[QE-users] Convergence problem

Yusuf Zuntu yzunt at yahoo.com
Wed Mar 7 12:23:23 CET 2018


Hi, 
Link below might be relevant, check out.

http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html


Yusuf Zuntu School of physics USM, Malaysia 

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Today's Topics:

  1. convergence problem (Sohail Ahmad)
  2. Re: convergence problem (Dr. Thomas Brumme)
  3. Re: convergence problem (Sohail Ahmad)
  4. Re: convergence problem (Dr. Thomas Brumme)


----------------------------------------------------------------------

Message: 1
Date: Tue, 6 Mar 2018 14:44:52 +0000 (UTC)
From: Sohail Ahmad <sohailphysics at yahoo.co.in>
To: "users at lists.quantum-espresso.org"
    <users at lists.quantum-espresso.org>
Subject: [QE-users] convergence problem
Message-ID: <50193026.8980199.1520347492319 at mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"

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--------------------------------------------------------------------
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------------------------------

Message: 2
Date: Tue, 06 Mar 2018 16:10:58 +0100
From: "Dr. Thomas Brumme" <thomas.brumme at uni-leipzig.de>
To: Sohail Ahmad <sohailphysics at yahoo.co.in>, Quantum Espresso users
    Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] convergence problem
Message-ID:
    <20180306161058.Horde.gGI26boyyRCwDC5-QxsntEv at mail.uni-leipzig.de>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes

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




------------------------------

Message: 3
Date: Tue, 6 Mar 2018 19:29:39 +0000 (UTC)
From: Sohail Ahmad <sohailphysics at yahoo.co.in>
To: "Dr. Thomas Brumme" <thomas.brumme at uni-leipzig.de>
Cc: "users at lists.quantum-espresso.org"
    <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] convergence problem
Message-ID: <1353518817.9041492.1520364579994 at mail.yahoo.com>
Content-Type: text/plain; charset="utf-8"

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




  
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------------------------------

Message: 4
Date: Tue, 06 Mar 2018 20:49:42 +0100
From: "Dr. Thomas Brumme" <thomas.brumme at uni-leipzig.de>
To: Sohail Ahmad <sohailphysics at yahoo.co.in>
Cc: users at lists.quantum-espresso.org
Subject: Re: [QE-users] convergence problem
Message-ID:
    <20180306204942.Horde.qKGylCpUxoI_-5jKVmNMRUe at mail.uni-leipzig.de>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes

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





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