From 6d6083d3da8847b6727cb320f7077a8a85bd3f81 Mon Sep 17 00:00:00 2001 From: Samuel Ponce Date: Tue, 29 Mar 2022 13:31:18 +0200 Subject: [PATCH] Add EPW tuto. --- .../Fri.PM.Ponce/exercise1/B-PBE.upf | 5203 +++++++++++++++++ .../Fri.PM.Ponce/exercise1/LGXKG.txt | 166 + .../Fri.PM.Ponce/exercise1/N-PBE.upf | 3657 ++++++++++++ .../Fri.PM.Ponce/exercise1/epw1.in | 68 + .../Fri.PM.Ponce/exercise1/epw2.in | 98 + .../Fri.PM.Ponce/exercise1/nscf.in | 94 + 2022_05_Trieste/Fri.PM.Ponce/exercise1/ph.in | 16 + 2022_05_Trieste/Fri.PM.Ponce/exercise1/pp.py | 230 + .../Fri.PM.Ponce/exercise1/quadrupole.fmt | 7 + 2022_05_Trieste/Fri.PM.Ponce/exercise1/scf.in | 29 + .../Fri.PM.Ponce/exercise2/epw1.in | 63 + .../Fri.PM.Ponce/exercise2/epw2.in | 71 + .../Fri.PM.Ponce/exercise2/nscf.in | 59 + .../Fri.PM.Ponce/exercise2/pb_s.UPF | 4293 ++++++++++++++ 2022_05_Trieste/Fri.PM.Ponce/exercise2/ph.in | 12 + 2022_05_Trieste/Fri.PM.Ponce/exercise2/pp.py | 230 + 2022_05_Trieste/Fri.PM.Ponce/exercise2/scf.in | 33 + 2022_05_Trieste/Fri.PM.Ponce/tutorial.pdf | Bin 0 -> 560588 bytes 18 files changed, 14329 insertions(+) create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/B-PBE.upf create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/LGXKG.txt create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/N-PBE.upf create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/epw1.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/epw2.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/nscf.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/ph.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/pp.py create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/quadrupole.fmt create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise1/scf.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise2/epw1.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise2/epw2.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise2/nscf.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise2/pb_s.UPF create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise2/ph.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise2/pp.py create mode 100644 2022_05_Trieste/Fri.PM.Ponce/exercise2/scf.in create mode 100644 2022_05_Trieste/Fri.PM.Ponce/tutorial.pdf diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/B-PBE.upf b/2022_05_Trieste/Fri.PM.Ponce/exercise1/B-PBE.upf new file mode 100644 index 0000000..4b9601a --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise1/B-PBE.upf @@ -0,0 +1,5203 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +fully-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +B 5.00 1 2 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.34702 4 8 7.60000 +1 1.20000 -0.13251 4 8 8.80000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 8.50000 +1 2 1.49996 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 2.90000 1.45000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+0.0742924528302 0.0371462264151 0.0371462264151 0.00151975683891 +0.060141509434 0.030070754717 0.030070754717 0.00151975683891 +0.0459905660377 0.0229952830189 0.0229952830189 0.00151975683891 +0.0318396226415 0.0159198113208 0.0159198113208 0.00151975683891 +0.0176886792453 0.00884433962264 0.00884433962264 0.00151975683891 +0.00353773584906 0.00176886792453 0.00176886792453 0.00151975683891 diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/N-PBE.upf b/2022_05_Trieste/Fri.PM.Ponce/exercise1/N-PBE.upf new file mode 100644 index 0000000..a7d446d --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise1/N-PBE.upf @@ -0,0 +1,3657 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +fully-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +N 7.00 1 2 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.68289 4 8 8.80000 +1 1.35000 -0.26030 4 8 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 0.99977 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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dis_win_min = -1.0 + + proj(1) = 'N:p' + + wdata(1) = 'bands_plot = .true.' + wdata(2) = 'begin kpoint_path' + wdata(3) = ' G 0.000 