size of the runing file of the superconducting gap

[ilias-serifi]

Hi dear experts
I work on superconducting properties of a 2D material in order to calculate the superconducting gap

i lunched the script but it's take more than 300Go on the pc is it normal to have this size or the calculation ara wrong ?


Best

[hpaudya1]

Hi ilias-serifi,

The file size depends on your fine k/q meshes. I am not sure how dense meshes are you using. For example, for my 12 atoms system with k=56*32*16 and q=28*16*8 meshes I got ~250 Gb files.

Best,
Hari Paudyal

[ilias-serifi]

Hello sir Harry

Concerning the meshes i use for k 32x20x1 and q 16x10x1
for the superconducting meshes i use nkf 160x100x1
nqf 160x100x1

[ilias-serifi]

in addition i have 2 atoms in my system



best regard sir

[ilias-serifi]

another question
if i want to increase my iteration progress which's the command to use

Code: Select all

 Nr k-points within the Fermi shell =     16000 out of     16000
     Progression iq (fine) =        100/     16000
     Progression iq (fine) =        200/     16000
     Progression iq (fine) =        300/     16000
     Progression iq (fine) =        400/     16000
     Progression iq (fine) =        500/     16000
     Progression iq (fine) =        600/     16000
     Progression iq (fine) =        700/     16000
     Progression iq (fine) =        800/     16000
     Progression iq (fine) =        900/     16000

i want an iteration by 1000


Best

[hpaudya1]

Hi ilias-serifi,

1. For your fine k/q meshes it is normal to have ~300 Gb files.
2. The flag to change the step in "Progression iq (fine) = " is "restart_freq" which is default 100.

Best,
Hari Paudyal

[ilias-serifi]

Thanks you sir harry


best

[ilias-serifi]

Hello again dear users and experts
I'm confronting a new error in my calculation of superconducting gap

Code: Select all

    Finish reading .freq file 

                  Fermi level (eV) =    -1.0778270134E+00
     DOS(states/spin/eV/Unit Cell) =     9.9884365393E-01
            Electron smearing (eV) =     5.0000000000E-03
                 Fermi window (eV) =     1.5000000000E+01
     Nr k-points within the Fermi shell =      5000 out of      5000
           8 bands within the Fermi window


     Finish reading .egnv file 


     Max nr of q-points =      5000


     Finish reading .ikmap files


===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 6297 RUNNING AT lphems-HP-Z620-Workstation
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions

i will very thankful if you provides me the solution of this problem



Best Regards

[hpaudya1]

Hi,

It looks like the problem occurred before reading 'ephmat' files. Is this the restart job? or continue after writing the 'ephmat' files? If you provide other information with inputes, I can say more about this.

Best,
Hari Paudyal