[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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