0.000 0.000 X 0.500 0.000 0.500' + wdata(4) = ' X 0.500 0.000 0.500 U 0.625 0.250 0.625' + wdata(5) = ' K 0.375 0.375 0.750 G 0.000 0.000 0.000 ' + wdata(6) = ' G 0.000 0.000 0.000 L 0.500 0.500 0.500 ' + wdata(7) = ' L 0.500 0.500 0.500 W 0.500 0.250 0.750 ' + wdata(8) = ' W 0.500 0.250 0.750 X 0.500 0.000 0.500 ' + wdata(9) = 'end kpoint_path' + wdata(10) = 'bands_plot_format = gnuplot' + wdata(11) = 'guiding_centres = .true.' + wdata(12) = 'dis_num_iter = 5000' + wdata(13) = 'num_print_cycles = 10' + wdata(12) = 'dis_mix_ratio = 1.0' + wdata(13) = 'conv_tol = 1E-12' + wdata(14) = 'conv_window = 4' + wdata(15) = 'use_ws_distance = T' + + elecselfen = .false. + phonselfen = .false. + a2f = .false. + + fsthick = 100 + nstemp = 1 + temps = 1 + degaussw = 0.001 + + dvscf_dir = './save' + + band_plot = .true. + + filkf = './LGXKG.txt' + filqf = './LGXKG.txt' + + nk1 = 4 + nk2 = 4 + nk3 = 4 + nq1 = 4 + nq2 = 4 + nq3 = 4 + / diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/epw2.in b/2022_05_Trieste/Fri.PM.Ponce/exercise1/epw2.in new file mode 100644 index 0000000..694f5cf --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise1/epw2.in @@ -0,0 +1,98 @@ +-- +&inputepw + prefix = 'bn' + amass(1) = 10.811, + amass(2) = 14.0067, + outdir = './' + + elph = .true. + epwwrite = .false. + epwread = .true. + etf_mem = 3 ! generate k-points within fsthick + lpolar = .true. + vme = 'dipole' + mp_mesh_k = .true. + + nbndsub = 3 + bands_skipped = 'exclude_bands = 1, 5-20' + + scattering = .true. + scattering_serta = .true. + int_mob = .false. + carrier = .true. + ncarrier = -1E13 + iterative_bte = .true. + epmatkqread = .false. + mob_maxiter = 300 + broyden_beta= 1.0 + bfieldx = 0.0d0 + bfieldy = 0.0d0 + bfieldz = 1.0d-10 ! Apply a magnetic field along Cart. z + + nstemp = 1 + temps = 300 + + restart = .true. + restart_step = 1000 + selecqread = .false. + + wannierize = .false. + num_iter = 50000 + iprint = 2 + dis_win_max = 12.0 + dis_win_min = -1.0 + + proj(1) = 'N:p' + + wdata(1) = 'bands_plot = .true.' + wdata(2) = 'begin kpoint_path' + wdata(3) = ' G 0.000 0.000 0.000 X 0.500 0.000 0.500' + wdata(4) = ' X 0.500 0.000 0.500 U 0.625 0.250 0.625' + wdata(5) = ' K 0.375 0.375 0.750 G 0.000 0.000 0.000 ' + wdata(6) = ' G 0.000 0.000 0.000 L 0.500 0.500 0.500 ' + wdata(7) = ' L 0.500 0.500 0.500 W 0.500 0.250 0.750 ' + wdata(8) = ' W 0.500 0.250 0.750 X 0.500 0.000 0.500 ' + wdata(9) = 'end kpoint_path' + wdata(10) = 'bands_plot_format = gnuplot' + wdata(11) = 'guiding_centres = .true.' + wdata(12) = 'dis_num_iter = 5000' + wdata(13) = 'num_print_cycles = 10' + wdata(12) = 'dis_mix_ratio = 1.0' + wdata(13) = 'conv_tol = 1E-12' + wdata(14) = 'conv_window = 4' + wdata(15) = 'use_ws_distance = T' + + elecselfen = .false. + phonselfen = .false. + a2f = .false. + + fsthick = 0.4 ! 0.3 eV + degaussw = 0.0 + + efermi_read = .true + fermi_energy = 11.246840 + + dvscf_dir = './save' + + nkf1 = 60 + nkf2 = 60 + nkf3 = 60 + nqf1 = 60 + nqf2 = 60 + nqf3 = 60 + + nk1 = 4 + nk2 = 4 + nk3 = 4 + nq1 = 4 + nq2 = 4 + nq3 = 4 + +! Note: for reference, if you use ecutwfc = 100, nk1=nk2=nk3 = 10, nq1=nq2=nq3 = 5 +! and nkf1=nkf2=nkf3=nqf1=nqf2=nqf3 = 60 and mob_maxiter = 300, you should get: +! SERTA mobility = 0.26719E+03 and SERTA Hall factor = 0.486742 +! BTE mobility = 0.33361E+03 and BTE Hall factor = 0.602855 +! and with SOC and the same parameters, you should get: +! SERTA mobility = 0.25971E+03 and SERTA Hall factor = 0.414480 +! BTE mobility = 0.32871E+03 and BTE Hall factor = 0.553747 + / diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/nscf.in b/2022_05_Trieste/Fri.PM.Ponce/exercise1/nscf.in new file mode 100644 index 0000000..efbd512 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise1/nscf.in @@ -0,0 +1,94 @@ +-- + &control + calculation = 'nscf' + prefix = 'bn' + restart_mode = 'from_scratch' + wf_collect = .true. + pseudo_dir = './' + outdir = './' + / + &system + ibrav = 2 + celldm(1) = 6.833 + nat = 2 + ntyp = 2 + ecutwfc = 40 + nbnd = 20 + / + &electrons + diagonalization = 'david' + mixing_beta = 0.7 + conv_thr = 1.0d-13 + / +ATOMIC_SPECIES + B 10.811 B-PBE.upf + N 14.0067 N-PBE.upf +ATOMIC_POSITIONS {crystal} + B 0.00 0.00 0.00 + N -0.25 0.75 -0.25 +K_POINTS crystal +64 + 0.00000000 0.00000000 0.00000000 1.562500e-02 + 0.00000000 0.00000000 0.25000000 1.562500e-02 + 0.00000000 0.00000000 0.50000000 1.562500e-02 + 0.00000000 0.00000000 0.75000000 1.562500e-02 + 0.00000000 0.25000000 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0000000..4f63461 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise1/ph.in @@ -0,0 +1,16 @@ +--- + &inputph + recover=.false. + tr2_ph=1.0d-17, + prefix='bn', + amass(1)=10.811, + amass(2)=14.0067, + outdir='./', + fildyn='bn.dyn.xml', + fildvscf='dvscf' + ldisp=.true., + epsil=.true., + nq1 = 4, + nq2 = 4, + nq3 = 4 + / diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/pp.py b/2022_05_Trieste/Fri.PM.Ponce/exercise1/pp.py new file mode 100644 index 0000000..3a41ba4 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise1/pp.py @@ -0,0 +1,230 @@ +#!/usr/bin/env python3 +# +# Post-processing script from of PH data in format used by EPW +# 14/07/2015 - Creation of the script - Samuel Ponce +# 14/03/2018 - Automatically reads the number of q-points - Michael Waters +# 14/03/2018 - Detect if SOC is included in the calculation - Samuel Ponce +# 05/06/2019 - Removed SOC for xml detection instead - Felix Goudreault +# +from __future__ import print_function +try: + from builtins import input +except ImportError: + print('Install future. e.g. "pip install --user future"') +# import numpy as np + +import os +import re +from xml.dom import minidom + + +# Return the number of q-points in the IBZ +def get_nqpt(prefix): + fname = '_ph0/' + prefix + '.phsave/control_ph.xml' + + fid = open(fname, 'r') + lines = fid.readlines() + # these files are relatively small so reading the whole thing shouldn't + # be an issue + fid.close() + + line_number_of_nqpt = 0 + while 'NUMBER_OF_Q_POINTS' not in lines[line_number_of_nqpt]: + # increment to line of interest + line_number_of_nqpt += 1 + line_number_of_nqpt += 1 # its on the next line after that text + + nqpt = int(lines[line_number_of_nqpt]) + + return nqpt + + +# Check if the calculation include SOC +def hasSOC(prefix): + fname = prefix+'.save/data-file-schema.xml' + + xmldoc = minidom.parse(fname) + item = xmldoc.getElementsByTagName('spinorbit')[0] + lSOC = item.childNodes[0].data + + return lSOC + + +# Check if the calculation includes PAW +def hasPAW(prefix): + fname = prefix+'.save/data-file-schema.xml' + + xmldoc = minidom.parse(fname) + item = xmldoc.getElementsByTagName('paw')[0] + lPAW = (item.childNodes[0].data == 'true') + + return lPAW + + +# Check if the calculation used .fc or .fc.xml files +def hasfc(prefix): + fname = str(prefix)+'.fc.xml' + if (os.path.isfile(fname)): + lfc = True + else: + fname_no_xml = re.sub('\.xml$', '', fname) + if (os.path.isfile(fname_no_xml)): + lfc = True + else: + lfc = False + + return lfc + + +# check if calculation used xml files (irrelevant of presence of SOC) +def hasXML(prefix): + # check for a file named prefix.dyn1.xml + # if it exists => return True else return False + fname = os.path.join(prefix + ".dyn1.xml") + if os.path.isfile(fname): + return True + # check if the other without .xml extension exists + # if not raise an error + fname_no_xml = re.sub('\.xml$', '', fname) + + class FileNotFoundError(Exception): + pass + if not os.path.isfile(fname_no_xml): + raise FileNotFoundError( + "No dyn0 file found cannot tell if xml format was used.") + return False + + +# Check if the calculation was done in sequential +def isSEQ(prefix): + fname = '_ph0/'+str(prefix)+'.dvscf' + if (os.path.isfile(fname)): + lseq = True + else: + lseq = False + + return lseq + + +# Enter the number of irr. q-points +user_input = input( + 'Enter the prefix used for PH calculations (e.g. diam)\n') +prefix = str(user_input) + +# # Test if SOC +# SOC = hasSOC(prefix) +# Test if '.xml' files are used +XML = hasXML(prefix) + +# Test if PAW +PAW = hasPAW(prefix) + +# Test if fc +fc = hasfc(prefix) + +# Test if seq. or parallel run +SEQ = isSEQ(prefix) + +if True: # this