Search found 6 matches

by frederik1
Sat Jan 13, 2024 11:04 am
Forum: Running the code
Topic: $QE/ZG.x < ZG_1.in > ZG_1.out gives error.
Replies: 2
Views: 1043

Re: $QE/ZG.x < ZG_1.in > ZG_1.out gives error.

Ok. I found the problem myself. It was just a version difference. ZG.x in QE7.2 does not
have that feature. I locally installed the latest version of ZG.x with which dependencies
directed to already installed QE7.2 and ZG_1.in finally worked! with no problem.
by frederik1
Sat Jan 13, 2024 10:33 am
Forum: Running the code
Topic: $QE/ZG.x < ZG_1.in > ZG_1.out gives error.
Replies: 2
Views: 1043

Re: $QE/ZG.x < ZG_1.in > ZG_1.out gives error.

Hi, I found the problem but still dont know how to fix.

So apparently ZG.x does not recognize the ASDM = .true. because when i deleted it, ZG.x was completed.
So what could be the problem?

Best,

Ilhan
by frederik1
Fri Jan 12, 2024 2:45 pm
Forum: Running the code
Topic: $QE/ZG.x < ZG_1.in > ZG_1.out gives error.
Replies: 2
Views: 1043

$QE/ZG.x < ZG_1.in > ZG_1.out gives error.

Hi There, I am trying the examples in the EPW site for the ZG calculations but this step $QE/ZG.x < ZG_1.in > ZG_1.out in the "Exercise 3b" gives an error: MPI processes distributed on 1 nodes 255098 MiB available memory on the printing compute node when the environment starts %%%%%%%%%%%%%%%%%%%%%%...
by frederik1
Tue Jan 09, 2024 12:55 pm
Forum: Running the code
Topic: ZG_333.in does not finish
Replies: 2
Views: 14849

Re: ZG_333.in does not finish

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
by frederik1
Sat Jan 06, 2024 11:53 am
Forum: Running the code
Topic: ZG_333.in does not finish
Replies: 2
Views: 14849

ZG_333.in does not finish

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 = ...
by frederik1
Wed Dec 28, 2022 8:58 am
Forum: Running the code
Topic: Error after kgmap calc
Replies: 0
Views: 5896

Error after kgmap calc

Hi, -------------> I am getting this error message when I run epw.x in QE: ... ( 0.53830 0.56957 0.51766) : 0.97719 ------------------------------------------------------------------- WANNIER : 19.69s CPU 20.21s WALL ( 1 calls) ------------------------------------------------------------------- Calc...