simulation of the structure containing carbon and lithium atoms

[mishchenka]

Dear all,

I tried to perform a simulation of the structure containing carbon and lithium atoms using EPW 5.3.1 and QE-6.7 programs. The execution of all previous steps passed without errors and remarks. But when running the EPW 5.3.1 program using the C6Li1.epw.in file, I got a warning:

malloc(): smallbin double linked list corrupted.
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x7fca0c7782da in ???
#1 0x7fca0c77503 in ???
#2 0x7fca0bdf4f1f in ???
#3 0x7fca0bdf4e97 in ???
#4 0x7fca0bdf6800 in ???
#5 0x7fca0be3f896 in ???
#6 0x7fca0be46909 in ???
#7 0x7fca0be4ace3 in ???
#8 0x7fca0be500b0 in ???
#9 0x7fca0c777892 in ???
#10 0x7fca0c8f50e6 in ???
#11 0x7fca0c8f5fb1 in ???
#12 0x7fca0c8eb68e in ???
#13 0x7fca0c8ebf84 in ???
#14 0x55bcafcaa63e in __xmltools_MOD_xml_openfile
at /home/user/qe-6.7/upflib/xmltools.f90:263
#15 0x55bcaf7d7566 in __ph_restart_MOD_read_disp_pattern_only
at /home/user/qe-6.7/PHonon/PH/ph_restart.f90:817
#16 0x55bcaf679d04 in elphon_shuffle_wrap_
at /home/user/qe-6.7/EPW/src/elphon_shuffle_wrap.f90:499
#17 0x55bcaf65bb64 in epw
at /home/user/qe-6.7/EPW/src/epw.f90:145
#18 0x55bcaf65acce in main
at /home/user/qe-6.7/EPW/src/epw.f90:20
Aborted (core dumped).

Please find attached in .tar.gz texts of C6Li1.scf.in, C6Li1.epw.in, C6Li1.epw.out.
How can I solve these problems? Thanks for the answer!

Best regards,
Mishchenka Valery.

[hlee]

Dear Mishchenka Valery:

Are there all necessary phonon-related files for EPW run in the directory of /home/user/qe-6.7/bin/save ?
After ph.x calculation, you need to save all necessary phonon-related files to the directory specified by the input of dvscf_dir in epw.in.

Sincerely,

H. Lee

[mishchenka]

Dear H. Lee,

Thank you for your response to the letter of July 24, 2021. I checked what you asked me to do and all my necessary phonon-related files are in the correct folder specified by the input of dvscf_dir in epw.in. Additionally, I have opened and viewed some of these files in the specified folder and found no sign of damage.
How do I solve the problem noted earlier? Thanks for the answer!

Best regards,
Mishchenka Valery.

[hlee]

Dear Mishchenka Valery:

Could you provide your nscf.in, ph.in and the full outputs of nscf.out and ph.out?

Sincerely,

H. Lee

[mishchenka]

Dear H. Lee,

I am trying to perform a simulation of a structure containing carbon and lithium atoms using EPW 5.3.1 and QE-6.7 software and I am making changes to the input files. Execution of all initial stages of simulation passes without errors and remarks. But when I run the EPW 5.3.1 program using the file C6Li1.epw.in, I get a warning and the program stops.
I am sending the text of the compressed files C2H1.nscf.in, C2H1.ph.in, C2H1.scf.in as an attachment. I will send you the rest of C2H1.nscf.out, C2H1.epw.in, C2H1.epw.out, C2H1.ph.out in the next mails since I can send only three files in one e-mail.
How can I solve this problems? Thanks for the answer!

Best regards,
Mishchenka Valery.

[mishchenka]

Dear H. Lee,

I am sending the text of the compressed files of C2H1.nscf.out, C2H1.epw.in, C2H1.epw.out. File C2H1.ph.out will be in the next mails since I can send only three files in one e-mail.
How can I solve this problems? Thanks for the answer!

Best regards,
Mishchenka Valery.

[mishchenka]

Dear H. Lee,


I am sending the text of the compressed file C2H1.ph.out .

Best regards,
Mishchenka Valery.

[hlee]

Dear Mishchenka Valery:

Since EPW v5.3, you don't need to add the q-point list to epw.in and along with it you should not add

nosym = .true.

to scf.in and nscf.in; See the Releases page at https://docs.epw-code.org/doc/Releases.html#epw-v5-3 .

Please remove

nosym = .true.

in both scf.in and nscf.in.

Sincerely,

H. Lee

[mishchenka]

Dear H. Lee,

Thank you for your response to the letter of July 29, 2021. I have set nosym = .true in both files scf.in and nscf.in as you recommended. I used EPW 5.3.1 and QE-6.7 for the simulation. The execution of pw.x and ph.x went without problems. But when running the EPW 5.3.1 program using the C6Li1.epw.in file, I got a warning:

Error in routine epw_setup(1):
coarse k-mesh needs to be strictly positive in 1st BZ
Stopping ....

I am sending you the texts of the compressed files C6Li1.nscf.in, C6Li1.epw.in, C6Li1.epw.out.
How do I solve this problem ? Thanks for the answer!

Best regards,
Mishchenka Valery.

[mishchenka]

Dear H. Lee,

Thank you for your response to the letter of July 29, 2021. There was an error in the text in the previous letter today. I removed the value of nosym = .true in both files scf.in and nscf.in as you recommended. I used EPW 5.3.1 and QE-6.7 for the simulation, the execution of pw.x and ph.x went smoothly. But when running the EPW 5.3.1 program using the C6Li1.epw.in file, I got a warning:

Error in routine epw_setup(1):
coarse k-mesh needs to be strictly positive in BZ
Stopping ....

I am sending you the texts of the compressed files C6Li1.nscf.in, C6Li1.epw.in, C6Li1.epw.out.

How do I solve the problem noted earlier? Thanks for the answer!

Best regards,
Mishchenka Valery.