gets the nqpt from the outputfiles + nqpt = get_nqpt(prefix) + +else: + # Enter the number of irr. q-points + user_input = input( + 'Enter the number of irreducible q-points\n') + nqpt = user_input + try: + nqpt = int(user_input) + except ValueError: + raise Exception('The value you enter is not an integer!') + +os.system('mkdir save 2>/dev/null') + +for iqpt in range(1, nqpt+1): + label = str(iqpt) + + # Case calculation in seq. + if SEQ: + # Case with XML files + if XML: + os.system('cp '+prefix+'.dyn0 '+prefix+'.dyn0.xml') + os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix + + '.dyn_q'+label+'.xml') + if (iqpt == 1): + os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q' + + label) + os.system('cp -r _ph0/'+prefix+'.phsave save/') + if fc: + os.system('cp '+prefix+'.fc.xml save/ifc.q2r.xml') + if PAW: + os.system('cp _ph0/'+prefix+'.dvscf_paw* save/'+prefix + + '.dvscf_paw_q'+label) + else: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf* save/'+prefix+'.dvscf_q'+label) + os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') + if PAW: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf_paw* save/'+prefix+'.dvscf_paw_q'+label) + # Case without XML files + else: + os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q' + + label) + if (iqpt == 1): + os.system('cp _ph0/'+prefix+'.dvscf save/'+prefix+'.dvscf_q' + + label) + os.system('cp -r _ph0/'+prefix+'.phsave save/') + if fc: + os.system('cp '+prefix+'.fc save/ifc.q2r') + if PAW: + os.system('cp _ph0/'+prefix+'.dvscf_paw save/'+prefix + + '.dvscf_paw_q'+label) + else: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf save/'+prefix+'.dvscf_q'+label) + os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') + if PAW: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf_paw save/'+prefix+'.dvscf_paw_q'+label) + else: + # Case with XML format + if XML: + os.system('cp '+prefix+'.dyn0 '+prefix+'.dyn0.xml') + os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix + + '.dyn_q'+label+'.xml') + if (iqpt == 1): + os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q' + + label) + os.system('cp -r _ph0/'+prefix+'.phsave save/') + if fc: + os.system('cp '+prefix+'.fc.xml save/ifc.q2r.xml') + if PAW: + os.system('cp _ph0/'+prefix+'.dvscf_paw1 save/'+prefix + + '.dvscf_paw_q'+label) + else: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf1 save/'+prefix+'.dvscf_q'+label) + os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') + if PAW: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf_paw1 save/'+prefix+'.dvscf_paw_q'+label) + # Case without XML format + else: + os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q' + + label) + if (iqpt == 1): + os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q' + + label) + os.system('cp -r _ph0/'+prefix+'.phsave save/') + if fc: + os.system('cp '+prefix+'.fc save/ifc.q2r') + if PAW: + os.system('cp _ph0/'+prefix+'.dvscf_paw1 save/'+prefix + + '.dvscf_paw_q'+label) + else: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf1 save/'+prefix+'.dvscf_q'+label) + os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') + if PAW: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf_paw1 save/'+prefix+'.dvscf_paw_q'+label) diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/quadrupole.fmt b/2022_05_Trieste/Fri.PM.Ponce/exercise1/quadrupole.fmt new file mode 100644 index 0000000..ad154d6 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise1/quadrupole.fmt @@ -0,0 +1,7 @@ + atom dir Qxx Qyy Qzz Qyz Qxz Qxy + 1 1 0.000000 0.000000 0.000000 3.460000 0.000000 0.000000 + 1 2 0.000000 0.000000 0.000000 0.000000 3.460000 0.000000 + 1 3 0.000000 0.000000 0.000000 0.000000 0.000000 3.460000 + 2 1 0.000000 0.000000 0.000000 -0.630000 0.000000 0.000000 + 2 2 0.000000 0.000000 0.000000 0.000000 -0.630000 0.000000 + 2 3 0.000000 0.000000 0.000000 0.000000 0.000000 -0.630000 diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise1/scf.in b/2022_05_Trieste/Fri.PM.Ponce/exercise1/scf.in new file mode 100644 index 0000000..ebe7430 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise1/scf.in @@ -0,0 +1,29 @@ +-- +&control + calculation = 'scf' + prefix = 'bn' + restart_mode = 'from_scratch' + wf_collect = .true. + pseudo_dir = './' + outdir = './' + / + &system + ibrav = 2 + celldm(1) = 6.833 + nat = 2 + ntyp = 2 + ecutwfc = 40 + / + &electrons + diagonalization = 'david' + mixing_beta = 0.7 + conv_thr = 1.0d-13 + / +ATOMIC_SPECIES + B 10.811 B-PBE.upf + N 14.0067 N-PBE.upf +ATOMIC_POSITIONS {crystal} + B 0.00 0.00 0.00 + N -0.25 0.75 -0.25 +K_POINTS automatic +8 8 8 0 0 0 diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise2/epw1.in b/2022_05_Trieste/Fri.PM.Ponce/exercise2/epw1.in new file mode 100644 index 0000000..c1dc635 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise2/epw1.in @@ -0,0 +1,63 @@ +-- +&inputepw + prefix = 'pb' + amass(1) = 207.2 + outdir = './' + dvscf_dir = './save' + + elph = .true. + epbwrite = .true. + epbread = .false. + epwwrite = .true. + epwread = .false. + vme = 'dipole' + + nbndsub = 4 + bands_skipped = 'exclude_bands = 1-5' + + wannierize = .true. + num_iter = 300 + dis_win_max = 21 + dis_froz_min= -3 + dis_froz_max= 13.5 + proj(1) = 'Pb:sp3' + wdata(1) = 'bands_plot = .true.' + wdata(2) = 'begin kpoint_path' + wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50' + wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75' + wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50' + wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75' + wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00' + wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50' + wdata(9) = 'end kpoint_path' + wdata(10) = 'bands_plot_format = gnuplot' + + elecselfen = .false. + phonselfen = .true. + a2f = .true. + delta_approx = .true. + nc = 4.0d0 ! Number of carriers for the Ziman resistivity formula + + fsthick = 6 ! eV + temps = 1 ! K + degaussw = 0.1 ! eV + degaussq = 0.05 ! meV + assume_metal = .true. + ngaussw = -99 ! we want F-D distribution for metals + + nkf1 = 18 + nkf2 = 18 + nkf3 = 18 + + nqf1 = 18 + nqf2 = 18 + nqf3 = 18 + + nk1 = 3 + nk2 = 3 + nk3 = 3 + + nq1 = 3 + nq2 = 3 + nq3 = 3 + / diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise2/epw2.in b/2022_05_Trieste/Fri.PM.Ponce/exercise2/epw2.in new file mode 100644 index 0000000..aec2fd5 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise2/epw2.in @@ -0,0 +1,71 @@ +-- +&inputepw + prefix = 'pb' + amass(1) = 207.2 + outdir = './' + dvscf_dir = './save' + + elph = .true. + epwwrite = .false. ! Restarting + epwread = .true. ! Restarting by reading the pb.epmatwp file + vme = 'dipol' + + nbndsub = 4 + bands_skipped = 'exclude_bands = 1-5' + + wannierize = .false. ! Restarting. + num_iter = 300 + dis_win_max = 21 + dis_froz_min= -3 + dis_froz_max= 13.5 + proj(1) = 'Pb:sp3' + wdata(1) = 'bands_plot = .true.' + wdata(2) = 'begin kpoint_path' + wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50' + wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75' + wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50' + wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75' + wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00' + wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50' + wdata(9) = 'end kpoint_path' + wdata(10)= 'bands_plot_format = gnuplot' + + elecselfen = .false. + phonselfen = .false. + a2f = .false. + + fsthick = 0.4 ! eV - we only need states close to Fermi level + degaussw = 0.0 ! eV (adaptative smearing) + assume_metal = .true. + ngaussw = -99 ! we want F-D distribution for metals + + int_mob = .true. + iterative_bte = .true. ! SERTA and iterative BTE + scattering = .true. ! compute scattering rates + carrier = .false. ! This is a metal, we do not specify carrier concentration + mp_mesh_k = .true. ! Use crystal symmetries + epmatkqread = .false. ! Can be used to just perform BTE iterations + mob_maxiter = 200 ! Max nb of BTE iterations + broyden_beta = 0.7 ! Broyden mixing during iterations + restart = .true. ! Activate possible restart + restart_step = 50 ! Write restart points every 50 q-points + selecqread = .false. + nstemp = 9 ! compute conductivity at 9 temperatures + temps = 100 500 + + nkf1 = 30 + nkf2 = 30 + nkf3 = 30 + + nqf1 = 30 + nqf2 = 30 + nqf3 = 30 + + nk1 = 3 + nk2 = 3 + nk3 = 3 + + nq1 = 3 + nq2 = 3 + nq3 = 3 + / diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise2/nscf.in b/2022_05_Trieste/Fri.PM.Ponce/exercise2/nscf.in new file mode 100644 index 0000000..20b4cd1 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise2/nscf.in @@ -0,0 +1,59 @@ +-- + &control + calculation = 'nscf' + prefix = 'pb' + restart_mode = 'from_scratch' + wf_collect = .true. + pseudo_dir = './' + outdir = './' + verbosity = 'high' + / + &system + ibrav = 2 + celldm(1) = 9.27 + nat = 1 + ntyp = 1 + ecutwfc = 30 + occupations = 'smearing' + smearing = 'mp' + degauss = 0.025 + nbnd = 10 + / + &electrons + diagonalization = 'david' + mixing_beta = 0.7 + conv_thr = 1.0d-12 + / +ATOMIC_SPECIES + Pb 207.2 pb_s.UPF +ATOMIC_POSITIONS crystal +Pb 0.000000000 0.000000000 0.000000000 +K_POINTS crystal +27 +0.0000000000000000 0.0000000000000000 0.0000000000000000 0.037037037037 +0.0000000000000000 0.0000000000000000 0.3333333333333333 0.037037037037 +0.0000000000000000 0.0000000000000000 0.6666666666666667 0.037037037037 +0.0000000000000000 0.3333333333333333 0.0000000000000000 0.037037037037 +0.0000000000000000 0.3333333333333333 0.3333333333333333 0.037037037037 +0.0000000000000000 0.3333333333333333 0.6666666666666667 0.037037037037 +0.0000000000000000 0.6666666666666667 0.0000000000000000 0.037037037037 +0.0000000000000000 0.6666666666666667 0.3333333333333333 0.037037037037 +0.0000000000000000 0.6666666666666667 0.6666666666666667 0.037037037037 +0.3333333333333333 0.0000000000000000 0.0000000000000000 0.037037037037 +0.3333333333333333 0.0000000000000000 0.3333333333333333 0.037037037037 +0.3333333333333333 0.0000000000000000 0.6666666666666667 0.037037037037 +0.3333333333333333 0.3333333333333333 0.0000000000000000 0.037037037037 +0.3333333333333333 0.3333333333333333 0.3333333333333333 0.037037037037 +0.3333333333333333 0.3333333333333333 0.6666666666666667 0.037037037037 +0.3333333333333333 0.6666666666666667 0.0000000000000000 0.037037037037 +0.3333333333333333 0.6666666666666667 0.3333333333333333 0.037037037037 +0.3333333333333333 0.6666666666666667 0.6666666666666667 0.037037037037 +0.6666666666666667 0.0000000000000000 0.0000000000000000 0.037037037037 +0.6666666666666667 0.0000000000000000 0.3333333333333333 0.037037037037 +0.6666666666666667 0.0000000000000000 0.6666666666666667 0.037037037037 +0.6666666666666667 0.3333333333333333 0.0000000000000000 0.037037037037 +0.6666666666666667 0.3333333333333333 0.3333333333333333 0.037037037037 +0.6666666666666667 0.3333333333333333 0.6666666666666667 0.037037037037 +0.6666666666666667 0.6666666666666667 0.0000000000000000 0.037037037037 +0.6666666666666667 0.6666666666666667 0.3333333333333333 0.037037037037 +0.6666666666666667 0.6666666666666667 0.6666666666666667 0.037037037037 diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise2/pb_s.UPF b/2022_05_Trieste/Fri.PM.Ponce/exercise2/pb_s.UPF new file mode 100644 index 0000000..45b0691 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise2/pb_s.UPF @@ -0,0 +1,4293 @@ + + + Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) + Author: anonymous + Generation date: 26Sep2013 + Pseudopotential type: NC + Element: Pb + Functional: PZ + + Suggested minimum cutoff for wavefunctions: 0. Ry + Suggested minimum cutoff for charge density: 0. Ry + The Pseudo was generated with a Fully-Relativistic Calculation + L component and cutoff radius for Local Potential: 0 2.2000 + Pseudopotential contains additional information for spin-orbit calculations. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 5D 3 2 4.00 2.100 2.100 -1.598592 + 5D 3 2 6.00 2.100 2.100 -1.407985 + 6P 2 1 2.00 2.500 2.500 -0.310783 + 6P 2 1 0.00 2.500 2.500 -0.206823 + 6S 1 0 2.00 2.371 2.371 -0.845637 + Generation configuration: + 5D 3 2 4.00 2.100 2.100 -1.598592 + 5D 3 2 6.00 2.100 2.100 -1.407982 + 6P 2 1 2.00 2.500 2.500 -0.310785 + 6P 2 1 0.00 2.500 2.500 -0.206822 + 6S 1 0 2.00 2.200 2.200 -0.845633 + + Pseudization used: troullier-martins + + + + + + + + 1.112051177505508E-005 1.126039059352466E-005 1.140202887093393E-005 1.154544873855188E-005 + 1.169067260602463E-005 1.183772316487694E-005 1.198662339205779E-005 1.213739655353063E-005 + 1.229006620790866E-005 1.244465621013603E-005 1.260119071521509E-005 1.275969418198071E-005 + 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index 0000000..3a41ba4 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise2/pp.py @@ -0,0 +1,230 @@ +#!