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Re: convergence problem (Dr. Thomas Brumme)<br></div><div dir="ltr"> 3. Re: convergence problem (Sohail Ahmad)<br></div><div dir="ltr"> 4. Re: convergence problem (Dr. Thomas Brumme)<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">----------------------------------------------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Message: 1<br></div><div dir="ltr">Date: Tue, 6 Mar 2018 14:44:52 +0000 (UTC)<br></div><div dir="ltr">From: Sohail Ahmad <<a ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>><br></div><div dir="ltr">To: "<a ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>"<br></div><div dir="ltr"> <<a ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br></div><div dir="ltr">Subject: [QE-users] convergence problem<br></div><div dir="ltr">Message-ID: <<a ymailto="mailto:50193026.8980199.1520347492319@mail.yahoo.com" href="mailto:50193026.8980199.1520347492319@mail.yahoo.com">50193026.8980199.1520347492319@mail.yahoo.com</a>><br></div><div dir="ltr">Content-Type: text/plain; charset="utf-8"<br></div><div dir="ltr"><br></div><div dir="ltr">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...<br></div><div dir="ltr">Please rectify the mistakes in the following input----------------------------------------------------------------------------------------------<br></div><div dir="ltr">&control<br></div><div dir="ltr">?? calculation = 'relax',<br></div><div dir="ltr">?? restart_mode = 'from_scratch',<br></div><div dir="ltr">?? pseudo_dir= '/home/sohail/pseudo',<br></div><div dir="ltr">?? outdir='./OUT',<br></div><div dir="ltr">?? prefix='PdS2bAAel04',<br></div><div dir="ltr">? lelfield = .true.,<br></div><div dir="ltr">? gdir = 3,<br></div><div dir="ltr">? etot_conv_thr = 1.0d-5,<br></div><div dir="ltr">? forc_conv_thr = 1.0d-4,<br></div><div dir="ltr">/<br></div><div dir="ltr">&system<br></div><div dir="ltr">? ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0,<br></div><div dir="ltr">? nat = 6, ntyp = 2,<br></div><div dir="ltr">? ecutwfc = 80,<br></div><div dir="ltr">? ecutrho = 400,<br></div><div dir="ltr">? nbnd = 40,<br></div><div dir="ltr">? occupations = 'fixed',<br></div><div dir="ltr">/<br></div><div dir="ltr">?&electrons<br></div><div dir="ltr">? mixing_beta = 0.3,<br></div><div dir="ltr">? conv_thr = 1.0d-9,<br></div><div dir="ltr">? electron_maxstep = 900,<br></div><div dir="ltr">efield_cart(1) = 0.0d0,<br></div><div dir="ltr">efield_cart(2) = 0.0d0,<br></div><div dir="ltr">efield_cart(3) = 0.0108d0,<br></div><div dir="ltr">/<br></div><div dir="ltr">&ions<br></div><div dir="ltr">ion_dynamics = 'bfgs',<br></div><div dir="ltr">/<br></div><div dir="ltr">ATOMIC_SPECIES<br></div><div dir="ltr">Pd? 106.42? Pd.pbe-mt_fhi.UPF<br></div><div dir="ltr">S??? 32.06? S.pbe-mt_fhi.UPF<br></div><div dir="ltr">ATOMIC_POSITIONS? angstrom<br></div><div dir="ltr">Pd??? 0.00000000??? 0.00000000??? 0.00000000<br></div><div dir="ltr">S???? 1.76627922??? 1.01975766??? 1.28191684<br></div><div dir="ltr">S???? 1.76627922?? -1.01975766?? -1.28191684<br></div><div dir="ltr">Pd??? 0.00000000??? 0.00000000??? 6.60000000<br></div><div dir="ltr">S???? 1.76627922??? 1.01975766??? 7.88191684<br></div><div dir="ltr">S???? 1.76627922?? -1.01975766??? 5.31808316<br></div><div dir="ltr">K_POINTS AUTOMATIC<br></div><div dir="ltr">16 16? 4? 0? 0? 0<br></div><div dir="ltr">?