From bb8b005036610ba32a4534b5721e0c73caf46758 Mon Sep 17 00:00:00 2001 From: "Jamal I. Mustafa" Date: Sat, 1 Jun 2019 12:25:47 -0700 Subject: [PATCH] fix trailing whitespace and unnecessary blank lines --- config/make.inc.alpha | 5 +- config/make.inc.g95 | 5 +- config/make.inc.gfort | 13 +- config/make.inc.gfort.dynlib | 11 +- config/make.inc.gfort.travisci | 7 +- config/make.inc.ifort | 5 +- config/make.inc.ifort_tcm | 5 +- config/make.inc.macosx.homebrew | 10 +- config/make.inc.macosx.macports | 6 +- config/make.inc.nag | 14 +- config/make.inc.pathscale | 7 +- config/make.inc.pgf90 | 10 +- config/make.inc.qe | 5 +- config/make.inc.sun | 4 - config/make.inc.xlf | 15 +- examples/example01/gaas.win | 24 +- examples/example02/lead.win | 137 +- examples/example03/silicon.win | 146 +- examples/example04/copper.win | 135 +- examples/example05/diamond.win | 2 +- examples/example06/copper.win | 137 +- examples/example07/silane.win | 4 +- examples/example08/iron_dn.win | 1054 +++++---- examples/example08/iron_up.win | 1054 +++++---- examples/example09/BaTiO3.win | 132 +- examples/example10/graphite.win | 146 +- examples/example11/silicon.win | 130 +- examples/example12/benzene.win | 1 - examples/example13/cnt55.win | 63 +- examples/example14/defected/Na_13chain.win | 111 +- examples/example14/periodic/Na_chain.win | 88 +- examples/example15/defected/cnt+si.win | 1 - examples/example15/periodic/cnt.win | 1 - examples/example16-noqe/Si.win | 146 +- examples/example16-withqe/Si.win | 146 +- examples/example17/Fe.win | 1034 ++++----- examples/example18/Fe.win | 1038 ++++----- examples/example19/Fe.win | 1036 ++++----- examples/example20/LaVO3.win | 35 +- examples/example20/SrMnO3/SrMnO3-d.win | 33 +- examples/example20/SrMnO3/SrMnO3-eg.win | 27 +- examples/example20/SrMnO3/SrMnO3-t2g.win | 27 +- .../example21/atom_centered_As_sp/GaAs.win | 132 +- .../example21/atom_centered_Ga_p/GaAs.win | 132 +- .../example21/atom_centered_Ga_s/GaAs.win | 132 +- .../example21/atom_centered_Ga_sp/GaAs.win | 132 +- examples/example21/bond_centered/GaAs.win | 132 +- examples/example22/s_at_0.00/Cu.win | 130 +- examples/example22/s_at_0.25/Cu.win | 130 +- examples/example22/s_at_0.50/Cu.win | 130 +- examples/example23/INPUTS/silicon.gw.win | 130 +- examples/example23/INPUTS/silicon.win | 130 +- examples/example24/input/Te.win | 28 +- examples/example25/GaAs.win | 12 +- examples/example26/GaAs.win | 134 +- examples/example27/erfc/si.win | 130 +- examples/example27/gaussian/si.win | 130 +- examples/example27/isolated/si.win | 130 +- examples/example28/diamond.win | 2 +- examples/example29/Pt.win | 2004 ++++++++--------- examples/example30/GaAs.win | 2004 ++++++++--------- 61 files changed, 6420 insertions(+), 6474 deletions(-) diff --git a/config/make.inc.alpha b/config/make.inc.alpha index a05602529..878e8de96 100644 --- a/config/make.inc.alpha +++ b/config/make.inc.alpha @@ -3,7 +3,6 @@ #====== F90 = f90 -FCOPTS = -fast -LDOPTS = -fast +FCOPTS = -fast +LDOPTS = -fast LIBS = -lcxml - diff --git a/config/make.inc.g95 b/config/make.inc.g95 index bd46b8286..211ff4a8f 100644 --- a/config/make.inc.g95 +++ b/config/make.inc.g95 @@ -2,7 +2,7 @@ # g95 #=================== F90 = g95 -FCOPTS = -O2 +FCOPTS = -O2 LDOPTS = -O2 @@ -18,6 +18,3 @@ LDOPTS = -O2 #======================= #LIBDIR = /usr/local/lib #LIBS = -L$(LIBDIR) -llapack -lblas - - - diff --git a/config/make.inc.gfort b/config/make.inc.gfort index af3cd3f77..1b61fb641 100644 --- a/config/make.inc.gfort +++ b/config/make.inc.gfort @@ -4,14 +4,14 @@ F90 = gfortran #Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper -#COMMS = mpi +#COMMS = mpi #MPIF90 = mpgfortran #mpif90 -FCOPTS = -O3 +FCOPTS = -O3 LDOPTS = #Next two lines are good for debugging -#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -25,7 +25,7 @@ LDOPTS = #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -35,8 +35,3 @@ LDOPTS = # on Ubuntu #======================= LIBS = -llapack -lblas - - - - - diff --git a/config/make.inc.gfort.dynlib b/config/make.inc.gfort.dynlib index ac60743d3..4f711bd38 100644 --- a/config/make.inc.gfort.dynlib +++ b/config/make.inc.gfort.dynlib @@ -4,14 +4,14 @@ F90 = gfortran #Add next two lines for parallel postw90. Choose the correct name of the mpi f90 wrapper -#COMMS = mpi +#COMMS = mpi #MPIF90 = mpgfortran #mpif90 FCOPTS = -O3 -fPIC LDOPTS = -fPIC #Next two lines are good for debugging -#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +#FCOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #LDOPTS = -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace @@ -25,7 +25,7 @@ LDOPTS = -fPIC #======================= # NETLIB LAPACK and BLAS #======================= -#LIBDIR = /rscratch/jry20/LIB/gfortran +#LIBDIR = /rscratch/jry20/LIB/gfortran #LIBS = -L$(LIBDIR) -llapack -lblas #======================= @@ -35,8 +35,3 @@ LDOPTS = -fPIC # on Ubuntu #======================= LIBS = -llapack -lblas - - - - - diff --git a/config/make.inc.gfort.travisci b/config/make.inc.gfort.travisci index 3fa7deb6b..21d4b040d 100644 --- a/config/make.inc.gfort.travisci +++ b/config/make.inc.gfort.travisci @@ -4,12 +4,12 @@ F90 = gfortran # Keep these committed - we test for the time being only the serial version -#COMMS = mpi +#COMMS = mpi #MPIF90 = mpgfortran #mpif90 # Options for debugging When we move to 4.9 add -fsanitize=leak -FCOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace -LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +FCOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace +LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-pointer -fno-realloc-lhs -fcheck=bounds,do,recursion,pointer -ffree-form -Wall -Waliasing -Wsurprising -Wline-truncation -Wno-tabs -Wno-uninitialized -Wno-unused-dummy-argument -Wno-unused -Wno-character-truncation -O1 -g -fbacktrace #======================= # System LAPACK and BLAS @@ -18,4 +18,3 @@ LDOPTS = -fprofile-arcs -ftest-coverage -fstrict-aliasing -fno-omit-frame-poin # on Ubuntu #======================= LIBS = -llapack -lblas - diff --git a/config/make.inc.ifort b/config/make.inc.ifort index fb669b92b..d4a4fab76 100644 --- a/config/make.inc.ifort +++ b/config/make.inc.ifort @@ -5,8 +5,8 @@ F90 = ifort COMMS=mpi MPIF90=mpiifort -FCOPTS=-O2 -LDOPTS=-O2 +FCOPTS=-O2 +LDOPTS=-O2 #======================================================== # Intel mkl libraries. Set LIBPATH if not in default path @@ -20,4 +20,3 @@ LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread #======================= #LIBDIR = /usr/local/lib #LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas - diff --git a/config/make.inc.ifort_tcm b/config/make.inc.ifort_tcm index 13fbc7f2a..09c449ad8 100644 --- a/config/make.inc.ifort_tcm +++ b/config/make.inc.ifort_tcm @@ -7,7 +7,7 @@ F90 = ifort COMMS=mpi MPIF90=mpifort FCOPTS = -O3 -LDOPTS = +LDOPTS = #useful debuf options #FCOPTS=-Ddebug -O0 -g -fno-omit-frame-pointer -debug extended -traceback -C -Ddebug -stand f95 -warn all @@ -17,11 +17,10 @@ LDOPTS = # Intel mkl libraries. Set LIBPATH if not in default path #======================================================== -LIBS = -L$(LIBDIR) -Bstatic -lmkl +LIBS = -L$(LIBDIR) -Bstatic -lmkl #======================= # ATLAS Blas and LAPACK #======================= #LIBDIR = /usr/local/lib #LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas - diff --git