EPW Forum

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.

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

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.

Dear Mishchenka Valery:

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

Sincerely,

H. Lee

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.

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.

Dear H. Lee,


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

Best regards,
Mishchenka Valery.

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

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.

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.