Dear Sohail,
bilayer PdS2 becomes metallic and thus you need to change from
occupations='fixed' to 'smearing'...
See also:
http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full
Regards
Thomas Brumme
Zitat von Sohail Ahmad <sohailphys...@yahoo.co.in>:
I wish to apply electric field in Z direction to bilayers but it
didnot get converge aven after 5 days....while in case of monolayer
its fine...
Please rectify the mistakes in the following
input----------------------------------------------------------------------------------------------
&control
calculation = 'relax',
restart_mode = 'from_scratch',
pseudo_dir= '/home/sohail/pseudo',
outdir='./OUT',
prefix='PdS2bAAel04',
lelfield = .true.,
gdir = 3,
etot_conv_thr = 1.0d-5,
forc_conv_thr = 1.0d-4,
/
&system
ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC =
0.0, cosBC = 0.0,
nat = 6, ntyp = 2,
ecutwfc = 80,
ecutrho = 400,
nbnd = 40,
occupations = 'fixed',
/
&electrons
mixing_beta = 0.3,
conv_thr = 1.0d-9,
electron_maxstep = 900,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.0108d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd 106.42 Pd.pbe-mt_fhi.UPF
S 32.06 S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS angstrom
Pd 0.00000000 0.00000000 0.00000000
S 1.76627922 1.01975766 1.28191684
S 1.76627922 -1.01975766 -1.28191684
Pd 0.00000000 0.00000000 6.60000000
S 1.76627922 1.01975766 7.88191684
S 1.76627922 -1.01975766 5.31808316
K_POINTS AUTOMATIC
16 16 4 0 0 0
---------------------------------------------------------------------
Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha,
Saudi
Arabia--------------------------------------------------------------------
--
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: thomas.bru...@uni-leipzig.de
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