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size of the runing file of the superconducting gap

Posted: Mon Nov 18, 2019 5:40 pm
by 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

Re: size of the runing file of the superconducting gap

Posted: Tue Nov 19, 2019 9:48 pm
by 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

Re: size of the runing file of the superconducting gap

Posted: Wed Nov 20, 2019 11:33 am
by 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

Re: size of the runing file of the superconducting gap

Posted: Wed Nov 20, 2019 11:37 am
by ilias-serifi
in addition i have 2 atoms in my system



best regard sir

Re: size of the runing file of the superconducting gap

Posted: Wed Nov 20, 2019 12:24 pm
by 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

Re: size of the runing file of the superconducting gap

Posted: Wed Nov 20, 2019 2:40 pm
by 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

Re: size of the runing file of the superconducting gap

Posted: Fri Nov 22, 2019 7:15 pm
by ilias-serifi
Thanks you sir harry


best

Re: size of the runing file of the superconducting gap

Posted: Wed Nov 27, 2019 1:04 pm
by 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

Re: size of the runing file of the superconducting gap

Posted: Mon Dec 02, 2019 10:23 pm
by 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