Dear Sohail Ahmad,
the error clearly states what is wrong:
"Berry Phase/electric fields only for insulators!"
Thus, you need to change occupations='smearing' to occupations='fixed'.
Well, and if your system is a metal, then you can't use the Berry phase
approach.
Regards
Thomas
On 06/13/17 15:43, Sohail Ahmad wrote:
Dear PWSCF users
I am using QE 5.0.1 and
wish to apply finite homogeneous electric field on ZrS2 monolayer
but i am getting error as
Berry Phase/electric fields only for insulators!
Input file is attached ,,,,, please comment - what change is required .
&control
calculation = 'relax',
restart_mode = 'from_scratch',
prefix = 'ZrS',
pseudo_dir = '/home/sohail/pseudo',
outdir = './OUT',
lelfield =.true.,
gdir = 3,
etot_conv_thr = 1.0d-5,
forc_conv_thr = 1.0d-4,
/
&system
ibrav = 4, a = 3.75, b = 3.75, c = 15.0,
nat = 3, ntyp = 2,
ecutwfc = 75,
ecutrho = 300,
nbnd = 20,
nosym = .true.,
occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
/
&electrons
mixing_beta = 0.3,
conv_thr = 1.0d-9,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.001d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Zr 91.22 Zr.pbe-mt_fhi.UPF
S 32.06 S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {Angstrom}
Zr 0.000000000 0.000000000 0.000000000
S -0.000000018 2.113679346 1.383970000
S 1.830500018 1.056839657 -1.383970000
K_POINTS AUTOMATIC
16 16 1 0 0 0
---------------------------------------------------------------------
*Sohail Ahmad*
Department of Physics
King Khalid University
Abha, Saudi Arabia
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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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