--------------------------------------------------------------------- <br></div><div dir="ltr">Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, Saudi Arabia--------------------------------------------------------------------<br></div><div dir="ltr">-------------- next part --------------<br></div><div dir="ltr">An HTML attachment was scrubbed...<br></div><div dir="ltr">URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20180306/3c3cbb24/attachment-0001.html" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20180306/3c3cbb24/attachment-0001.html</a>><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Message: 2<br></div><div dir="ltr">Date: Tue, 06 Mar 2018 16:10:58 +0100<br></div><div dir="ltr">From: "Dr. Thomas Brumme" <<a ymailto="mailto:thomas.brumme@uni-leipzig.de" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>><br></div><div dir="ltr">To: Sohail Ahmad <<a ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>>, Quantum Espresso users<br></div><div dir="ltr"> Forum <<a ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br></div><div dir="ltr">Subject: Re: [QE-users] convergence problem<br></div><div dir="ltr">Message-ID:<br></div><div dir="ltr"> <<a ymailto="mailto:20180306161058.Horde.gGI26boyyRCwDC5-QxsntEv@mail.uni-leipzig.de" href="mailto:20180306161058.Horde.gGI26boyyRCwDC5-QxsntEv@mail.uni-leipzig.de">20180306161058.Horde.gGI26boyyRCwDC5-QxsntEv@mail.uni-leipzig.de</a>><br></div><div dir="ltr">Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br></div><div dir="ltr"><br></div><div dir="ltr">Dear Sohail,<br></div><div dir="ltr"><br></div><div dir="ltr">bilayer PdS2 becomes metallic and thus you need to change from <br></div><div dir="ltr">occupations='fixed' to 'smearing'...<br></div><div dir="ltr">See also:<br></div><div dir="ltr"><br></div><div dir="ltr"><a href="http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full" target="_blank">http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full</a><br></div><div dir="ltr"><br></div><div dir="ltr">Regards<br></div><div dir="ltr"><br></div><div dir="ltr">Thomas Brumme<br></div><div dir="ltr"><br></div><div dir="ltr">Zitat von Sohail Ahmad <<a ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>>:<br></div><div dir="ltr"><br></div><div dir="ltr">> I wish to apply electric field in Z direction to bilayers but it <br></div><div dir="ltr">> didnot get converge aven after 5 days....while in case of monolayer <br></div><div dir="ltr">> its fine...<br></div><div dir="ltr">> Please rectify the mistakes in the following <br></div><div dir="ltr">> input----------------------------------------------------------------------------------------------<br></div><div dir="ltr">> &control<br></div><div dir="ltr">> ?? calculation = 'relax',<br></div><div dir="ltr">> ?? restart_mode = 'from_scratch',<br></div><div dir="ltr">> ?? pseudo_dir= '/home/sohail/pseudo',<br></div><div dir="ltr">> ?? outdir='./OUT',<br></div><div dir="ltr">> ?? prefix='PdS2bAAel04',<br></div><div dir="ltr">> ? lelfield = .true.,<br></div><div dir="ltr">> ? gdir = 3,<br></div><div dir="ltr">> ? etot_conv_thr = 1.0d-5,<br></div><div dir="ltr">> ? forc_conv_thr = 1.0d-4,<br></div><div dir="ltr">> /<br></div><div dir="ltr">> &system<br></div><div dir="ltr">> ? ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = <br></div><div dir="ltr">> 0.0, cosBC = 0.0,<br></div><div dir="ltr">> ? nat = 6, ntyp = 2,<br></div><div dir="ltr">> ? ecutwfc = 80,<br></div><div dir="ltr">> ? ecutrho = 400,<br></div><div dir="ltr">> ? nbnd = 40,<br></div><div dir="ltr">> ? occupations = 'fixed',<br></div><div dir="ltr">> /<br></div><div dir="ltr">> ?