a/config/make.inc.macosx.homebrew b/config/make.inc.macosx.homebrew index 9356b89ab..ab1f5ee96 100644 --- a/config/make.inc.macosx.homebrew +++ b/config/make.inc.macosx.homebrew @@ -31,15 +31,13 @@ SHAREDLIBFLAGS=-dynamiclib ## then compile with the -ff2c option to gfortran to use ## C-style conventions for functions returning complex values - ## otherwise, we get sigsev... however, -ff2c is not compatible -## with openmpi from brew!!! (at least on March 2017). +## with openmpi from brew!!! (at least on March 2017). ## This is because -ff2c implies -fsecond-underscore ## (see https://gcc.gnu.org/onlinedocs/gfortran/Code-Gen-Options.html) -## +## ## Therefore, you need first to install blas/lapack libraries from ## brew install homebrew/science/openblas ## and then use the following options -FCOPTS=-O2 -LDOPTS=-O2 +FCOPTS=-O2 +LDOPTS=-O2 LIBS = -L/usr/local/opt/openblas/lib -lblas -llapack - - diff --git a/config/make.inc.macosx.macports b/config/make.inc.macosx.macports index 8e032a8e2..10b0e18a9 100644 --- a/config/make.inc.macosx.macports +++ b/config/make.inc.macosx.macports @@ -21,7 +21,7 @@ CC = cc ## two lines. ## To get openmpi with MacPorts, use for instance ## sudo port install openmpi-default -## Note that with MacPorts, the +## Note that with MacPorts, the ## 'mpirun' executable needed to run the code ## is called 'mpirun-openmpirun-mp' ## (You could also use mpich instead of openmpi.) @@ -42,7 +42,7 @@ SHAREDLIBFLAGS=-dynamiclib ## libraries provided by Apple are compiled with the ## C interface instead of the Fortran interface. ## Instead, remove the -ff2c flags (both from FCOPTS -## and from LDOPTS) if you have downloaded and +## and from LDOPTS) if you have downloaded and ## compiled the BLAS and LAPACK libraries from netlib.org. ## ## IF YOU DON'T DO THE CORRECT THING, THE CODE COMPILES BUT @@ -60,4 +60,4 @@ LIBS = -framework Accelerate # other options: do not use -ff2c but instead: # port vecLibfort (wrapper to Accelerate): LIBS = -L/opt/local/lib -lvecLibFort # port atlas: LIBS = -L/opt/local/lib -lsatlas -# port openblas +lapack: LIBS = -L/opt/local/lib -lopenblas \ No newline at end of file +# port openblas +lapack: LIBS = -L/opt/local/lib -lopenblas diff --git a/config/make.inc.nag b/config/make.inc.nag index 1d3a591a5..c8d10afb8 100644 --- a/config/make.inc.nag +++ b/config/make.inc.nag @@ -1,25 +1,23 @@ #======================= -# NAG -#======================= +# NAG +#======================= -F90 = nagfor -FCOPTS = -DNAG +F90 = nagfor +FCOPTS = -DNAG #======================= # ATLAS Blas and LAPACK #======================= LIBDIR = /usr/local/lib LIBS = -L$(LIBDIR) -llapack -lf77blas -lcblas -latlas - + #======================= # NETLIB LAPACK and BLAS #======================= - + #LIBDIR = /usr/local/lib #LIBS = -L$(LIBDIR) -llapack -lblas # ACML for blas and lapack LIBS = -lacml - - diff --git a/config/make.inc.pathscale b/config/make.inc.pathscale index 00cf5d8d9..b979150d2 100644 --- a/config/make.inc.pathscale +++ b/config/make.inc.pathscale @@ -1,9 +1,8 @@ #Pathscale #========= F90= pathf90 -FCOPTS = -O3 -LDOPTS = -LIBS = -lacml +FCOPTS = -O3 +LDOPTS = +LIBS = -lacml # ACML libraries are freely available from http://www.amd.com - diff --git a/config/make.inc.pgf90 b/config/make.inc.pgf90 index a95d4e4ac..fdd5953f6 100644 --- a/config/make.inc.pgf90 +++ b/config/make.inc.pgf90 @@ -1,5 +1,5 @@ #===== -#pgf90 +#pgf90 #===== F90 = pgf90 @@ -9,11 +9,9 @@ F90 = pgf90 #MPIF90 = mppgf90 # mpif90 FCOPTS = -fast -LDOPTS = +LDOPTS = # Debug options -#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard +#FCOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard #LDOPTS = -g -Mbounds -Mchkptr -Minform=warn -Mstandard -LIBS = -llapack -lblas - - +LIBS = -llapack -lblas diff --git a/config/make.inc.qe b/config/make.inc.qe index 969d9c99b..73bb4cfb6 100644 --- a/config/make.inc.qe +++ b/config/make.inc.qe @@ -9,7 +9,7 @@ include ../../make.inc # rewrite to our variable names F90=$(MPIF90) -FCOPTS=$(F90FLAGS) +FCOPTS=$(F90FLAGS) # here we use sed to re-write the library paths. This is only relevant # if we are using the Q-E internal lapack and blas. Q-E refers to them @@ -17,6 +17,3 @@ FCOPTS=$(F90FLAGS) LIBS = `echo $(LAPACK_LIBS) | sed -e "s/..\/flib/..\/..\/flib/g"` \ `echo $(BLAS_LIBS) | sed -e "s/..\/flib/..\/..\/flib/g"` $(MASS_LIBS) - - - diff --git a/config/make.inc.sun b/config/make.inc.sun index 3e6277454..fff6d0cf2 100644 --- a/config/make.inc.sun +++ b/config/make.inc.sun @@ -18,7 +18,3 @@ LDOPTS = -fast -xO3 -xlic_lib=sunperf # Leave blank if asking for sun performance libraries LIBS = - - - - diff --git a/config/make.inc.xlf b/config/make.inc.xlf index 7e103f9a7..3bee7f9a3 100644 --- a/config/make.inc.xlf +++ b/config/make.inc.xlf @@ -1,15 +1,15 @@ #======================= -# IBM Power series AIX +# IBM Power series AIX # PowerPc AIX / Linux #======================= # -F90= xlf95_r +F90= xlf95_r FCOPTS = -qfree=f90 -qsuffix=f=f90 -qsuffix=cpp=F90 -qarch=auto -O3 -LDOPTS = -qfree=f90 -qsuffix=f=f90 -qsuffix=cpp=F90 -qarch=auto -LIBDIR = -LIBS = -L$(LIBDIR) -llapack -lessl - +LDOPTS = -qfree=f90 -qsuffix=f=f90 -qsuffix=cpp=F90 -qarch=auto +LIBDIR = +LIBS = -L$(LIBDIR) -llapack -lessl + # Notes: This will compile with the default addressing (either 64 or 32) # To explicitly specify the adressing use -q64 or -q32 # @@ -17,6 +17,3 @@ LIBS = -L$(LIBDIR) -llapack -lessl # http://www.netlib.org/lapack/ # and (optionally) the essl wrappers # http://www.netlib.org/lapack/essl/ - - - diff --git a/examples/example01/gaas.win b/examples/example01/gaas.win index 237bfe529..d69f763a6 100644 --- a/examples/example01/gaas.win +++ b/examples/example01/gaas.win @@ -1,7 +1,7 @@ ! Gallium Arsenide: Tutorial Example 1 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 ! SYSTEM @@ -15,9 +15,9 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac - + begin projections As:sp3 end projections @@ -27,14 +27,14 @@ end projections mp_grid : 2 2 2 begin kpoints -0.0 0.0 0.0 -0.0 0.0 0.5 -0.0 0.5 0.0 -0.0 0.5 0.5 -0.5 0.0 0.0 -0.5 0.0 0.5 -0.5 0.5 0.0 -0.5 0.5 0.5 +0.0 0.0 0.0 +0.0 0.0 0.5 +0.0 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.0 +0.5 0.0 0.5 +0.5 0.5 0.0 +0.5 0.5 0.5 end kpoints !We set this flag to read the bloch states from diff --git a/examples/example02/lead.win b/examples/example02/lead.win index d95d45823..d9ddfec80 100644 --- a/examples/example02/lead.win +++ b/examples/example02/lead.win @@ -1,13 +1,13 @@ ! Lead : Tutorial Example 2 - num_wann = 4 - num_iter = 20 + num_wann = 4 + num_iter = 20 ! SYSTEM begin unit_cell_cart bohr --4.67775 0.00000 4.67775 +-4.67775 0.00000 4.67775 0.00000 4.67775 4.67775 -4.67775 4.67775 0.00000 @@ -16,7 +16,7 @@ end unit_cell_cart begin atoms_frac Pb 0.00 0.00 0.00 end atoms_frac - + begin projections Pb:sp3 end projections @@ -26,69 +26,68 @@ end projections mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/examples/example03/silicon.win b/examples/example03/silicon.win index 84fced4b2..8a2ec5494 100644 --- a/examples/example03/silicon.win +++ b/examples/example03/silicon.win @@ -1,4 +1,4 @@ -num_bands = 12 +num_bands = 12 num_wann = 8 dis_win_max = 17.0d0 @@ -11,17 +11,17 @@ num_print_cycles = 10 Begin Atoms_Frac Si -0.25 0.75 -0.25 -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 End Atoms_Frac - -Begin Projections -Si : sp3 -End Projections - + +Begin Projections +Si : sp3 +End Projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -37,70 +37,68 @@ mp_grid = 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 End Kpoints - - diff --git a/examples/example04/copper.win b/examples/example04/copper.win index aeda6d568..064cd3c6d 100644 --- a/examples/example04/copper.win +++ b/examples/example04/copper.win @@ -1,6 +1,6 @@ num_bands = 12 - num_wann = 7 - num_iter = 200 + num_wann = 7 + num_iter = 200 dis_win_max = 38.0 dis_froz_max = 13.0 @@ -19,7 +19,7 @@ end unit_cell_cart begin atoms_frac Cu 0.00 0.00 0.00 end atoms_frac - + begin projections Cu:d f=0.25,0.25,0.25:s @@ -41,69 +41,68 @@ end kpoint_path mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/examples/example05/diamond.win b/examples/example05/diamond.win index f2e334a8e..efb76f983 100644 --- a/examples/example05/diamond.win +++ b/examples/example05/diamond.win @@ -1,4 +1,4 @@ -num_wann = 4 +num_wann = 4 num_iter = 20 wannier_plot=.true. diff --git a/examples/example06/copper.win b/examples/example06/copper.win index 743b06c4f..fde1d3c93 100644 --- a/examples/example06/copper.win +++ b/examples/example06/copper.win @@ -1,6 +1,6 @@ num_bands = 12 -num_wann = 7 -num_iter = 200 +num_wann = 7 +num_iter = 200 dis_win_max = 38.0 dis_froz_max = 13.0 @@ -14,7 +14,7 @@ W 0.50 0.75 0.25 L 0.00 0.50 0.00 L 0.00 0.50 0.00 G 0.00 0.00 0.00 G 0.00 0.00 0.00 K 0.00 0.50 -0.50 End Kpoint_Path - + ! bands_plot = .true. ! fermi_surface_plot = .true. @@ -31,7 +31,7 @@ end unit_cell_cart begin atoms_frac Cu 0.00 0.00 0.00 end atoms_frac - + begin projections Cu:d f=0.25,0.25,0.25:s @@ -43,69 +43,68 @@ end projections mp_grid : 4 4 4 begin kpoints -0.0000 0.0000 0.0000 -0.0000 0.2500 0.0000 -0.0000 0.5000 0.0000 -0.0000 0.7500 0.0000 -0.2500 0.0000 0.0000 -0.2500 0.2500 0.0000 -0.2500 0.5000 0.0000 -0.2500 0.7500 0.0000 -0.5000 0.0000 0.0000 -0.5000 0.2500 0.0000 -0.5000 0.5000 0.0000 -0.5000 0.7500 0.0000 -0.7500 0.0000 0.0000 -0.7500 0.2500 0.0000 -0.7500 0.5000 0.0000 -0.7500 0.7500 0.0000 -0.0000 0.0000 0.2500 -0.0000 0.2500 0.2500 -0.0000 0.5000 0.2500 -0.0000 0.7500 0.2500 -0.2500 0.0000 0.2500 -0.2500 0.2500 0.2500 -0.2500 0.5000 0.2500 -0.2500 0.7500 0.2500 -0.5000 0.0000 0.2500 -0.5000 0.2500 0.2500 -0.5000 0.5000 0.2500 -0.5000 0.7500 0.2500 -0.7500 0.0000 0.2500 -0.7500 0.2500 0.2500 -0.7500 0.5000 0.2500 -0.7500 0.7500 0.2500 -0.0000 0.0000 0.5000 -0.0000 0.2500 0.5000 -0.0000 0.5000 0.5000 -0.0000 0.7500 0.5000 -0.2500 0.0000 0.5000 -0.2500 0.2500 0.5000 -0.2500 0.5000 0.5000 -0.2500 0.7500 0.5000 -0.5000 0.0000 0.5000 -0.5000 0.2500 0.5000 -0.5000 0.5000 0.5000 -0.5000 0.7500 0.5000 -0.7500 0.0000 0.5000 -0.7500 0.2500 0.5000 -0.7500 0.5000 0.5000 -0.7500 0.7500 0.5000 -0.0000 0.0000 0.7500 -0.0000 0.2500 0.7500 -0.0000 0.5000 0.7500 -0.0000 0.7500 0.7500 -0.2500 0.0000 0.7500 -0.2500 0.2500 0.7500 -0.2500 0.5000 0.7500 -0.2500 0.7500 0.7500 -0.5000 0.0000 0.7500 -0.5000 0.2500 0.7500 -0.5000 0.5000 0.7500 -0.5000 0.7500 0.7500 -0.7500 0.0000 0.7500 -0.7500 0.2500 0.7500 -0.7500 0.5000 0.7500 -0.7500 0.7500 0.7500 +0.0000 0.0000 0.0000 +0.0000 0.2500 0.0000 +0.0000 0.5000 0.0000 +0.0000 0.7500 0.0000 +0.2500 0.0000 0.0000 +0.2500 0.2500 0.0000 +0.2500 0.5000 0.0000 +0.2500 0.7500 0.0000 +0.5000 0.0000 0.0000 +0.5000 0.2500 0.0000 +0.5000 0.5000 0.0000 +0.5000 0.7500 0.0000 +0.7500 0.0000 0.0000 +0.7500 0.2500 0.0000 +0.7500 0.5000 0.0000 +0.7500 0.7500 0.0000 +0.0000 0.0000 0.2500 +0.0000 0.2500 0.2500 +0.0000 0.5000 0.2500 +0.0000 0.7500 0.2500 +0.2500 0.0000 0.2500 +0.2500 0.2500 0.2500 +0.2500 0.5000 0.2500 +0.2500 0.7500 0.2500 +0.5000 0.0000 0.2500 +0.5000 0.2500 0.2500 +0.5000 0.5000 0.2500 +0.5000 0.7500 0.2500 +0.7500 0.0000 0.2500 +0.7500 0.2500 0.2500 +0.7500 0.5000 0.2500 +0.7500 0.7500 0.2500 +0.0000 0.0000 0.5000 +0.0000 0.2500 0.5000 +0.0000 0.5000 0.5000 +0.0000 0.7500 0.5000 +0.2500 0.0000 0.5000 +0.2500 0.2500 0.5000 +0.2500 0.5000 0.5000 +0.2500 0.7500 0.5000 +0.5000 0.0000 0.5000 +0.5000 0.2500 0.5000 +0.5000 0.5000 0.5000 +0.5000 0.7500 0.5000 +0.7500 0.0000 0.5000 +0.7500 0.2500 0.5000 +0.7500 0.5000 0.5000 +0.7500 0.7500 0.5000 +0.0000 0.0000 0.7500 +0.0000 0.2500 0.7500 +0.0000 0.5000 0.7500 +0.0000 0.7500 0.7500 +0.2500 0.0000 0.7500 +0.2500 0.2500 0.7500 +0.2500 0.5000 0.7500 +0.2500 0.7500 0.7500 +0.5000 0.0000 0.7500 +0.5000 0.2500 0.7500 +0.5000 0.5000 0.7500 +0.5000 0.7500 0.7500 +0.7500 0.0000 0.7500 +0.7500 0.2500 0.7500 +0.7500 0.5000 0.7500 +0.7500 0.7500 0.7500 end kpoints - diff --git a/examples/example07/silane.win b/examples/example07/silane.win index 4b50fd768..37a3ebe3a 100644 --- a/examples/example07/silane.win +++ b/examples/example07/silane.win @@ -1,4 +1,4 @@ -num_wann = 4 +num_wann = 4 num_iter = 20 begin atoms_cart @@ -20,7 +20,7 @@ bohr 0.0 0.0 12.0 end unit_cell_cart -mp_grid : 1 1 1 +mp_grid : 1 1 1 gamma_only : true begin kpoints diff --git a/examples/example08/iron_dn.win b/examples/example08/iron_dn.win index d0be47db9..e87068c72 100644 --- a/examples/example08/iron_dn.win +++ b/examples/example08/iron_dn.win @@ -1,13 +1,13 @@ -num_bands = 14 -num_wann = 9 +num_bands = 14 +num_wann = 9 bands_plot = true dis_win_max = 70.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 num_iter = 400 -mp_grid = 8 8 8 +mp_grid = 8 8 8 dis_mix_ratio = 1.0 @@ -19,16 +19,16 @@ begin projections Fe:s;p;d end projections -begin kpoint_path -G 0.0000 0.0000 0.0000 H 0.500 -0.5000 -0.5000 -H 0.500 -0.5000 -0.5000 P 0.7500 0.2500 -0.2500 -P 0.7500 0.2500 -0.2500 N 0.5000 0.0000 -0.5000 -N 0.5000 0.0000 -0.5000 G 0.0000 0.0000 0.000 -G 0.0000 0.0000 0.000 H 0.5 0.5 0.5 -H 0.5 0.5 0.5 N 0.5 0.0 0.0 -N 0.5 0.0 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 P 0.75 0.25 -0.25 -P 0.75 0.25 -0.25 N 0.5 0.0 0.0 +begin kpoint_path +G 0.0000 0.0000 0.0000 H 0.500 -0.5000 -0.5000 +H 0.500 -0.5000 -0.5000 P 0.7500 0.2500 -0.2500 +P 0.7500 0.2500 -0.2500 N 0.5000 0.0000 -0.5000 +N 0.5000 0.0000 -0.5000 G 0.0000 0.0000 0.000 +G 0.0000 0.0000 0.000 H 0.5 0.5 0.5 +H 0.5 0.5 0.5 N 0.5 0.0 0.0 +N 0.5 0.0 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 P 0.75 0.25 -0.25 +P 0.75 0.25 -0.25 N 0.5 0.0 0.0 end kpoint_path begin unit_cell_cart @@ -39,518 +39,516 @@ bohr end unit_cell_cart begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.12500000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.37500000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.62500000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.00000000 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0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example10/graphite.win b/examples/example10/graphite.win index 2551efcdb..9ddfb3c83 100644 --- a/examples/example10/graphite.win +++ b/examples/example10/graphite.win @@ -1,5 +1,5 @@ -num_bands = 20 -num_wann = 10 +num_bands = 20 +num_wann = 10 dis_win_max = 19.2d0 dis_froz_max = 9.8d0 @@ -14,7 +14,7 @@ bands_plot = true begin kpoint_path G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000 -M 0.5000000000 -0.5000000000 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 +M 0.5000000000 -0.5000000000 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 A 0.0000000000 0.0000000000 0.5000000000 end kpoint_path @@ -26,12 +26,12 @@ C1 0.0000000000 0.0000000000 0.7500000000 C1 0.3333333333 0.6666666667 0.2500000000 C2 -0.3333333333 -0.6666666667 0.7500000000 End Atoms_Frac - -Begin Projections + +Begin Projections C1:sp2;pz C2:pz -End Projections - +End Projections + Begin Unit_Cell_Cart 2.1304215583 -1.2299994602 0.0000000000 0.0000000000 2.4599989204 0.0000000000 @@ -39,74 +39,72 @@ Begin Unit_Cell_Cart End Unit_Cell_Cart -mp_grid = 4 4 4 +mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 End Kpoints - - diff --git a/examples/example11/silicon.win b/examples/example11/silicon.win index ecd812932..618a2dcde 100644 --- a/examples/example11/silicon.win +++ b/examples/example11/silicon.win @@ -53,7 +53,7 @@ end atoms_frac !! begin kpoint_path !! L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 !! G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -!! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +!! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 !! K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 !! end kpoint_path @@ -68,68 +68,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example12/benzene.win b/examples/example12/benzene.win index e5775743d..ee12d5ab1 100644 --- a/examples/example12/benzene.win +++ b/examples/example12/benzene.win @@ -75,4 +75,3 @@ bohr 0.000 30.0000000 0.000 0.000 0.0000000 30.000 end_unit_cell_cart - diff --git a/examples/example13/cnt55.win b/examples/example13/cnt55.win index 2b2e83c35..609be182e 100644 --- a/examples/example13/cnt55.win +++ b/examples/example13/cnt55.win @@ -55,36 +55,36 @@ c= -3.3780, -0.7128, 0.6157 :pz :z= -3.3780, -0.7128, 0.0000 :x=0,0,1 c= -1.7172, -2.9575, 0.6157 :pz :z= -1.7172, -2.9575, 0.0000 :x=0,0,1 c= -0.3593, -3.3906, 0.6157 :pz :z= -0.3593, -3.3906, 0.0000 :x=0,0,1 c= 2.3031, -2.5403, 0.6157 :pz :z= 2.3031, -2.5403, 0.0000 :x=0,0,1 -c= -2.7274, -1.9677, -0.6157 :s -c= 1.0382, -3.1740, -0.6157 :s -c= 3.3780, 0.0000, -0.6157 :s -c= 1.0382, 3.1740, -0.6157 :s -c= -2.7274, 1.9677, -0.6157 :s -c= -3.2649, -1.0539, 0.0000 :s -c= -2.0101, -2.7489, 0.0000 :s -c= 0.0000, -3.3906, 0.0000 :s -c= 2.0101, -2.7489, 0.0000 :s -c= 3.2649, -1.0539, 0.0000 :s -c= 3.2649, 1.0539, 0.0000 :s -c= 2.0101, 2.7489, 0.0000 :s -c= 0.0000, 3.3906, 0.0000 :s -c= -2.0101, 2.7489, 0.0000 :s -c= -3.2649, 1.0539, 0.0000 :s -c= -1.0382, -3.1740, 0.6157 :s -c= 2.7274, -1.9677, 0.6157 :s -c= 2.7274, 1.9677, 0.6157 :s -c= -1.0382, 3.1740, 0.6157 :s -c= -3.3780, 0.0000, 0.6157 :s -c= -3.2649, -1.0539, 1.2314 :s -c= -2.0101, -2.7489, 1.2314 :s -c= 0.0000, -3.3906, 1.2314 :s -c= 2.0101, -2.7489, 1.2314 :s -c= 3.2649, -1.0539, 1.2314 :s -c= 3.2649, 1.0539, 1.2314 :s -c= 2.0101, 2.7489, 1.2314 :s -c= 0.0000, 3.3906, 1.2314 :s -c= -2.0101, 2.7489, 1.2314 :s -c= -3.2649, 1.0539, 1.2314 :s +c= -2.7274, -1.9677, -0.6157 :s +c= 1.0382, -3.1740, -0.6157 :s +c= 3.3780, 0.0000, -0.6157 :s +c= 1.0382, 3.1740, -0.6157 :s +c= -2.7274, 1.9677, -0.6157 :s +c= -3.2649, -1.0539, 0.0000 :s +c= -2.0101, -2.7489, 0.0000 :s +c= 0.0000, -3.3906, 0.0000 :s +c= 2.0101, -2.7489, 0.0000 :s +c= 3.2649, -1.0539, 0.0000 :s +c= 3.2649, 1.0539, 0.0000 :s +c= 2.0101, 2.7489, 0.0000 :s +c= 0.0000, 3.3906, 0.0000 :s +c= -2.0101, 2.7489, 0.0000 :s +c= -3.2649, 1.0539, 0.0000 :s +c= -1.0382, -3.1740, 0.6157 :s +c= 2.7274, -1.9677, 0.6157 :s +c= 2.7274, 1.9677, 0.6157 :s +c= -1.0382, 3.1740, 0.6157 :s +c= -3.3780, 0.0000, 0.6157 :s +c= -3.2649, -1.0539, 1.2314 :s +c= -2.0101, -2.7489, 1.2314 :s +c= 0.0000, -3.3906, 1.2314 :s +c= 2.0101, -2.7489, 1.2314 :s +c= 3.2649, -1.0539, 1.2314 :s +c= 3.2649, 1.0539, 1.2314 :s +c= 2.0101, 2.7489, 1.2314 :s +c= 0.0000, 3.3906, 1.2314 :s +c= -2.0101, 2.7489, 1.2314 :s +c= -3.2649, 1.0539, 1.2314 :s End Projections Begin Unit_Cell_Cart @@ -101,7 +101,7 @@ Begin KPoints 0.0 0.0 0.6 0.0 0.0 0.8 End KPoints - + Begin Atoms_Cart Ang C 3.378034423 -0.712837316 -0.615700000 @@ -125,4 +125,3 @@ C -1.717153078 -2.957521008 0.615700000 C -0.359290473 -3.390555052 0.615700000 C 2.303060204 -2.540325691 0.615700000 End Atoms_Cart - diff --git a/examples/example14/defected/Na_13chain.win b/examples/example14/defected/Na_13chain.win index dcc25cbee..f07ce8c5a 100644 --- a/examples/example14/defected/Na_13chain.win +++ b/examples/example14/defected/Na_13chain.win @@ -1,64 +1,63 @@ -num_bands = 39 -num_wann = 13 -conv_tol = 1.0d-10 -conv_window = 10 - -dis_win_max = 0.0 -dis_froz_max = -2.7545 -dis_conv_tol = 1.0d-10 -dis_conv_window = 10 -dis_mix_ratio = 0.5 - -guiding_centres = .true. -num_print_cycles = 10 +num_bands = 39 +num_wann = 13 +conv_tol = 1.0d-10 +conv_window = 10 + +dis_win_max = 0.0 +dis_froz_max = -2.7545 +dis_conv_tol = 1.0d-10 +dis_conv_window = 10 +dis_mix_ratio = 0.5 + +guiding_centres = .true. +num_print_cycles = 10 gamma_only = .true. translate_home_cell=.true. -begin unit_cell_cart -ang - 42.25 0.00 0.00 - 0.00 10.00 0.00 - 0.00 0.00 10.00 -end unit_cell_cart - -begin atoms_frac - Na 0.0385 0.5 0.5 - Na 0.1154 0.5 0.5 - Na 0.1923 0.5 0.5 - Na 0.2692 0.5 0.5 - Na 0.3462 0.5 0.5 - Na 0.4231 0.5 0.5 - Na 0.4500 0.5 0.5 - Na 0.5769 0.5 0.5 - Na 0.6538 0.5 0.5 - Na 0.7308 0.5 0.5 - Na 0.8077 0.5 0.5 - Na 0.8846 0.5 0.5 - Na 0.9615 0.5 0.5 -end atoms_frac - -begin projections -Na:sp-1 -end projections - -mp_grid : 1 1 1 - -begin kpoints - 0.00 0.00 0.00 -end kpoints - -transport = .true. -transport_mode = lcr -tran_read_ht=.false. -one_dim_axis = x -fermi_energy = -2.7545 -tran_win_min = -5.0 -tran_win_max = 5.0 -tran_energy_step = 0.01 -translation_centre_frac = 0.5 0.5 0.5 +begin unit_cell_cart +ang + 42.25 0.00 0.00 + 0.00 10.00 0.00 + 0.00 0.00 10.00 +end unit_cell_cart + +begin atoms_frac + Na 0.0385 0.5 0.5 + Na 0.1154 0.5 0.5 + Na 0.1923 0.5 0.5 + Na 0.2692 0.5 0.5 + Na 0.3462 0.5 0.5 + Na 0.4231 0.5 0.5 + Na 0.4500 0.5 0.5 + Na 0.5769 0.5 0.5 + Na 0.6538 0.5 0.5 + Na 0.7308 0.5 0.5 + Na 0.8077 0.5 0.5 + Na 0.8846 0.5 0.5 + Na 0.9615 0.5 0.5 +end atoms_frac + +begin projections +Na:sp-1 +end projections + +mp_grid : 1 1 1 + +begin kpoints + 0.00 0.00 0.00 +end kpoints + +transport = .true. +transport_mode = lcr +tran_read_ht=.false. +one_dim_axis = x +fermi_energy = -2.7545 +tran_win_min = -5.0 +tran_win_max = 5.0 +tran_energy_step = 0.01 +translation_centre_frac = 0.5 0.5 0.5 tran_num_ll = 3 tran_num_cell_ll = 3 dist_cutoff = 9.76 dist_cutoff_mode = one_dim - diff --git a/examples/example14/periodic/Na_chain.win b/examples/example14/periodic/Na_chain.win index de533e954..0e5beae4f 100644 --- a/examples/example14/periodic/Na_chain.win +++ b/examples/example14/periodic/Na_chain.win @@ -1,54 +1,54 @@ -num_bands = 9 -num_wann = 3 -conv_tol = 1.0d-10 -conv_window = 10 - -dis_win_max = 0.0 -dis_froz_max = -2.740 -dis_conv_tol = 1.0d-10 -dis_conv_window = 10 -dis_mix_ratio = 0.5 - -guiding_centres = .true. -num_print_cycles = 10 +num_bands = 9 +num_wann = 3 +conv_tol = 1.0d-10 +conv_window = 10 + +dis_win_max = 0.0 +dis_froz_max = -2.740 +dis_conv_tol = 1.0d-10 +dis_conv_window = 10 +dis_mix_ratio = 0.5 + +guiding_centres = .true. +num_print_cycles = 10 gamma_only = .false. translate_home_cell=.true. -begin unit_cell_cart -ang - 9.75 0.00 0.00 - 0.00 10.00 0.00 - 0.00 0.00 10.00 -end unit_cell_cart +begin unit_cell_cart +ang + 9.75 0.00 0.00 + 0.00 10.00 0.00 + 0.00 0.00 10.00 +end unit_cell_cart -begin atoms_frac +begin atoms_frac Na 0.166666667 0.5 0.5 Na 0.500000000 0.5 0.5 Na 0.833333333 0.5 0.5 -end atoms_frac - -begin projections -Na:sp-1 -end projections - -mp_grid : 4 1 1 - -begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.00000000 -end kpoints - -transport = .true. -transport_mode = bulk -tran_read_ht=.false. -one_dim_axis = x -fermi_energy = -2.740 -tran_win_min = -5.0 -tran_win_max = 5.0 -tran_energy_step = 0.01 -translation_centre_frac = 0.5 0.5 0.5 +end atoms_frac + +begin projections +Na:sp-1 +end projections + +mp_grid : 4 1 1 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.00000000 +end kpoints + +transport = .true. +transport_mode = bulk +tran_read_ht=.false. +one_dim_axis = x +fermi_energy = -2.740 +tran_win_min = -5.0 +tran_win_max = 5.0 +tran_energy_step = 0.01 +translation_centre_frac = 0.5 0.5 0.5 tran_num_bb = 3 dist_cutoff_mode = one_dim diff --git a/examples/example15/defected/cnt+si.win b/examples/example15/defected/cnt+si.win index eaa44fc4d..61451b1bc 100644 --- a/examples/example15/defected/cnt+si.win +++ b/examples/example15/defected/cnt+si.win @@ -821,4 +821,3 @@ c=-1.58342228,-1.15042363,46.15:pz:z=-0.809016993454,-0.587785253559,0.0:x=0,0,1 c=-0.60481349,-1.86142453,44.02:pz:z=-0.309016993059,-0.951056516723,0.0:x=0,0,1 c=0.60481349,-1.86142453,46.15:pz:z=0.309016993059,-0.951056516723,0.0:x=0,0,1 end projections - diff --git a/examples/example15/periodic/cnt.win b/examples/example15/periodic/cnt.win index 1ad92399d..96f16b2e3 100644 --- a/examples/example15/periodic/cnt.win +++ b/examples/example15/periodic/cnt.win @@ -130,4 +130,3 @@ c=-1.58342228,-1.15042363,3.55:pz:z=-0.809016993454,-0.587785253559,0.0:x=0,0,1 c=-0.60481349,-1.86142453,1.42:pz:z=-0.309016993059,-0.951056516723,0.0:x=0,0,1 c=0.60481349,-1.86142453,3.55:pz:z=0.309016993059,-0.951056516723,0.0:x=0,0,1 end projections - diff --git a/examples/example16-noqe/Si.win b/examples/example16-noqe/Si.win index 1d9bccf2d..1a3a1a83e 100644 --- a/examples/example16-noqe/Si.win +++ b/examples/example16-noqe/Si.win @@ -21,7 +21,7 @@ boltz_relax_time = 10. #bands_plot = true #bands_plot_format = xmgr -num_bands = 12 +num_bands = 12 num_wann = 8 dis_win_max = 17.d0 dis_froz_max = 6.4d0 @@ -39,18 +39,18 @@ bohr end unit_cell_cart begin atoms_frac -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 Si -0.25 0.75 -0.25 End atoms_frac - -begin projections -Si : sp3 -end projections - + +begin projections +Si : sp3 +end projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -58,68 +58,68 @@ end kpoint_path mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 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0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 +end kpoints diff --git a/examples/example16-withqe/Si.win b/examples/example16-withqe/Si.win index 1d9bccf2d..1a3a1a83e 100644 --- a/examples/example16-withqe/Si.win +++ b/examples/example16-withqe/Si.win @@ -21,7 +21,7 @@ boltz_relax_time = 10. #bands_plot = true #bands_plot_format = xmgr -num_bands = 12 +num_bands = 12 num_wann = 8 dis_win_max = 17.d0 dis_froz_max = 6.4d0 @@ -39,18 +39,18 @@ bohr end unit_cell_cart begin atoms_frac -Si 0.00 0.00 0.00 +Si 0.00 0.00 0.00 Si -0.25 0.75 -0.25 End atoms_frac - -begin projections -Si : sp3 -end projections - + +begin projections +Si : sp3 +end projections + begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -58,68 +58,68 @@ end kpoint_path mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 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0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 -end kpoints \ No newline at end of file + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 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0.75000000 +end kpoints diff --git a/examples/example17/Fe.win b/examples/example17/Fe.win index 5db995784..994e9bb68 100644 --- a/examples/example17/Fe.win +++ b/examples/example17/Fe.win @@ -1,13 +1,13 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = true @@ -53,516 +53,516 @@ end atoms_frac mp_grid = 8 8 8 begin kpoints - 0.00000000 0.00000000 0.00000000 1.953125e-03 - 0.00000000 0.00000000 0.12500000 1.953125e-03 - 0.00000000 0.00000000 0.25000000 1.953125e-03 - 0.00000000 0.00000000 0.37500000 1.953125e-03 - 0.00000000 0.00000000 0.50000000 1.953125e-03 - 0.00000000 0.00000000 0.62500000 1.953125e-03 - 0.00000000 0.00000000 0.75000000 1.953125e-03 - 0.00000000 0.00000000 0.87500000 1.953125e-03 - 0.00000000 0.12500000 0.00000000 1.953125e-03 - 0.00000000 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ed148b4eb..693e8c322 100644 --- a/examples/example18/Fe.win +++ b/examples/example18/Fe.win @@ -1,13 +1,13 @@ -num_bands = 28 -num_wann = 18 +num_bands = 28 +num_wann = 18 -dis_win_min = -8.0d0 +dis_win_min = -8.0d0 dis_win_max = 70.0d0 dis_froz_min = -8.0d0 dis_froz_max = 30.0d0 -dis_num_iter = 500 +dis_num_iter = 500 -num_iter = 200 +num_iter = 200 dis_mix_ratio = 1.0 spinors = T @@ -15,7 +15,7 @@ begin projections Fe: sp3d2;dxy;dxz;dyz end projections -#fermi_energy = +#fermi_energy = kpath = true kpath_task = curv @@ -40,7 +40,7 @@ end kpoint_path #kslice_b2 = 0.5 0.5 0.5 #berry = true -#berry_task = ahc +#berry_task = ahc #berry_kmesh = 25 25 25 begin unit_cell_cart @@ -57,516 +57,516 @@ end atoms_frac mp_grid = 8 8 8 begin kpoints - 0.00000000 0.00000000 0.00000000 1.953125e-03 - 0.00000000 0.00000000 0.12500000 1.953125e-03 - 0.00000000 0.00000000 0.25000000 1.953125e-03 - 0.00000000 0.00000000 0.37500000 1.953125e-03 - 0.00000000 0.00000000 0.50000000 1.953125e-03 - 0.00000000 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0.87500000 0.62500000 1.953125e-03 + 0.87500000 0.87500000 0.75000000 1.953125e-03 + 0.87500000 0.87500000 0.87500000 1.953125e-03 end kpoints diff --git a/examples/example20/LaVO3.win b/examples/example20/LaVO3.win index c340cbd01..2a1869452 100644 --- a/examples/example20/LaVO3.win +++ b/examples/example20/LaVO3.win @@ -1,22 +1,22 @@ - conv_tol = 1d-12 - conv_window = 5 - num_iter = 400 - iprint = 2 + conv_tol = 1d-12 + conv_window = 5 + num_iter = 400 + iprint = 2 Begin Projections - V:l=2,mr=2,3,5 + V:l=2,mr=2,3,5 End Projections - dis_conv_tol = 1d-12 - dis_conv_window = 9 - dis_num_iter = 200 + dis_conv_tol = 1d-12 + dis_conv_window = 9 + dis_num_iter = 200 - num_wann = 3 + num_wann = 3 num_bands = 6 exclude_bands : 1-20,27-40 - - dis_win_min = 15.0 - dis_win_max = 18.5 + + dis_win_min = 15.0 + dis_win_max = 18.5 dis_spheres_first_wann = 1 dis_spheres_num = 1 @@ -29,7 +29,7 @@ Begin Unit_Cell_Cart Ang 3.7201157722 0.0000000000 0.0000000000 0.0000000000 3.7201157722 0.0000000000 - 0.0000000000 0.0000000000 4.0549261917 + 0.0000000000 0.0000000000 4.0549261917 End Unit_Cell_Cart Begin Atoms_Cart @@ -41,7 +41,7 @@ O 1.8600578861 0.0000000000 2.0274630959 O 1.8600578861 1.8600578861 0.0000000000 End Atoms_Cart -mp_grid = 6 6 6 +mp_grid = 6 6 6 Begin Kpoints 0.0000000000000000 0.0000000000000000 0.0000000000000000 @@ -263,9 +263,9 @@ Begin Kpoints End Kpoints - write_hr = true - bands_plot= true - bands_num_points = 30 + write_hr = true + bands_plot= true + bands_num_points = 30 begin kpoint_path G 0.00000 0.00000 0.00000 M 0.50000 0.50000 0.00000 M 0.50000 0.50000 0.00000 X 0.50000 0.00000 0.00000 @@ -275,4 +275,3 @@ Z 0.00000 0.00000 0.50000 A 0.50000 0.50000 0.50000 A 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 R 0.50000 0.00000 0.50000 X 0.50000 0.00000 0.00000 end kpoint_path - diff --git a/examples/example20/SrMnO3/SrMnO3-d.win