Yambo Community Forum

Respected Sir,
Greetings !!!
I am trying to simulate optical spectra for "CiInSe2" using yambo pwscf and inteface with yambo.
my input file of scf.in, nscf.in and yambo-optic.in are given below.
As i am running the the yambo code for the otical properties i am getting the error "Segmentation fault (core dumped)".
Need your help to solve this error.
Waiting for quick and positive reply.


cat > scf.in <
&CONTROL
calculation = 'scf',
restart_mode='from_scratch',
prefix='opt',
pseudo_dir= '/media/sanjay/PWSCF/upf_files/',
outdir= './',
wf_collect = .true.
/
&SYSTEM
ibrav = 6,
celldm(1) = 11.00157571,
celldm(3) = 2.007965224,
nat = 16,
ntyp = 3,
ecutwfc = 40,
ecutrho = 300,
force_symmorphic = .true.
ecutrho = 500,
occupations='fixed'
nbnd = 92,
/
&ELECTRONS
electron_maxstep = 100,
mixing_mode = 'local-TF',
mixing_beta = 0.7,
conv_thr = 1.d-6,
diago_full_acc = .true.
diago_thr_init = 1.0d-6
/
ATOMIC_SPECIES
Cu 63.546 Cu.pz-mt_fhi.UPF
In 114.818 I.pz-mt_fhi.UPF
Se 78.96 Se.pz-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
Cu 0.000000000 0.000000000 0.000000000
Cu 0.500000000 -0.000000000 0.749999917
Cu 0.500000000 0.500000000 0.500000000
Cu 0.000000000 0.500000000 0.250000083
In 0.000000000 0.000000000 0.500000000
In 0.500000000 -0.000000000 0.249999994
In 0.500000000 0.500000000 0.000000000
In 0.000000000 0.500000000 0.750000006
Se 0.212787483 0.250000031 0.125000018
Se 0.787212517 0.749999969 0.125000018
Se 0.250000031 0.787212517 0.874999982
Se 0.749999969 0.212787483 0.874999982
Se 0.287212479 0.250000032 0.624999982
Se 0.712787521 0.749999968 0.624999982
Se 0.749999968 0.287212479 0.375000018
Se 0.250000032 0.712787521 0.375000018
K_POINTS automatic
4 4 2 0 0 0


cat >nscf.in <
&CONTROL
calculation = 'nscf',
restart_mode='from_scratch',
prefix='opt',
pseudo_dir= '/media/sanjay/PWSCF/upf_files/',
outdir= './',
wf_collect = .true.
/
&SYSTEM
ibrav = 6,
celldm(1) = 11.00157571,
celldm(3) = 2.007965224,
nat = 16,
ntyp = 3,
ecutwfc = 40,
ecutrho = 40,
force_symmorphic = .true.
ecutrho = 500,
occupations='fixed'
nbnd = 92,
/
&ELECTRONS
electron_maxstep = 100,
mixing_mode = 'local-TF',
mixing_beta = 0.7,
conv_thr = 1.d-6,
diago_full_acc = .true.
diago_thr_init = 1.0d-6
/
ATOMIC_SPECIES
Cu 63.546 Cu.pz-mt_fhi.UPF
In 114.818 I.pz-mt_fhi.UPF
Se 78.96 Se.pz-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
Cu 0.000000000 0.000000000 0.000000000
Cu 0.500000000 -0.000000000 0.749999917
Cu 0.500000000 0.500000000 0.500000000
Cu 0.000000000 0.500000000 0.250000083
In 0.000000000 0.000000000 0.500000000
In 0.500000000 -0.000000000 0.249999994
In 0.500000000 0.500000000 0.000000000
In 0.000000000 0.500000000 0.750000006
Se 0.212787483 0.250000031 0.125000018
Se 0.787212517 0.749999969 0.125000018
Se 0.250000031 0.787212517 0.874999982
Se 0.749999969 0.212787483 0.874999982
Se 0.287212479 0.250000032 0.624999982
Se 0.712787521 0.749999968 0.624999982
Se 0.749999968 0.287212479 0.375000018
Se 0.250000032 0.712787521 0.375000018
K_POINTS automatic
4 4 4 0 0 0


cat > yambo-optic.in <
#
# Y88b / e e e 888~~\ ,88~-_
# Y88b / d8b d8b d8b 888 | d888 \
# Y88b/ /Y88b d888bdY88b 888 _/ 88888 |
# Y8Y / Y88b / Y88Y Y888b 888 \ 88888 |
# Y /____Y88b / YY Y888b 888 | Y888 /
# / / Y88b / Y888b 888__/ `88_-~
#
# GPL Version 3.1.2 Revision 297
# http://www.yambo-code.org
#
optics # [R OPT] Optics
chi # [R LR] Linear Response.
% QpntsRXd
1 | 1 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 60 | # [Xd] Polarization function bands
%
NGsBlkXd= 300 RL # [Xd] Response block size
% EnRngeXd
0.00000 | 15.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 200 # [Xd] Total Energy steps
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%

#************************************************************************

With Kind Regards
Sanjay D Gupta
SRF DST-RFBR
M K Bhavnagar University,
Bhavnagar, Gujarat,
INDIA

Dear Sanjai,
it is not easy to sport the problem from the information you post.
I imagine you run successfully the p2y conversion and the inizialitation setup (yambo -i)?
If it was succesfull please post the setup report file. Next, can you also post the standard output
l_* of the crashed run? Do you have any other message other then segm. fault?


Cheers,

Daniele

Dear Sir,
Thank you very much for kind and quick reply.
I read your reply very carefully and just recover my mstake that "i was running every time my modified input file but forgot to modify in the format of yambo by p2y utility." Now i have successfully run and simulated the spectra.
Thank you very much for kind attention toward my problem,

WIth Kind Regards
Sanjay