&electrons<br></div><div dir="ltr">> ? mixing_beta = 0.3,<br></div><div dir="ltr">> ? conv_thr = 1.0d-9,<br></div><div dir="ltr">> ? electron_maxstep = 900,<br></div><div dir="ltr">> efield_cart(1) = 0.0d0,<br></div><div dir="ltr">> efield_cart(2) = 0.0d0,<br></div><div dir="ltr">> efield_cart(3) = 0.0108d0,<br></div><div dir="ltr">> /<br></div><div dir="ltr">> &ions<br></div><div dir="ltr">> ion_dynamics = 'bfgs',<br></div><div dir="ltr">> /<br></div><div dir="ltr">> ATOMIC_SPECIES<br></div><div dir="ltr">> Pd? 106.42? Pd.pbe-mt_fhi.UPF<br></div><div dir="ltr">> S??? 32.06? S.pbe-mt_fhi.UPF<br></div><div dir="ltr">> ATOMIC_POSITIONS? angstrom<br></div><div dir="ltr">> Pd??? 0.00000000??? 0.00000000??? 0.00000000<br></div><div dir="ltr">> S???? 1.76627922??? 1.01975766??? 1.28191684<br></div><div dir="ltr">> S???? 1.76627922?? -1.01975766?? -1.28191684<br></div><div dir="ltr">> Pd??? 0.00000000??? 0.00000000??? 6.60000000<br></div><div dir="ltr">> S???? 1.76627922??? 1.01975766??? 7.88191684<br></div><div dir="ltr">> S???? 1.76627922?? -1.01975766??? 5.31808316<br></div><div dir="ltr">> K_POINTS AUTOMATIC<br></div><div dir="ltr">> 16 16? 4? 0? 0? 0<br></div><div dir="ltr">> ?---------------------------------------------------------------------<br></div><div dir="ltr">> Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, <br></div><div dir="ltr">> Saudi <br></div><div dir="ltr">> Arabia--------------------------------------------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">-- <br></div><div dir="ltr">Dr. rer. nat. Thomas Brumme<br></div><div dir="ltr">Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry<br></div><div dir="ltr">Leipzig University<br></div><div dir="ltr">Phillipp-Rosenthal-Strasse 31<br></div><div dir="ltr">04103 Leipzig<br></div><div dir="ltr"><br></div><div dir="ltr">Tel: +49 (0)341 97 36456<br></div><div dir="ltr"><br></div><div dir="ltr">email: <a ymailto="mailto:thomas.brumme@uni-leipzig.de" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Message: 3<br></div><div dir="ltr">Date: Tue, 6 Mar 2018 19:29:39 +0000 (UTC)<br></div><div dir="ltr">From: Sohail Ahmad <<a ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>><br></div><div dir="ltr">To: "Dr. Thomas Brumme" <<a ymailto="mailto:thomas.brumme@uni-leipzig.de" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>><br></div><div dir="ltr">Cc: "<a ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>"<br></div><div dir="ltr"> <<a ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br></div><div dir="ltr">Subject: Re: [QE-users] convergence problem<br></div><div dir="ltr">Message-ID: <<a ymailto="mailto:1353518817.9041492.1520364579994@mail.yahoo.com" href="mailto:1353518817.9041492.1520364579994@mail.yahoo.com">1353518817.9041492.1520364579994@mail.yahoo.com</a>><br></div><div dir="ltr">Content-Type: text/plain; charset="utf-8"<br></div><div dir="ltr"><br></div><div dir="ltr">Thanks Dr Thomas BrummeAs suggested,when i changed occuptaions = 'fixed' to 'smearning' <br></div><div dir="ltr">it gives following error<br></div><div dir="ltr">?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr">???? Error in routine iosys (1):<br></div><div dir="ltr">???? Berry Phase/electric fields only for insulators!<br></div><div dir="ltr">?