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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