EPW Forum

Hi,

I am running ZG.x for a 3x3x3 CsPbI3 perovskite. There are 135 atoms. The input i used is below:

&input
flfrc='cspbi3.444.fc',
asr='simple',
amass(1)= 132.9054519,
amass(2)= 207.2,
amass(3)= 126.90447,
atm_zg(1) = 'Cs',
atm_zg(2) = 'Pb',
atm_zg(3) = 'I',
flscf = 'cspbi3.scf.in'
T = 0.00,
dim1 = 3, dim2= 3, dim3 = 3
compute_error = .true., synch =.true., error_thresh = 0.05, niters = 30000
incl_qA = .false.
/

The code found an optimum configuration, here is the final lines of the output:

""""""""""
.
.
.
Searching for optimum configuration...
Attempt # 14249
Total error: 0.047571

Optimum configuration found !

Sum of diagonal terms per q-point: 5.729310
Error and niter index: 0.047571 14249

==============================================

Print ZG configuration
""""""""""""""""""

But it has been almost a day (i am running it on a 256GB machine with 64 cpus) and the code is still at the same step. The code is running
while i am writing this message.

So, is this normal? and should i wait for it to complete?

Thank you!

Ilhan Y.

Dear Illhan,

Thank you for posting this question. The problem you are encountering is not normal.

The ZG.x is mostly supposed to run in serial or on a few CPUs apart from some specific cases (https://docs.epw-code.org/doc/TutorialZG.html).

So I suggest you run:

$path_to_QE/bin/ZG.x < ZG_333.in > ZG_333.out

The calculation should take a few seconds/minutes. Let me know if you still have any problems.

Note that you can always increase the error_thesh for speed up; it shouldn't affect the final result dramatically. Any value below 0.2 should be ok.

Best,

Marios Zacharias

Dear Marios,

Never mind the previous message. When i tried 0.2 again it worked! I can proceed with that.

Thanks a lot!

Best,

Ilhan