Re: [QE-users] Silicon conductivity

Andrey Chibisov Wed, 22 Aug 2018 22:05:07 -0700

Dear everybody.

I was able start the Si input file for &inputcond. My input file for complex bands was:

&inputcond

outdir = '/home/achibisov/pwcond/tmp/'

prefixl='Si'

band_file = 'bands.Si'

ikind=0

energy0=7.0d0

denergy=-0.2d0

ewind=4.d0

epsproj=1.d-4

0.0 0.0 1.0

But I can not get correct band structure for bulk Si.

Can anybody help me? Please.

18.08.2018, 16:25, "Andrey Chibisov" <[email protected]>:

Hello Dear colleagues,
In PWCOND there are some examples for calculation of conductivity.
I used the example02 and result were same as in example.
Then I was trying to calculate conductivity for bulk Silicon by means of pwcond.x.
My input files are:

&CONTROL
calculation ='scf',
verbosity = 'high',
restart_mode='from_scratch',
pseudo_dir='/home/achibisov/P_Si/PP_noncolin',
outdir='/home/achibisov/P_Si/PP_noncolin/pwcond/Si_bulk/temp',
/
&SYSTEM
ibrav = 1,
celldm(1) = 10.262935107146907,
nat = 8,
ntyp = 1,
ecutwfc = 35,
ecutrho = 280,
occupations = 'fixed',
smearing = 'gauss',
degauss = 0.02,
nosym=.true.,
starting_magnetization(1) = 0.4,
noncolin=.true.,
lspinorb=.true.
nbnd =50,.
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.3,
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
cell_dynamics = 'bfgs',
cell_dofree = 'volume',
/
ATOMIC_SPECIES
Si 28.0855 Si.UPF
ATOMIC_POSITIONS (crystal)
Si 0.00000 0.00000 0.00000....
Si 0.00000 0.50000 0.50000...
Si 0.50000 0.50000 0.00000....
Si 0.50000 0.00000 0.50000....
Si 0.75000 0.25000 0.75000....
Si 0.25000 0.25000 0.25000....
Si 0.25000 0.75000 0.75000....
Si 0.75000 0.75000 0.25000....
K_POINTS automatic
3 3 3 0 0 0

And input file for pwcond.x is:

&inputcond
outdir='/home/achibisov/P_Si/PP_noncolin/pwcond/Si_bulk/temp',
bdl=1.4142,
ikind=1
energy0=0.0d0
denergy=-0.2d0
ewind=4.d0
epsproj=1.d-7
/
1
0.0 0.0 1.0
1

I took the same data for inputcond as in example02 to test.
But the code outputted:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source.............
pwcond.x   0000000000D0FEE9 Unknown Unknown Unknown
pwcond.x   0000000000D0E860 Unknown Unknown Unknown
pwcond.x   0000000000CB0322 Unknown Unknown Unknown
pwcond.x   0000000000C42893 Unknown Unknown Unknown
pwcond.x   0000000000C4990B Unknown Unknown Unknown
libpthread.so.0   000000337EC0F520 Unknown Unknown Unknown
pwcond.x   000000000042DCD6 init_gper_ 39 init_gper.f90
pwcond.x   000000000041AF93 do_cond_ 464 do_cond.f90
pwcond.x   0000000000415402 MAIN__ 22 condmain.f90
pwcond.x   0000000000406B76 Unknown Unknown Unknown
libc.so.6   000000337E81EC9D Unknown Unknown Unknown
pwcond.x   0000000000406A09 Unknown Unknown Unknown

Can anybody help me? Please.

--
Best regards,
Dr. Andrey Chibisov, Ph.D.
Senior Researcher,
Laboratory of Numerical Methods in Mathematical Physics,
Computational Centre of the Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
https://www.linkedin.com/in/andrey-chibisov-98625355/

,
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--
Best regards,
Dr. Andrey Chibisov, Ph.D.

Senior Researcher,
Laboratory of Numerical Methods in Mathematical Physics,
Computational Centre of the Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov

https://www.linkedin.com/in/andrey-chibisov-98625355/

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Re: [QE-users] Silicon conductivity

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