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!
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.
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!
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!
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!
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!
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!
I am sending you the text of the compressed file C2H1.nscf.out, which was obtained during the simulation, as an attachment.
May I ask you one more question concerning this error observed during the simulation. I have tried to perform an analysis of the causes of the error. It is clear that this error occurs when checking the data of a three-dimensional array with values xx_c, yy_c, zz_cc for exceeding the value -eps5 in the module epw_setup.f90. These array values go through several conversion steps through a number of modules, and in particular in the epw_readin.f90 module managed by the main epw.f90 module. In looking through the software modules, I could not find the text of the environment_start (code) module, which is called in epw.f90. As a result, I have not yet found where in the EPW software package, in which module, the reading of this data from the QE program is done. Can you give me the name of the module where these operations are performed and indicate where the text of this module can be viewed. I can note, that not all texts of modules and subroutines I found in folder src, which is delivered as a part of EPW software package on my computer.
number of k points= 247 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0200000
Even though you specified 100 k points in nscf.in without nosym=.true. , pw.x generates 247 k points.
In order to solve this issue, you need to use calculation=‘bands’ instead of calculation=‘nscf’ in nscf.in without nosym=.true.
Thank you for your reply. Thanks to your help and the choice of a 12x12x1 grid, it was possible to run the simulation with the EPW software without errors until the end. I would like to get and print out a number of simulation results to investigate scattering rates and velocity matrix elements. To do this, as I understood from the description of the input EPW parameters, it is necessary to set scattering = .true.and vme= .true. But it is not clear to me how the values of these parameters can be printed. In the appendix I give the compressed text of the file C6Li1.epw.in, in which I try to arrange the printing of the above parameters using the wdata(i) operator. However, when I do this, the program stops with a warning:
Unrecognised keyword(s) in input file, see also output file…
In the appendix I give the compressed text of the file C6Li1.epw.in, in which I try to arrange the printing of the above parameters using the wdata(i) operator.
It seems that you didn’t upload epw.in, but epw.out.
In addition, I don’t know about the transport part of EPW and you need to wait for other developers’ answer.
Thank you for your reply. In the appendix I send the compressed text of files C6Li1.epw.in and C6Li1.epw.out, with which I try to arrange printing of scattering rates values and electron velocities with operator wdata(i). On running these files the program stops with a warning:
Unrecognised keyword(s) in input file, see also output file…
What is the reason for this error? Thanks for the answer!