b/examples/example20/SrMnO3/SrMnO3-d.win index 5fd629ea9..27a133694 100644 --- a/examples/example20/SrMnO3/SrMnO3-d.win +++ b/examples/example20/SrMnO3/SrMnO3-d.win @@ -1,22 +1,22 @@ - conv_tol = 1d-12 - conv_window = 5 - num_iter = 400 - iprint = 2 + conv_tol = 1d-12 + conv_window = 5 + num_iter = 400 + iprint = 2 Begin Projections - Mn:l=2,mr=1,2,3,4,5 + Mn:l=2,mr=1,2,3,4,5 End Projections - dis_conv_tol = 1d-12 - dis_conv_window = 9 - dis_num_iter = 200 + dis_conv_tol = 1d-12 + dis_conv_window = 9 + dis_num_iter = 200 num_wann = 5 num_bands = 9 exclude_bands : 1-16,26-40 - - dis_win_min = 10.3 - dis_win_max = 17.7 + + dis_win_min = 10.3 + dis_win_max = 17.7 dis_spheres_first_wann = 5 dis_spheres_num = 1 @@ -35,13 +35,13 @@ End Unit_Cell_Cart Begin Atoms_Cart Ang Sr 0.0000000000 0.0000000000 0.0000000000 -Mn 1.8230154816 1.8230154816 2.0235471845 +Mn 1.8230154816 1.8230154816 2.0235471845 O 0.0000000000 1.8230154816 2.0235471845 O 1.8230154816 0.0000000000 2.0235471845 O 1.8230154816 1.8230154816 0.0000000000 End Atoms_Cart -mp_grid = 6 6 6 +mp_grid = 6 6 6 Begin Kpoints 0.0000000000000000 0.0000000000000000 0.0000000000000000 @@ -263,9 +263,9 @@ Begin Kpoints End Kpoints - write_hr = true - bands_plot= true - bands_num_points = 30 + write_hr = true + bands_plot= true + bands_num_points = 30 begin kpoint_path G 0.00000 0.00000 0.00000 M 0.50000 0.50000 0.00000 M 0.50000 0.50000 0.00000 X 0.50000 0.00000 0.00000 @@ -275,4 +275,3 @@ Z 0.00000 0.00000 0.50000 A 0.50000 0.50000 0.50000 A 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 R 0.50000 0.00000 0.50000 X 0.50000 0.00000 0.00000 end kpoint_path - diff --git a/examples/example20/SrMnO3/SrMnO3-eg.win b/examples/example20/SrMnO3/SrMnO3-eg.win index e7b8fd519..0aec18892 100644 --- a/examples/example20/SrMnO3/SrMnO3-eg.win +++ b/examples/example20/SrMnO3/SrMnO3-eg.win @@ -1,20 +1,20 @@ - conv_tol = 1d-12 - conv_window = 5 - num_iter = 400 - iprint = 2 + conv_tol = 1d-12 + conv_window = 5 + num_iter = 400 + iprint = 2 Begin Projections Mn:l=2,mr=1,4 End Projections - dis_conv_tol = 1d-12 - dis_conv_window = 9 - dis_num_iter = 200 + dis_conv_tol = 1d-12 + dis_conv_window = 9 + dis_num_iter = 200 num_wann = 2 num_bands = 5 exclude_bands : 1-20,26-40 - + dis_win_min = 12.1 dis_win_max = 17.6 dis_spheres_first_wann = 4 @@ -36,13 +36,13 @@ End Unit_Cell_Cart Begin Atoms_Cart Ang Sr 0.0000000000 0.0000000000 0.0000000000 -Mn 1.8230154816 1.8230154816 2.0235471845 +Mn 1.8230154816 1.8230154816 2.0235471845 O 0.0000000000 1.8230154816 2.0235471845 O 1.8230154816 0.0000000000 2.0235471845 O 1.8230154816 1.8230154816 0.0000000000 End Atoms_Cart -mp_grid = 6 6 6 +mp_grid = 6 6 6 Begin Kpoints 0.0000000000000000 0.0000000000000000 0.0000000000000000 @@ -264,9 +264,9 @@ Begin Kpoints End Kpoints - write_hr = true - bands_plot= true - bands_num_points = 30 + write_hr = true + bands_plot= true + bands_num_points = 30 begin kpoint_path G 0.00000 0.00000 0.00000 M 0.50000 0.50000 0.00000 M 0.50000 0.50000 0.00000 X 0.50000 0.00000 0.00000 @@ -276,4 +276,3 @@ Z 0.00000 0.00000 0.50000 A 0.50000 0.50000 0.50000 A 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 R 0.50000 0.00000 0.50000 X 0.50000 0.00000 0.00000 end kpoint_path - diff --git a/examples/example20/SrMnO3/SrMnO3-t2g.win b/examples/example20/SrMnO3/SrMnO3-t2g.win index 5709951e0..fd531b8a1 100644 --- a/examples/example20/SrMnO3/SrMnO3-t2g.win +++ b/examples/example20/SrMnO3/SrMnO3-t2g.win @@ -1,20 +1,20 @@ - conv_tol = 1d-12 - conv_window = 5 - num_iter = 400 - iprint = 2 + conv_tol = 1d-12 + conv_window = 5 + num_iter = 400 + iprint = 2 Begin Projections Mn:l=2,mr=2,3,5 End Projections - dis_conv_tol = 1d-12 - dis_conv_window = 9 - dis_num_iter = 200 + dis_conv_tol = 1d-12 + dis_conv_window = 9 + dis_num_iter = 200 num_wann = 3 num_bands = 8 exclude_bands : 1-16,25-40 - + dis_win_min = 10.3 dis_win_max = 13.2 dis_spheres_first_wann = 5 @@ -37,13 +37,13 @@ End Unit_Cell_Cart Begin Atoms_Cart Ang Sr 0.0000000000 0.0000000000 0.0000000000 -Mn 1.8230154816 1.8230154816 2.0235471845 +Mn 1.8230154816 1.8230154816 2.0235471845 O 0.0000000000 1.8230154816 2.0235471845 O 1.8230154816 0.0000000000 2.0235471845 O 1.8230154816 1.8230154816 0.0000000000 End Atoms_Cart -mp_grid = 6 6 6 +mp_grid = 6 6 6 Begin Kpoints 0.0000000000000000 0.0000000000000000 0.0000000000000000 @@ -265,9 +265,9 @@ Begin Kpoints End Kpoints - write_hr = true - bands_plot= true - bands_num_points = 30 + write_hr = true + bands_plot= true + bands_num_points = 30 begin kpoint_path G 0.00000 0.00000 0.00000 M 0.50000 0.50000 0.00000 M 0.50000 0.50000 0.00000 X 0.50000 0.00000 0.00000 @@ -277,4 +277,3 @@ Z 0.00000 0.00000 0.50000 A 0.50000 0.50000 0.50000 A 0.50000 0.50000 0.50000 R 0.50000 0.00000 0.50000 R 0.50000 0.00000 0.50000 X 0.50000 0.00000 0.00000 end kpoint_path - diff --git a/examples/example21/atom_centered_As_sp/GaAs.win b/examples/example21/atom_centered_As_sp/GaAs.win index 25c1f5162..63ace0abb 100644 --- a/examples/example21/atom_centered_As_sp/GaAs.win +++ b/examples/example21/atom_centered_As_sp/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 !=========== additional input for symmetry-adapted mode @@ -37,74 +37,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 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0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example21/atom_centered_Ga_p/GaAs.win b/examples/example21/atom_centered_Ga_p/GaAs.win index f87686d5c..3010edaec 100644 --- a/examples/example21/atom_centered_Ga_p/GaAs.win +++ b/examples/example21/atom_centered_Ga_p/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 3 !=========== additional input for symmetry-adapted mode @@ -39,74 +39,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example21/atom_centered_Ga_s/GaAs.win b/examples/example21/atom_centered_Ga_s/GaAs.win index 1245489e5..851a6b8ff 100644 --- a/examples/example21/atom_centered_Ga_s/GaAs.win +++ b/examples/example21/atom_centered_Ga_s/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 1 !=========== additional input for symmetry-adapted mode @@ -39,74 +39,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example21/atom_centered_Ga_sp/GaAs.win b/examples/example21/atom_centered_Ga_sp/GaAs.win index 5cb947eae..2a0a5a28f 100644 --- a/examples/example21/atom_centered_Ga_sp/GaAs.win +++ b/examples/example21/atom_centered_Ga_sp/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 !=========== additional input for symmetry-adapted mode @@ -37,74 +37,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example21/bond_centered/GaAs.win b/examples/example21/bond_centered/GaAs.win index 5052277f1..ed0e2b429 100644 --- a/examples/example21/bond_centered/GaAs.win +++ b/examples/example21/bond_centered/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 !