/usr/bin/env python3 +# +# Post-processing script from of PH data in format used by EPW +# 14/07/2015 - Creation of the script - Samuel Ponce +# 14/03/2018 - Automatically reads the number of q-points - Michael Waters +# 14/03/2018 - Detect if SOC is included in the calculation - Samuel Ponce +# 05/06/2019 - Removed SOC for xml detection instead - Felix Goudreault +# +from __future__ import print_function +try: + from builtins import input +except ImportError: + print('Install future. e.g. "pip install --user future"') +# import numpy as np + +import os +import re +from xml.dom import minidom + + +# Return the number of q-points in the IBZ +def get_nqpt(prefix): + fname = '_ph0/' + prefix + '.phsave/control_ph.xml' + + fid = open(fname, 'r') + lines = fid.readlines() + # these files are relatively small so reading the whole thing shouldn't + # be an issue + fid.close() + + line_number_of_nqpt = 0 + while 'NUMBER_OF_Q_POINTS' not in lines[line_number_of_nqpt]: + # increment to line of interest + line_number_of_nqpt += 1 + line_number_of_nqpt += 1 # its on the next line after that text + + nqpt = int(lines[line_number_of_nqpt]) + + return nqpt + + +# Check if the calculation include SOC +def hasSOC(prefix): + fname = prefix+'.save/data-file-schema.xml' + + xmldoc = minidom.parse(fname) + item = xmldoc.getElementsByTagName('spinorbit')[0] + lSOC = item.childNodes[0].data + + return lSOC + + +# Check if the calculation includes PAW +def hasPAW(prefix): + fname = prefix+'.save/data-file-schema.xml' + + xmldoc = minidom.parse(fname) + item = xmldoc.getElementsByTagName('paw')[0] + lPAW = (item.childNodes[0].data == 'true') + + return lPAW + + +# Check if the calculation used .fc or .fc.xml files +def hasfc(prefix): + fname = str(prefix)+'.fc.xml' + if (os.path.isfile(fname)): + lfc = True + else: + fname_no_xml = re.sub('\.xml$', '', fname) + if (os.path.isfile(fname_no_xml)): + lfc = True + else: + lfc = False + + return lfc + + +# check if calculation used xml files (irrelevant of presence of SOC) +def hasXML(prefix): + # check for a file named prefix.dyn1.xml + # if it exists => return True else return False + fname = os.path.join(prefix + ".dyn1.xml") + if os.path.isfile(fname): + return True + # check if the other without .xml extension exists + # if not raise an error + fname_no_xml = re.sub('\.xml$', '', fname) + + class FileNotFoundError(Exception): + pass + if not os.path.isfile(fname_no_xml): + raise FileNotFoundError( + "No dyn0 file found cannot tell if xml format was used.") + return False + + +# Check if the calculation was done in sequential +def isSEQ(prefix): + fname = '_ph0/'+str(prefix)+'.dvscf' + if (os.path.isfile(fname)): + lseq = True + else: + lseq = False + + return lseq + + +# Enter the number of irr. q-points +user_input = input( + 'Enter the prefix used for PH calculations (e.g. diam)\n') +prefix = str(user_input) + +# # Test if SOC +# SOC = hasSOC(prefix) +# Test if '.xml' files are used +XML = hasXML(prefix) + +# Test if PAW +PAW = hasPAW(prefix) + +# Test if fc +fc = hasfc(prefix) + +# Test if seq. or parallel run +SEQ = isSEQ(prefix) + +if True: # this gets the nqpt from the outputfiles + nqpt = get_nqpt(prefix) + +else: + # Enter the number of irr. q-points + user_input = input( + 'Enter the number of irreducible q-points\n') + nqpt = user_input + try: + nqpt = int(user_input) + except ValueError: + raise Exception('The value you enter is not an integer!') + +os.system('mkdir save 2>/dev/null') + +for iqpt in range(1, nqpt+1): + label = str(iqpt) + + # Case calculation in seq. + if SEQ: + # Case with XML files + if XML: + os.system('cp '+prefix+'.dyn0 '+prefix+'.dyn0.xml') + os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix + + '.dyn_q'+label+'.xml') + if (iqpt == 1): + os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q' + + label) + os.system('cp -r _ph0/'+prefix+'.phsave save/') + if fc: + os.system('cp '+prefix+'.fc.xml save/ifc.q2r.xml') + if PAW: + os.system('cp _ph0/'+prefix+'.dvscf_paw* save/'+prefix + + '.dvscf_paw_q'+label) + else: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf* save/'+prefix+'.dvscf_q'+label) + os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') + if PAW: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf_paw* save/'+prefix+'.dvscf_paw_q'+label) + # Case without XML files + else: + os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q' + + label) + if (iqpt == 1): + os.system('cp _ph0/'+prefix+'.dvscf save/'+prefix+'.dvscf_q' + + label) + os.system('cp -r _ph0/'+prefix+'.phsave save/') + if fc: + os.system('cp '+prefix+'.fc save/ifc.q2r') + if PAW: + os.system('cp _ph0/'+prefix+'.dvscf_paw save/'+prefix + + '.dvscf_paw_q'+label) + else: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf save/'+prefix+'.dvscf_q'+label) + os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') + if PAW: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf_paw save/'+prefix+'.dvscf_paw_q'+label) + else: + # Case with XML format + if XML: + os.system('cp '+prefix+'.dyn0 '+prefix+'.dyn0.xml') + os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix + + '.dyn_q'+label+'.xml') + if (iqpt == 1): + os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q' + + label) + os.system('cp -r _ph0/'+prefix+'.phsave save/') + if fc: + os.system('cp '+prefix+'.fc.xml save/ifc.q2r.xml') + if PAW: + os.system('cp _ph0/'+prefix+'.dvscf_paw1 save/'+prefix + + '.dvscf_paw_q'+label) + else: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf1 save/'+prefix+'.dvscf_q'+label) + os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') + if PAW: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf_paw1 save/'+prefix+'.dvscf_paw_q'+label) + # Case without XML format + else: + os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q' + + label) + if (iqpt == 1): + os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q' + + label) + os.system('cp -r _ph0/'+prefix+'.phsave save/') + if fc: + os.system('cp '+prefix+'.fc save/ifc.q2r') + if PAW: + os.system('cp _ph0/'+prefix+'.dvscf_paw1 save/'+prefix + + '.dvscf_paw_q'+label) + else: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf1 save/'+prefix+'.dvscf_q'+label) + os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') + if PAW: + os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + + '.dvscf_paw1 save/'+prefix+'.dvscf_paw_q'+label) diff --git a/2022_05_Trieste/Fri.PM.Ponce/exercise2/scf.in b/2022_05_Trieste/Fri.PM.Ponce/exercise2/scf.in new file mode 100644 index 0000000..185dc57 --- /dev/null +++ b/2022_05_Trieste/Fri.PM.Ponce/exercise2/scf.in @@ -0,0 +1,33 @@ +-- + &control + calculation = 'scf' + prefix = 'pb' + restart_mode = 'from_scratch' + wf_collect = .true. + pseudo_dir = './' + outdir = './' + verbosity = 'high' + tprnfor = .true. + tstress = .true. + / + &system + ibrav = 2 + celldm(1) = 9.27 + nat = 1 + ntyp = 1 + ecutwfc = 30 + occupations = 'smearing' + smearing = 'mp' + degauss = 0.025 + / + &electrons + diagonalization = 'david' + mixing_beta = 0.7 + conv_thr = 1.0d-12 + / +ATOMIC_SPECIES + Pb 207.2 pb_s.UPF +ATOMIC_POSITIONS crystal + Pb 0.0 0.0 0.0 +K_POINTS automatic + 12 12 12 0 0 0 diff --git a/2022_05_Trieste/Fri.PM.Ponce/tutorial.pdf b/2022_05_Trieste/Fri.PM.Ponce/tutorial.pdf new file mode 100644 index 0000000000000000000000000000000000000000..fa5af40da7320d805169829f24561fc3b355b36d GIT binary patch literal 560588 zcmce;bF3)cvM)Mq+vb|KZQC~1v~62!+O}=mwrv}4efypJa`Mhi?)_))k#wh1qk5!k zROQ#DZc=$+Q5ptX7AVr$#i3OwW&(NwTSH4IZf+<#Wp_Ih0y=d$LrW7QCn!24XG5od zQABMWtfA-x1#R63wCMlxGtmF*(1D`+XXambF+kDD7&tjt{N-Ty%kg*qpYvZ1MH5F` zX9pt_M*^0=6h$aHX%ibWCvyS@7J~m8e^;@vax!rspcAz+a551#F|su_f#T(ba&&Sq zF|dYmTVH^mmZzBB1p)y70=$JXu`&LynZH;6JUZLoh5s`mu>ZS6;P{V;!0?Z9{w-=? 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