[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 <sohailphysics at yahoo.co.in>:

> Thanks Dr Thomas BrummeAs suggested,when i changed occuptaions =  
> 'fixed' to 'smearning'
> it gives following error
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine iosys (1):
>      Berry Phase/electric fields only for insulators!
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> &control
>    calculation = 'relax',
>    restart_mode = 'from_scratch',
>    pseudo_dir= '/home/sohail/pseudo',
>    outdir='./OUT',
>    prefix='PdS2bAAel02',
>   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 = 'smearing',smearing = 'gaussian', degauss = 0.001,
> /
>  &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) = 0.0054d0,
> /
> &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
> 12 12  4  0  0  0
>  
>
>
>     On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme  
> <thomas.brumme at uni-leipzig.de> wrote:
>
>
>  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 <sohailphysics at 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.brumme at uni-leipzig.de