=========== additional input for symmetry-adapted mode @@ -39,74 +39,74 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example22/s_at_0.00/Cu.win b/examples/example22/s_at_0.00/Cu.win index 51b345ba3..f40686bb1 100644 --- a/examples/example22/s_at_0.00/Cu.win +++ b/examples/example22/s_at_0.00/Cu.win @@ -41,71 +41,71 @@ begin atoms_frac Cu 0.0 0.0 0.0 end atoms_frac -mp_grid = 4 4 4 +mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example22/s_at_0.25/Cu.win b/examples/example22/s_at_0.25/Cu.win index 56dba2aa7..1294cfda9 100644 --- a/examples/example22/s_at_0.25/Cu.win +++ b/examples/example22/s_at_0.25/Cu.win @@ -41,71 +41,71 @@ begin atoms_frac Cu 0.0 0.0 0.0 end atoms_frac -mp_grid = 4 4 4 +mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example22/s_at_0.50/Cu.win b/examples/example22/s_at_0.50/Cu.win index fb633d496..a6976fd33 100644 --- a/examples/example22/s_at_0.50/Cu.win +++ b/examples/example22/s_at_0.50/Cu.win @@ -41,71 +41,71 @@ begin atoms_frac Cu 0.0 0.0 0.0 end atoms_frac -mp_grid = 4 4 4 +mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 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+0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example23/INPUTS/silicon.gw.win b/examples/example23/INPUTS/silicon.gw.win index dfa2c2369..571181e7a 100644 --- a/examples/example23/INPUTS/silicon.gw.win +++ b/examples/example23/INPUTS/silicon.gw.win @@ -53,7 +53,7 @@ end atoms_frac begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 - X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 + X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -68,68 +68,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example23/INPUTS/silicon.win b/examples/example23/INPUTS/silicon.win index 3b3a5074d..791036169 100644 --- a/examples/example23/INPUTS/silicon.win +++ b/examples/example23/INPUTS/silicon.win @@ -53,7 +53,7 @@ end atoms_frac begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 - X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 + X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -68,68 +68,68 @@ end atoms_frac mp_grid = 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example24/input/Te.win b/examples/example24/input/Te.win index 062bb0d86..bf28165af 100644 --- a/examples/example24/input/Te.win +++ b/examples/example24/input/Te.win @@ -12,22 +12,22 @@ dis_froz_max=8 bands_plot=true bands_num_points=200 begin kpoint_path -A 0.0 0.0 0.5 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 -A 0.0 0.0 0.5 L 0.5 0.0 0.5 -L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 -H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 -K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 -G 0.0 0.0 0.0 M 0.5 0.0 0.0 -M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 +A 0.0 0.0 0.5 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 A 0.0 0.0 0.5 +A 0.0 0.0 0.5 L 0.5 0.0 0.5 +L 0.5 0.0 0.5 H 0.33333 0.33333 0.5 +H 0.33333 0.33333 0.5 K 0.33333 0.33333 0.0 +K 0.33333 0.33333 0.0 G 0.0 0.0 0.0 +G 0.0 0.0 0.0 M 0.5 0.0 0.0 +M 0.5 0.0 0.0 K 0.33333 0.33333 0.0 end kpoint_path num_bands=14 num_wann=9 Begin Projections -f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 end projections @@ -41,9 +41,9 @@ begin unit_cell_cart end unit_cell_cart begin atoms_frac -Te 0.274036 0.274036 0.00000000000000000000000000 -Te -0.274036 0.000000 0.33333333333333333333333357 -Te -0.000000 -0.274036 0.66666666666666666666666643 +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 end atoms_frac mp_grid = 3 3 4 @@ -85,4 +85,4 @@ begin kpoints 0.666666666667 0.000000000000 0.750000000000 0.666666666667 0.333333333333 0.750000000000 0.666666666667 0.666666666667 0.750000000000 - end kpoints \ No newline at end of file + end kpoints diff --git a/examples/example25/GaAs.win b/examples/example25/GaAs.win index a403db76e..d3fa5cf5b 100644 --- a/examples/example25/GaAs.win +++ b/examples/example25/GaAs.win @@ -1,8 +1,8 @@ # BERRY ############### berry = true -berry_task=sc -berry_kmesh = 100 100 100 +berry_task=sc +berry_kmesh = 100 100 100 fermi_energy=7.84 kubo_freq_min= 0.0 @@ -11,14 +11,14 @@ kubo_freq_step= 0.03 kubo_adpt_smr=true sc_eta=0.040 -sc_phase_conv=2 +sc_phase_conv=2 ############### # W90 ############### num_bands = 12 -num_wann = 8 +num_wann = 8 num_iter = 1000 num_print_cycles = 40 @@ -36,7 +36,7 @@ bands_plot : true bands_num_points : 151 bands_plot_format : gnuplot -exclude_bands : 1-5 +exclude_bands : 1-5 begin unit_cell_cart bohr @@ -69,7 +69,7 @@ Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac -mp_grid : 10 10 10 +mp_grid : 10 10 10 begin kpoints diff --git a/examples/example26/GaAs.win b/examples/example26/GaAs.win index 2333dfb80..363f12ab7 100644 --- a/examples/example26/GaAs.win +++ b/examples/example26/GaAs.win @@ -1,4 +1,4 @@ -num_bands = 4 +num_bands = 4 num_wann = 4 conv_tol = 1E-9 conv_window = 3 @@ -18,7 +18,7 @@ end projections ! Block for the constrained center ! begin slwf_centres -! 1 0.25 0.25 0.25 +! 1 0.25 0.25 0.25 ! end slwf_centres begin unit_cell_cart @@ -30,7 +30,7 @@ end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 -As 0.25 0.25 0.25 +As 0.25 0.25 0.25 end atoms_frac bands_plot = .true. @@ -51,68 +51,68 @@ wannier_plot_supercell = 3 mp_grid = 4 4 4 begin kpoints -0 0 0 0.015625 -0.25 0 0 0.015625 -0.5 0 0 0.015625 -0.75 0 0 0.015625 -0 0.25 0 0.015625 -0.25 0.25 0 0.015625 -0.5 0.25 0 0.015625 -0.75 0.25 0 0.015625 -0 0.5 0 0.015625 -0.25 0.5 0 0.015625 -0.5 0.5 0 0.015625 -0.75 0.5 0 0.015625 -0 0.75 0 0.015625 -0.25 0.75 0 0.015625 -0.5 0.75 0 0.015625 -0.75 0.75 0 0.015625 -0 0 0.25 0.015625 -0.25 0 0.25 0.015625 -0.5 0 0.25 0.015625 -0.75 0 0.25 0.015625 -0 0.25 0.25 0.015625 -0.25 0.25 0.25 0.015625 -0.5 0.25 0.25 0.015625 -0.75 0.25 0.25 0.015625 -0 0.5 0.25 0.015625 -0.25 0.5 0.25 0.015625 -0.5 0.5 0.25 0.015625 -0.75 0.5 0.25 0.015625 -0 0.75 0.25 0.015625 -0.25 0.75 0.25 0.015625 -0.5 0.75 0.25 0.015625 -0.75 0.75 0.25 0.015625 -0 0 0.5 0.015625 -0.25 0 0.5 0.015625 -0.5 0 0.5 0.015625 -0.75 0 0.5 0.015625 -0 0.25 0.5 0.015625 -0.25 0.25 0.5 0.015625 -0.5 0.25 0.5 0.015625 -0.75 0.25 0.5 0.015625 -0 0.5 0.5 0.015625 -0.25 0.5 0.5 0.015625 -0.5 0.5 0.5 0.015625 -0.75 0.5 0.5 0.015625 -0 0.75 0.5 0.015625 -0.25 0.75 0.5 0.015625 -0.5 0.75 0.5 0.015625 -0.75 0.75 0.5 0.015625 -0 0 0.75 0.015625 -0.25 0 0.75 0.015625 -0.5 0 0.75 0.015625 -0.75 0 0.75 0.015625 -0 0.25 0.75 0.015625 -0.25 0.25 0.75 0.015625 -0.5 0.25 0.75 0.015625 -0.75 0.25 0.75 0.015625 -0 0.5 0.75 0.015625 -0.25 0.5 0.75 0.015625 -0.5 0.5 0.75 0.015625 -0.75 0.5 0.75 0.015625 -0 0.75 0.75 0.015625 -0.25 0.75 0.75 0.015625 -0.5 0.75 0.75 0.015625 -0.75 0.75 0.75 0.015625 +0 0 0 0.015625 +0.25 0 0 0.015625 +0.5 0 0 0.015625 +0.75 0 0 0.015625 +0 0.25 0 0.015625 +0.25 0.25 0 0.015625 +0.5 0.25 0 0.015625 +0.75 0.25 0 0.015625 +0 0.5 0 0.015625 +0.25 0.5 0 0.015625 +0.5 0.5 0 0.015625 +0.75 0.5 0 0.015625 +0 0.75 0 0.015625 +0.25 0.75 0 0.015625 +0.5 0.75 0 0.015625 +0.75 0.75 0 0.015625 +0 0 0.25 0.015625 +0.25 0 0.25 0.015625 +0.5 0 0.25 0.015625 +0.75 0 0.25 0.015625 +0 0.25 0.25 0.015625 +0.25 0.25 0.25 0.015625 +0.5 0.25 0.25 0.015625 +0.75 0.25 0.25 0.015625 +0 0.5 0.25 0.015625 +0.25 0.5 0.25 0.015625 +0.5 0.5 0.25 0.015625 +0.75 0.5 0.25 0.015625 +0 0.75 0.25 0.015625 +0.25 0.75 0.25 0.015625 +0.5 0.75 0.25 0.015625 +0.75 0.75 0.25 0.015625 +0 0 0.5 0.015625 +0.25 0 0.5 0.015625 +0.5 0 0.5 0.015625 +0.75 0 0.5 0.015625 +0 0.25 0.5 0.015625 +0.25 0.25 0.5 0.015625 +0.5 0.25 0.5 0.015625 +0.75 0.25 0.5 0.015625 +0 0.5 0.5 0.015625 +0.25 0.5 0.5 0.015625 +0.5 0.5 0.5 0.015625 +0.75 0.5 0.5 0.015625 +0 0.75 0.5 0.015625 +0.25 0.75 0.5 0.015625 +0.5 0.75 0.5 0.015625 +0.75 0.75 0.5 0.015625 +0 0 0.75 0.015625 +0.25 0 0.75 0.015625 +0.5 0 0.75 0.015625 +0.75 0 0.75 0.015625 +0 0.25 0.75 0.015625 +0.25 0.25 0.75 0.015625 +0.5 0.25 0.75 0.015625 +0.75 