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr"><br></div><div dir="ltr">&control<br></div><div dir="ltr">?? calculation = 'relax',<br></div><div dir="ltr">?? restart_mode = 'from_scratch',<br></div><div dir="ltr">?? pseudo_dir= '/home/sohail/pseudo',<br></div><div dir="ltr">?? outdir='./OUT',<br></div><div dir="ltr">?? prefix='PdS2bAAel02',<br></div><div dir="ltr">? lelfield = .true.,<br></div><div dir="ltr">? gdir = 3,<br></div><div dir="ltr">? etot_conv_thr = 1.0d-5,<br></div><div dir="ltr">? forc_conv_thr = 1.0d-4,<br></div><div dir="ltr">/<br></div><div dir="ltr">&system<br></div><div dir="ltr">? ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0,<br></div><div dir="ltr">? nat = 6, ntyp = 2,<br></div><div dir="ltr">? ecutwfc = 80,<br></div><div dir="ltr">? ecutrho = 400,<br></div><div dir="ltr">? nbnd = 40,<br></div><div dir="ltr">? occupations = 'smearing',smearing = 'gaussian', degauss = 0.001,<br></div><div dir="ltr">/<br></div><div dir="ltr">?&electrons<br></div><div dir="ltr">? mixing_beta = 0.3,<br></div><div dir="ltr">? conv_thr = 1.0d-9,<br></div><div dir="ltr">? electron_maxstep = 900,<br></div><div dir="ltr">efield_cart(1) = 0.0d0,<br></div><div dir="ltr">efield_cart(2) = 0.0d0,<br></div><div dir="ltr">efield_cart(3) = 0.0054d0,<br></div><div dir="ltr">/<br></div><div dir="ltr">&ions<br></div><div dir="ltr">ion_dynamics = 'bfgs',<br></div><div dir="ltr">/<br></div><div dir="ltr">ATOMIC_SPECIES<br></div><div dir="ltr">Pd? 106.42? Pd.pbe-mt_fhi.UPF<br></div><div dir="ltr">S??? 32.06? S.pbe-mt_fhi.UPF<br></div><div dir="ltr">ATOMIC_POSITIONS? angstrom<br></div><div dir="ltr">Pd??? 0.00000000??? 0.00000000??? 0.00000000<br></div><div dir="ltr">S???? 1.76627922??? 1.01975766??? 1.28191684<br></div><div dir="ltr">S???? 1.76627922?? -1.01975766?? -1.28191684<br></div><div dir="ltr">Pd??? 0.00000000??? 0.00000000??? 6.60000000<br></div><div dir="ltr">S???? 1.76627922??? 1.01975766??? 7.88191684<br></div><div dir="ltr">S???? 1.76627922?? -1.01975766??? 5.31808316<br></div><div dir="ltr">K_POINTS AUTOMATIC<br></div><div dir="ltr">12 12? 4? 0? 0? 0<br></div><div dir="ltr">?<br></div><div dir="ltr"> <br></div><div dir="ltr"><br></div><div dir="ltr"> On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme <<a ymailto="mailto:thomas.brumme@uni-leipzig.de" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>> wrote:<br></div><div dir="ltr"> <br></div><div dir="ltr"><br></div><div dir="ltr"> Dear Sohail,<br></div><div dir="ltr"><br></div><div dir="ltr">bilayer PdS2 becomes metallic and thus you need to change from? <br></div><div dir="ltr">occupations='fixed' to 'smearing'...<br></div><div dir="ltr">See also:<br></div><div dir="ltr"><br></div><div dir="ltr"><a href="http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full" target="_blank">http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full</a><br></div><div dir="ltr"><br></div><div dir="ltr">Regards<br></div><div dir="ltr"><br></div><div dir="ltr">Thomas Brumme<br></div><div dir="ltr"><br></div><div dir="ltr">Zitat von Sohail Ahmad <<a ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>>:<br></div><div dir="ltr"><br></div><div dir="ltr">> I wish to apply electric field in Z direction to bilayers but it? <br></div><div dir="ltr">> didnot get converge aven after 5 days....while in case of monolayer? <br></div><div dir="ltr">> its fine...