Re: [QE-users] convergence problem

[Dr. Thomas Brumme]

Well, the error says what's the problem... You can't use the option  
lefield for
a metallic system. Depending on what you want to investigate you can try with
the sawtooth approach using tefield/dipfield.
Regards

Thomas


Zitat von Sohail Ahmad <sohailphys...@yahoo.co.in>:

Thanks Dr Thomas BrummeAs suggested,when i changed occuptaions =  
'fixed' to 'smearning'
it gives following error
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp;&nbsp;&nbsp;&nbsp; Error in routine iosys (1):
&nbsp;&nbsp;&nbsp;&nbsp; Berry Phase/electric fields only for insulators!
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

&control
&nbsp;&nbsp; calculation = 'relax',
&nbsp;&nbsp; restart_mode = 'from_scratch',
&nbsp;&nbsp; pseudo_dir= '/home/sohail/pseudo',
&nbsp;&nbsp; outdir='./OUT',
&nbsp;&nbsp; prefix='PdS2bAAel02',
&nbsp; lelfield = .true.,
&nbsp; gdir = 3,
&nbsp; etot_conv_thr = 1.0d-5,
&nbsp; forc_conv_thr = 1.0d-4,
/
&system
&nbsp; ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC  
= 0.0, cosBC = 0.0,
&nbsp; nat = 6, ntyp = 2,
&nbsp; ecutwfc = 80,
&nbsp; ecutrho = 400,
&nbsp; nbnd = 40,
&nbsp; occupations = 'smearing',smearing = 'gaussian', degauss = 0.001,
/
&nbsp;&electrons
&nbsp; mixing_beta = 0.3,
&nbsp; conv_thr = 1.0d-9,
&nbsp; electron_maxstep = 900,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.0054d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd&nbsp; 106.42&nbsp; Pd.pbe-mt_fhi.UPF
S&nbsp;&nbsp;&nbsp; 32.06&nbsp; S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS&nbsp; angstrom
Pd&nbsp;&nbsp;&nbsp; 0.00000000&nbsp;&nbsp;&nbsp;  
0.00000000&nbsp;&nbsp;&nbsp; 0.00000000
S&nbsp;&nbsp;&nbsp;&nbsp; 1.76627922&nbsp;&nbsp;&nbsp;  
1.01975766&nbsp;&nbsp;&nbsp; 1.28191684
S&nbsp;&nbsp;&nbsp;&nbsp; 1.76627922&nbsp;&nbsp;  
-1.01975766&nbsp;&nbsp; -1.28191684
Pd&nbsp;&nbsp;&nbsp; 0.00000000&nbsp;&nbsp;&nbsp;  
0.00000000&nbsp;&nbsp;&nbsp; 6.60000000
S&nbsp;&nbsp;&nbsp;&nbsp; 1.76627922&nbsp;&nbsp;&nbsp;  
1.01975766&nbsp;&nbsp;&nbsp; 7.88191684
S&nbsp;&nbsp;&nbsp;&nbsp; 1.76627922&nbsp;&nbsp;  
-1.01975766&nbsp;&nbsp;&nbsp; 5.31808316
K_POINTS AUTOMATIC
12 12&nbsp; 4&nbsp; 0&nbsp; 0&nbsp; 0
&nbsp;


    On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme  
<thomas.bru...@uni-leipzig.de> wrote:


 Dear Sohail,

bilayer PdS2 becomes metallic and thus you need to change from&nbsp;
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&nbsp;
didnot get converge aven after 5 days....while in case of monolayer&nbsp;
its fine...
Please rectify the mistakes in the following&nbsp;
input----------------------------------------------------------------------------------------------
&control
&nbsp;&nbsp; calculation = 'relax',
&nbsp;&nbsp; restart_mode = 'from_scratch',
&nbsp;&nbsp; pseudo_dir= '/home/sohail/pseudo',
&nbsp;&nbsp; outdir='./OUT',
&nbsp;&nbsp; prefix='PdS2bAAel04',
&nbsp; lelfield = .true.,
&nbsp; gdir = 3,
&nbsp; etot_conv_thr = 1.0d-5,
&nbsp; forc_conv_thr = 1.0d-4,
/
&system
&nbsp; ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC =&nbsp;
0.0, cosBC = 0.0,
&nbsp; nat = 6, ntyp = 2,
&nbsp; ecutwfc = 80,
&nbsp; ecutrho = 400,
&nbsp; nbnd = 40,
&nbsp; occupations = 'fixed',
/
&nbsp;&electrons
&nbsp; mixing_beta = 0.3,
&nbsp; conv_thr = 1.0d-9,
&nbsp; 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&nbsp; 106.42&nbsp; Pd.pbe-mt_fhi.UPF
S&nbsp;&nbsp;&nbsp; 32.06&nbsp; S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS&nbsp; angstrom
Pd&nbsp;&nbsp;&nbsp; 0.00000000&nbsp;&nbsp;&nbsp;  
0.00000000&nbsp;&nbsp;&nbsp; 0.00000000
S&nbsp;&nbsp;&nbsp;&nbsp; 1.76627922&nbsp;&nbsp;&nbsp;  
1.01975766&nbsp;&nbsp;&nbsp; 1.28191684
S&nbsp;&nbsp;&nbsp;&nbsp; 1.76627922&nbsp;&nbsp;  
-1.01975766&nbsp;&nbsp; -1.28191684
Pd&nbsp;&nbsp;&nbsp; 0.00000000&nbsp;&nbsp;&nbsp;  
0.00000000&nbsp;&nbsp;&nbsp; 6.60000000
S&nbsp;&nbsp;&nbsp;&nbsp; 1.76627922&nbsp;&nbsp;&nbsp;  
1.01975766&nbsp;&nbsp;&nbsp; 7.88191684
S&nbsp;&nbsp;&nbsp;&nbsp; 1.76627922&nbsp;&nbsp;  
-1.01975766&nbsp;&nbsp;&nbsp; 5.31808316
K_POINTS AUTOMATIC
16 16&nbsp; 4&nbsp; 0&nbsp; 0&nbsp; 0
&nbsp;---------------------------------------------------------------------
Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha,&nbsp;
Saudi&nbsp;
Arabia--------------------------------------------------------------------

--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:&nbsp; +49 (0)341 97 36456

email: thomas.bru...@uni-leipzig.de



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