Search found 26 matches

by yq_zhao
Thu Jul 06, 2023 6:21 am
Forum: Running the code
Topic: forrtl: severe (174): SIGSEGV, segmentation fault occurred
Replies: 6
Views: 11653

Re: forrtl: severe (174): SIGSEGV, segmentation fault occurred

Hi Gyanu

I set 'nosym=.false.' in my nscf.in, Then you encounter the following error:

Error in routine epw_setup (1):
coarse k-mesh needs to be strictly positive in 1st BZ
by yq_zhao
Fri Jun 30, 2023 1:26 pm
Forum: Running the code
Topic: forrtl: severe (174): SIGSEGV, segmentation fault occurred
Replies: 6
Views: 11653

Re: forrtl: severe (174): SIGSEGV, segmentation fault occurred

Hi Roxana

I followed your advice and changed to the latest version of epw.x5.7 for recalculation. Unfortunately, the error still exists.

setting 'calculation = scf' is my input error, but in the calculation process was setting 'calculation=nscf'

yq_zhao
by yq_zhao
Mon Jun 26, 2023 5:39 am
Forum: Running the code
Topic: forrtl: severe (174): SIGSEGV, segmentation fault occurred
Replies: 6
Views: 11653

forrtl: severe (174): SIGSEGV, segmentation fault occurred

Hi, epw user I am using the 5.6 version of epw to calculate superconducting temperature, and have some problems running epw.x for PbTaSe2. this is the error in epw.out : AMN k points = 576 in 24 pools 1 of 24 on ionode 2 of 24 on ionode 3 of 24 on ionode 4 of 24 on ionode 5 of 24 on ionode 6 of 24 o...
by yq_zhao
Sun Apr 30, 2023 6:23 am
Forum: Running the code
Topic: Error in routine efermig (1): internal error, cannot bracket Ef
Replies: 3
Views: 10111

Re: Error in routine efermig (1): internal error, cannot bracket Ef

Hi H.Lee

The wout file has a total of 82691 lines. I put the file in the compressed package, please have a look

Sincerely,

yq_zhao
by yq_zhao
Sun Apr 30, 2023 2:16 am
Forum: Running the code
Topic: Error in routine efermig (1): internal error, cannot bracket Ef
Replies: 3
Views: 10111

Re: Error in routine efermig (1): internal error, cannot bracket Ef

Dear H.Lee thanks for your repeat ``:oss/ `.+s+. .+ys--yh+ `./ss+. -sh//yy+` +yy +yy -+h+-oyy -yh- .oyy/.-sh. .syo-.:sy- /yh `.-.` `yh+ -oyyyo. `/syys: oys `.` `/+ssys+-` `sh+ ` oys` .:osyo` -yh- ./syyooyo` .sys+/oyo--yh/ `yy+ .-:-. `-/+/:` -sh- /yh. oys ``..---hho---------` .---------..` `.-----.` ...
by yq_zhao
Fri Apr 28, 2023 8:43 am
Forum: Running the code
Topic: Error in routine efermig (1): internal error, cannot bracket Ef
Replies: 3
Views: 10111

Error in routine efermig (1): internal error, cannot bracket Ef

Dear Developers, I tried to use EPW 5.5 to calculate the superconducting properties and met a running error with the information, Could you please tell me how to fix this problem? Thank you! Bloch2wane: 72 / 72 Bloch2wanp: 1 / 5 Bloch2wanp: 2 / 5 Bloch2wanp: 3 / 5 Bloch2wanp: 4 / 5 Bloch2wanp: 5 / 5...
by yq_zhao
Tue Mar 21, 2023 3:09 am
Forum: Running the code
Topic: Issues running epw.x to calculate the electro-phonon coupling
Replies: 12
Views: 15261

Re: Issues running epw.x to calculate the electro-phonon coupling

Hi H. Lee

Thanks for you reply

So I need to modify the scf.in file in phonons and set noncolin=.true., lspinorb=.true. and starting_magnetization=0. And then redo the phonon calculation?

Sincerely,

yq_zhao
by yq_zhao
Mon Mar 20, 2023 7:49 am
Forum: Running the code
Topic: Issues running epw.x to calculate the electro-phonon coupling
Replies: 12
Views: 15261

Re: Issues running epw.x to calculate the electro-phonon coupling

Hi Gyanu There are input file in phonons and EPW files. scf.in (phonons) &CONTROL prefix='PbTaSe2', calculation='scf', pseudo_dir='../../', outdir='./tmp', verbosity='high', tprnfor=.true., tstress=.true., forc_conv_thr=3.88938e-05, nstep=100, / &SYSTEM ibrav= 0, celldm(1)=6.46821127, lspinorb= .TRU...
by yq_zhao
Sun Mar 19, 2023 1:35 pm
Forum: Running the code
Topic: Issues running epw.x to calculate the electro-phonon coupling
Replies: 12
Views: 15261

Re: Issues running epw.x to calculate the electro-phonon coupling

Hi Gyanu Thanks for your reply. I followed your advice and carefully checked scf.in in phonons and EPW files. There is a problem with not using the same scf.in. and the source of the error is probably in the scf.in inside phonons. I typed noncolin=.true. and lspinorb=.true. These two parameters are ...
by yq_zhao
Fri Mar 17, 2023 3:32 am
Forum: Running the code
Topic: Issues running epw.x to calculate the electro-phonon coupling
Replies: 12
Views: 15261

Re: Issues running epw.x to calculate the electro-phonon coupling

Hi H. Lee I have checked ph.out file and prefix.dyn file, and found a problem that could lead to error reporting, but I am not clear that it is just not the problem that leads to error reporting. I hope you can help me check it. ph.out Program PHONON v.6.7MaX starts on 16Jan2023 at 19:17:40 This pro...