<br></div><div dir="ltr">> Please rectify the mistakes in the following? <br></div><div dir="ltr">> input----------------------------------------------------------------------------------------------<br></div><div dir="ltr">> &control<br></div><div dir="ltr">> ?? calculation = 'relax',<br></div><div dir="ltr">> ?? restart_mode = 'from_scratch',<br></div><div dir="ltr">> ?? pseudo_dir= '/home/sohail/pseudo',<br></div><div dir="ltr">> ?? outdir='./OUT',<br></div><div dir="ltr">> ?? prefix='PdS2bAAel04',<br></div><div dir="ltr">> ? lelfield = .true.,<br></div><div dir="ltr">> ? gdir = 3,<br></div><div dir="ltr">> ? etot_conv_thr = 1.0d-5,<br></div><div dir="ltr">> ? forc_conv_thr = 1.0d-4,<br></div><div dir="ltr">> /<br></div><div dir="ltr">> &system<br></div><div dir="ltr">> ? ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC =? <br></div><div dir="ltr">> 0.0, cosBC = 0.0,<br></div><div dir="ltr">> ? nat = 6, ntyp = 2,<br></div><div dir="ltr">> ? ecutwfc = 80,<br></div><div dir="ltr">> ? ecutrho = 400,<br></div><div dir="ltr">> ? nbnd = 40,<br></div><div dir="ltr">> ? occupations = 'fixed',<br></div><div dir="ltr">> /<br></div><div dir="ltr">> ?&electrons<br></div><div dir="ltr">> ? mixing_beta = 0.3,<br></div><div dir="ltr">> ? conv_thr = 1.0d-9,<br></div><div dir="ltr">> ? electron_maxstep = 900,<br></div><div dir="ltr">> efield_cart(1) = 0.0d0,<br></div><div dir="ltr">> efield_cart(2) = 0.0d0,<br></div><div dir="ltr">> efield_cart(3) = 0.0108d0,<br></div><div dir="ltr">> /<br></div><div dir="ltr">> &ions<br></div><div dir="ltr">> ion_dynamics = 'bfgs',<br></div><div dir="ltr">> /<br></div><div dir="ltr">> ATOMIC_SPECIES<br></div><div dir="ltr">> Pd? 106.42? Pd.pbe-mt_fhi.UPF<br></div><div dir="ltr">> S??? 32.06? S.pbe-mt_fhi.UPF<br></div><div dir="ltr">> ATOMIC_POSITIONS? angstrom<br></div><div dir="ltr">> Pd??? 0.00000000??? 0.00000000??? 0.00000000<br></div><div dir="ltr">> S???? 1.76627922??? 1.01975766??? 1.28191684<br></div><div dir="ltr">> S???? 1.76627922?? -1.01975766?? -1.28191684<br></div><div dir="ltr">> Pd??? 0.00000000??? 0.00000000??? 6.60000000<br></div><div dir="ltr">> S???? 1.76627922??? 1.01975766??? 7.88191684<br></div><div dir="ltr">> S???? 1.76627922?? -1.01975766??? 5.31808316<br></div><div dir="ltr">> K_POINTS AUTOMATIC<br></div><div dir="ltr">> 16 16? 4? 0? 0? 0<br></div><div dir="ltr">> ?---------------------------------------------------------------------<br></div><div dir="ltr">> Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha,? <br></div><div dir="ltr">> Saudi? <br></div><div dir="ltr">> Arabia--------------------------------------------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">-- <br></div><div dir="ltr">Dr. rer. nat. Thomas Brumme<br></div><div dir="ltr">Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry<br></div><div dir="ltr">Leipzig University<br></div><div dir="ltr">Phillipp-Rosenthal-Strasse 31<br></div><div dir="ltr">04103 Leipzig<br></div><div dir="ltr"><br></div><div dir="ltr">Tel:? +49 (0)341 97 36456<br></div><div dir="ltr"><br></div><div dir="ltr">email: <a ymailto="mailto:thomas.brumme@uni-leipzig.de" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"> <br></div><div dir="ltr">-------------- next part --------------<br></div><div dir="ltr">An HTML attachment was scrubbed...