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 Get Yahoo Mail for Mobile On Wed, 7 Mar 2018 at 19:03, [email protected]<[email protected]> wrote: Send users mailing list submissions to [email protected] To subscribe or unsubscribe via the World Wide Web, visit https://lists.quantum-espresso.org/mailman/listinfo/users or, via email, send a message with subject or body 'help' to [email protected] You can reach the person managing the list at [email protected] When replying, please edit your Subject line so it is more specific than "Re: Contents of users digest..." 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 <[email protected]> To: "[email protected]" <[email protected]> Subject: [QE-users] convergence problem Message-ID: <[email protected]> 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-------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180306/3c3cbb24/attachment-0001.html> ------------------------------ Message: 2 Date: Tue, 06 Mar 2018 16:10:58 +0100 From: "Dr. Thomas Brumme" <[email protected]> To: Sohail Ahmad <[email protected]>, Quantum Espresso users Forum <[email protected]> Subject: Re: [QE-users] convergence problem Message-ID: <[email protected]> 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 <[email protected]>: > 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: [email protected] ------------------------------ Message: 3 Date: Tue, 6 Mar 2018 19:29:39 +0000 (UTC) From: Sohail Ahmad <[email protected]> To: "Dr. Thomas Brumme" <[email protected]> Cc: "[email protected]" <[email protected]> Subject: Re: [QE-users] convergence problem Message-ID: <[email protected]> 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 <[email protected]> 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 <[email protected]>: > 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: [email protected] -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180306/3f568cf1/attachment-0001.html> ------------------------------ Message: 4 Date: Tue, 06 Mar 2018 20:49:42 +0100 From: "Dr. Thomas Brumme" <[email protected]> To: Sohail Ahmad <[email protected]> Cc: [email protected] Subject: Re: [QE-users] convergence problem Message-ID: <[email protected]> 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 <[email protected]>: > 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 > <[email protected]> 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 <[email protected]>: > >> 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: [email protected] ------------------------------ Subject: Digest Footer _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users ------------------------------ End of users Digest, Vol 128, Issue 6 *************************************
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