0.25 0.75 0.015625 +0 0.5 0.75 0.015625 +0.25 0.5 0.75 0.015625 +0.5 0.5 0.75 0.015625 +0.75 0.5 0.75 0.015625 +0 0.75 0.75 0.015625 +0.25 0.75 0.75 0.015625 +0.5 0.75 0.75 0.015625 +0.75 0.75 0.75 0.015625 end kpoints diff --git a/examples/example27/erfc/si.win b/examples/example27/erfc/si.win index bee0a4de1..00e0c2a16 100644 --- a/examples/example27/erfc/si.win +++ b/examples/example27/erfc/si.win @@ -32,7 +32,7 @@ bands_num_points = 200 begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -46,68 +46,68 @@ wannier_plot_list = 1-8 mp_grid 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example27/gaussian/si.win b/examples/example27/gaussian/si.win index 4fe0dac1f..9212b9824 100644 --- a/examples/example27/gaussian/si.win +++ b/examples/example27/gaussian/si.win @@ -34,7 +34,7 @@ bands_num_points = 200 begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -48,68 +48,68 @@ wannier_plot_list = 1-4 mp_grid 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example27/isolated/si.win b/examples/example27/isolated/si.win index 255e2ec13..71261dc16 100644 --- a/examples/example27/isolated/si.win +++ b/examples/example27/isolated/si.win @@ -27,7 +27,7 @@ bands_num_points = 200 begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 -0.50000 0.0000 -X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 +X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path @@ -41,68 +41,68 @@ wannier_plot_list = 1-4 mp_grid 4 4 4 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.25000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.75000000 - 0.00000000 0.25000000 0.00000000 - 0.00000000 0.25000000 0.25000000 - 0.00000000 0.25000000 0.50000000 - 0.00000000 0.25000000 0.75000000 - 0.00000000 0.50000000 0.00000000 - 0.00000000 0.50000000 0.25000000 - 0.00000000 0.50000000 0.50000000 - 0.00000000 0.50000000 0.75000000 - 0.00000000 0.75000000 0.00000000 - 0.00000000 0.75000000 0.25000000 - 0.00000000 0.75000000 0.50000000 - 0.00000000 0.75000000 0.75000000 - 0.25000000 0.00000000 0.00000000 - 0.25000000 0.00000000 0.25000000 - 0.25000000 0.00000000 0.50000000 - 0.25000000 0.00000000 0.75000000 - 0.25000000 0.25000000 0.00000000 - 0.25000000 0.25000000 0.25000000 - 0.25000000 0.25000000 0.50000000 - 0.25000000 0.25000000 0.75000000 - 0.25000000 0.50000000 0.00000000 - 0.25000000 0.50000000 0.25000000 - 0.25000000 0.50000000 0.50000000 - 0.25000000 0.50000000 0.75000000 - 0.25000000 0.75000000 0.00000000 - 0.25000000 0.75000000 0.25000000 - 0.25000000 0.75000000 0.50000000 - 0.25000000 0.75000000 0.75000000 - 0.50000000 0.00000000 0.00000000 - 0.50000000 0.00000000 0.25000000 - 0.50000000 0.00000000 0.50000000 - 0.50000000 0.00000000 0.75000000 - 0.50000000 0.25000000 0.00000000 - 0.50000000 0.25000000 0.25000000 - 0.50000000 0.25000000 0.50000000 - 0.50000000 0.25000000 0.75000000 - 0.50000000 0.50000000 0.00000000 - 0.50000000 0.50000000 0.25000000 - 0.50000000 0.50000000 0.50000000 - 0.50000000 0.50000000 0.75000000 - 0.50000000 0.75000000 0.00000000 - 0.50000000 0.75000000 0.25000000 - 0.50000000 0.75000000 0.50000000 - 0.50000000 0.75000000 0.75000000 - 0.75000000 0.00000000 0.00000000 - 0.75000000 0.00000000 0.25000000 - 0.75000000 0.00000000 0.50000000 - 0.75000000 0.00000000 0.75000000 - 0.75000000 0.25000000 0.00000000 - 0.75000000 0.25000000 0.25000000 - 0.75000000 0.25000000 0.50000000 - 0.75000000 0.25000000 0.75000000 - 0.75000000 0.50000000 0.00000000 - 0.75000000 0.50000000 0.25000000 - 0.75000000 0.50000000 0.50000000 - 0.75000000 0.50000000 0.75000000 - 0.75000000 0.75000000 0.00000000 - 0.75000000 0.75000000 0.25000000 - 0.75000000 0.75000000 0.50000000 - 0.75000000 0.75000000 0.75000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.25000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.00000000 0.75000000 + 0.00000000 0.25000000 0.00000000 + 0.00000000 0.25000000 0.25000000 + 0.00000000 0.25000000 0.50000000 + 0.00000000 0.25000000 0.75000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.25000000 + 0.00000000 0.50000000 0.50000000 + 0.00000000 0.50000000 0.75000000 + 0.00000000 0.75000000 0.00000000 + 0.00000000 0.75000000 0.25000000 + 0.00000000 0.75000000 0.50000000 + 0.00000000 0.75000000 0.75000000 + 0.25000000 0.00000000 0.00000000 + 0.25000000 0.00000000 0.25000000 + 0.25000000 0.00000000 0.50000000 + 0.25000000 0.00000000 0.75000000 + 0.25000000 0.25000000 0.00000000 + 0.25000000 0.25000000 0.25000000 + 0.25000000 0.25000000 0.50000000 + 0.25000000 0.25000000 0.75000000 + 0.25000000 0.50000000 0.00000000 + 0.25000000 0.50000000 0.25000000 + 0.25000000 0.50000000 0.50000000 + 0.25000000 0.50000000 0.75000000 + 0.25000000 0.75000000 0.00000000 + 0.25000000 0.75000000 0.25000000 + 0.25000000 0.75000000 0.50000000 + 0.25000000 0.75000000 0.75000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.25000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.75000000 + 0.50000000 0.25000000 0.00000000 + 0.50000000 0.25000000 0.25000000 + 0.50000000 0.25000000 0.50000000 + 0.50000000 0.25000000 0.75000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.25000000 + 0.50000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.75000000 + 0.50000000 0.75000000 0.00000000 + 0.50000000 0.75000000 0.25000000 + 0.50000000 0.75000000 0.50000000 + 0.50000000 0.75000000 0.75000000 + 0.75000000 0.00000000 0.00000000 + 0.75000000 0.00000000 0.25000000 + 0.75000000 0.00000000 0.50000000 + 0.75000000 0.00000000 0.75000000 + 0.75000000 0.25000000 0.00000000 + 0.75000000 0.25000000 0.25000000 + 0.75000000 0.25000000 0.50000000 + 0.75000000 0.25000000 0.75000000 + 0.75000000 0.50000000 0.00000000 + 0.75000000 0.50000000 0.25000000 + 0.75000000 0.50000000 0.50000000 + 0.75000000 0.50000000 0.75000000 + 0.75000000 0.75000000 0.00000000 + 0.75000000 0.75000000 0.25000000 + 0.75000000 0.75000000 0.50000000 + 0.75000000 0.75000000 0.75000000 end kpoints diff --git a/examples/example28/diamond.win b/examples/example28/diamond.win index 78c43e1e1..f9aa7ced5 100644 --- a/examples/example28/diamond.win +++ b/examples/example28/diamond.win @@ -1,4 +1,4 @@ -num_wann = 4 +num_wann = 4 num_iter = 20 diff --git a/examples/example29/Pt.win b/examples/example29/Pt.win index ea713133a..d2e2ad3fb 100644 --- a/examples/example29/Pt.win +++ b/examples/example29/Pt.win @@ -30,7 +30,7 @@ berry = true berry_task = eval_shc berry_kmesh = 25 #100 berry_curv_unit = ang2 -#berry_curv_adpt_kmesh = 5 +#berry_curv_adpt_kmesh = 5 #berry_curv_adpt_kmesh_thresh = 100.0 fermi_energy_min = 6 @@ -40,7 +40,7 @@ fermi_energy_step = 0.1 num_bands = 40 num_wann = 18 -dis_win_min = 0.0d0 +dis_win_min = 0.0d0 dis_win_max = 60.0d0 dis_froz_min = 0.0d0 dis_froz_max = 30.00d0 @@ -70,1004 +70,1004 @@ end atoms_frac mp_grid = 10 10 10 begin kpoints - 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.10000000 - 0.00000000 0.00000000 0.20000000 - 0.00000000 0.00000000 0.30000000 - 0.00000000 0.00000000 0.40000000 - 0.00000000 0.00000000 0.50000000 - 0.00000000 0.00000000 0.60000000 - 0.00000000 0.00000000 0.70000000 - 0.00000000 0.00000000 0.80000000 - 0.00000000 0.00000000 0.90000000 - 0.00000000 0.10000000 0.00000000 - 0.00000000 0.10000000 0.10000000 - 0.00000000 0.10000000 0.20000000 - 0.00000000 0.10000000 0.30000000 - 0.00000000 0.10000000 0.40000000 - 0.00000000 0.10000000 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