<br></div><div dir="ltr">URL: <<a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20180306/3f568cf1/attachment-0001.html" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20180306/3f568cf1/attachment-0001.html</a>><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Message: 4<br></div><div dir="ltr">Date: Tue, 06 Mar 2018 20:49:42 +0100<br></div><div dir="ltr">From: "Dr. Thomas Brumme" <<a ymailto="mailto:thomas.brumme@uni-leipzig.de" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>><br></div><div dir="ltr">To: Sohail Ahmad <<a ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>><br></div><div dir="ltr">Cc: <a ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br></div><div dir="ltr">Subject: Re: [QE-users] convergence problem<br></div><div dir="ltr">Message-ID:<br></div><div dir="ltr"> <<a ymailto="mailto:20180306204942.Horde.qKGylCpUxoI_-5jKVmNMRUe@mail.uni-leipzig.de" href="mailto:20180306204942.Horde.qKGylCpUxoI_-5jKVmNMRUe@mail.uni-leipzig.de">20180306204942.Horde.qKGylCpUxoI_-5jKVmNMRUe@mail.uni-leipzig.de</a>><br></div><div dir="ltr">Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br></div><div dir="ltr"><br></div><div dir="ltr">Well, the error says what's the problem... You can't use the option <br></div><div dir="ltr">lefield for<br></div><div dir="ltr">a metallic system. Depending on what you want to investigate you can try with<br></div><div dir="ltr">the sawtooth approach using tefield/dipfield.<br></div><div dir="ltr"><br></div><div dir="ltr">Regards<br></div><div dir="ltr"><br></div><div dir="ltr">Thomas<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Zitat von Sohail Ahmad <<a ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>>:<br></div><div dir="ltr"><br></div><div dir="ltr">> Thanks Dr Thomas BrummeAs suggested,when i changed occuptaions = <br></div><div dir="ltr">> 'fixed' to 'smearning'<br></div><div dir="ltr">> it gives following error<br></div><div dir="ltr">> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr">> Error in routine iosys (1):<br></div><div dir="ltr">> Berry Phase/electric fields only for insulators!<br></div><div dir="ltr">> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr">><br></div><div dir="ltr">> &control<br></div><div dir="ltr">> calculation = 'relax',<br></div><div dir="ltr">> restart_mode = 'from_scratch',<br></div><div dir="ltr">> pseudo_dir= '/home/sohail/pseudo',<br></div><div dir="ltr">> outdir='./OUT',<br></div><div dir="ltr">> prefix='PdS2bAAel02',<br></div><div dir="ltr">> lelfield = .true.,<br></div><div dir="ltr">> gdir = 3,<br></div><div dir="ltr">> etot_conv_thr = 1.0d-5,<br></div><div dir="ltr">> forc_conv_thr = 1.0d-4,<br></div><div dir="ltr">> /<br></div><div dir="ltr">> &system<br></div><div dir="ltr">> ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC <br></div><div dir="ltr">> = 0.0, cosBC = 0.0,<br></div><div dir="ltr">> nat = 6, ntyp = 2,<br></div><div dir="ltr">> ecutwfc = 80,<br></div><div dir="ltr">> ecutrho = 400,<br></div><div dir="ltr">> nbnd = 40,<br></div><div dir="ltr">> occupations = 'smearing',smearing = 'gaussian', degauss = 0.001,<br></div><div dir="ltr">> /<br></div><div dir="ltr">> &electrons<br></div><div dir="ltr">> mixing_beta = 0.3,<br></div><div dir="ltr">> conv_thr = 1.0d-9,<br></div><div dir="ltr">> electron_maxstep = 900,<br></div><div dir="ltr">> efield_cart(1) = 0.0d0,<br></div><div dir="ltr">> efield_cart(2) = 0.0d0,<br></div><div dir="ltr">> efield_cart(3) = 0.0054d0,<br></div><div dir="ltr">> /<br></div><div dir="ltr">> &ions<br></div><div dir="ltr">> ion_dynamics = 'bfgs',<br></div><div dir="ltr">> /<br></div><div dir="ltr">> ATOMIC_SPECIES<br></div><div dir="ltr">> Pd 106.42 Pd.pbe-mt_fhi.UPF<br></div><div dir="ltr">> S 32.06 S.pbe-mt_fhi.UPF<br></div><div dir="ltr">> ATOMIC_POSITIONS angstrom<br></div><div