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problem in Quantum espresso data reading #3

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aktariitkgp opened this issue Dec 24, 2024 · 1 comment
Open

problem in Quantum espresso data reading #3

aktariitkgp opened this issue Dec 24, 2024 · 1 comment

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@aktariitkgp
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Hi,

Thank you for an outstanding program for band unfolding. I am interested in using your program to unfold the band structure of a heterostructure and study the interface effects. To start, I am trying to calculate the band structure for a 2x2 graphene supercell using Quantum ESPRESSO. However, when I run the kproj utility, I receive the following error message:Error in opening WAVECAR or qexml.

Could you please review the attached file and help me resolve this issue?

Thank you for your time and assistance!
data.zip

best regards,
Aktar
IIT KGP,INDIA

@aktariitkgp
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aktariitkgp commented Dec 24, 2024

I think I have made a mistake in compilation so I try to compile it but shows the error message -
qe_related_modules/mod_read_information_qe.f(18): error #6404: This name does not have a type, and must have an explicit type. [GETDOCUMENTELEMENT] xml_node => getDocumentElement(myDoc) ! 元素 -----------------^ qe_related_modules/mod_read_information_qe.f(18): error #6678: When the target is an expression it must deliver a pointer result. [GETDOCUMENTELEMENT] xml_node => getDocumentElement(myDoc) ! 元素 -----------------^ qe_related_modules/mod_read_information_qe.f(19): error #6404: This name does not have a type, and must have an explicit type. [GETTAGNAME] obj%tagname = getTagName(xml_node) -------------------^ qe_related_modules/mod_read_information_qe.f(19): error #6054: A CHARACTER data type is required in this context. [GETTAGNAME] obj%tagname = getTagName(xml_node) -------------------^ qe_related_modules/mod_read_information_qe.f(324): catastrophic error: Too many errors, exiting compilation aborted for qe_related_modules/mod_read_information_qe.f (code 1) make: *** [Makefile:14: mod_read_information_qe.o] Error 1"

I have used

 FF  = ifx
OPT = -O3 -free -xhost -mkl -CB -traceback
LOPT = -FR -mkl

Could you please review the attached error message and help me resolve this issue?

Thank you for your time and assistance!

best regards
Aktar

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