dir="ltr">> Pd 0.00000000 <br></div><div dir="ltr">> 0.00000000 0.00000000<br></div><div dir="ltr">> S 1.76627922 <br></div><div dir="ltr">> 1.01975766 1.28191684<br></div><div dir="ltr">> S 1.76627922 <br></div><div dir="ltr">> -1.01975766 -1.28191684<br></div><div dir="ltr">> Pd 0.00000000 <br></div><div dir="ltr">> 0.00000000 6.60000000<br></div><div dir="ltr">> S 1.76627922 <br></div><div dir="ltr">> 1.01975766 7.88191684<br></div><div dir="ltr">> S 1.76627922 <br></div><div dir="ltr">> -1.01975766 5.31808316<br></div><div dir="ltr">> K_POINTS AUTOMATIC<br></div><div dir="ltr">> 12 12 4 0 0 0<br></div><div dir="ltr">> <br></div><div dir="ltr">><br></div><div dir="ltr">><br></div><div dir="ltr">> On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme <br></div><div dir="ltr">> <<a ymailto="mailto:thomas.brumme@uni-leipzig.de" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>> wrote:<br></div><div dir="ltr">><br></div><div dir="ltr">><br></div><div dir="ltr">> Dear Sohail,<br></div><div dir="ltr">><br></div><div dir="ltr">> bilayer PdS2 becomes metallic and thus you need to change from <br></div><div dir="ltr">> occupations='fixed' to 'smearing'...<br></div><div dir="ltr">> See also:<br></div><div dir="ltr">><br></div><div dir="ltr">> <a href="http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full" target="_blank">http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full</a><br></div><div dir="ltr">><br></div><div dir="ltr">> Regards<br></div><div dir="ltr">><br></div><div dir="ltr">> Thomas Brumme<br></div><div dir="ltr">><br></div><div dir="ltr">> Zitat von Sohail Ahmad <<a ymailto="mailto:sohailphysics@yahoo.co.in" href="mailto:sohailphysics@yahoo.co.in">sohailphysics@yahoo.co.in</a>>:<br></div><div dir="ltr">><br></div><div dir="ltr">>> I wish to apply electric field in Z direction to bilayers but it <br></div><div dir="ltr">>> didnot get converge aven after 5 days....while in case of monolayer <br></div><div dir="ltr">>> its fine...<br></div><div dir="ltr">>> Please rectify the mistakes in the following <br></div><div dir="ltr">>> input----------------------------------------------------------------------------------------------<br></div><div dir="ltr">>> &control<br></div><div dir="ltr">>> calculation = 'relax',<br></div><div dir="ltr">>> restart_mode = 'from_scratch',<br></div><div dir="ltr">>> pseudo_dir= '/home/sohail/pseudo',<br></div><div dir="ltr">>> outdir='./OUT',<br></div><div dir="ltr">>> prefix='PdS2bAAel04',<br></div><div dir="ltr">>> lelfield = .true.,<br></div><div dir="ltr">>> gdir = 3,<br></div><div dir="ltr">>> etot_conv_thr = 1.0d-5,<br></div><div dir="ltr">>> forc_conv_thr = 1.0d-4,<br></div><div dir="ltr">>> /<br></div><div dir="ltr">>> &system<br></div><div dir="ltr">>> ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = <br></div><div dir="ltr">>> 0.0, cosBC = 0.0,<br></div><div dir="ltr">>> nat = 6, ntyp = 2,<br></div><div dir="ltr">>> ecutwfc = 80,<br></div><div dir="ltr">>> ecutrho = 400,<br></div><div dir="ltr">>> nbnd = 40,<br></div><div dir="ltr">>> occupations = 'fixed',<br></div><div dir="ltr">>> /<br></div><div dir="ltr">>> &electrons<br></div><div dir="ltr">>> mixing_beta = 0.3,<br></div><div dir="ltr">>> conv_thr = 1.0d-9,<br></div><div dir="ltr">>> electron_maxstep = 900,<br></div><div dir="ltr">>> efield_cart(1) = 0.0d0,<br></div><div dir="ltr">>> efield_cart(2) = 0.0d0,<br></div><div dir="ltr">>> efield_cart(3) = 0.0108d0,<br></div><div dir="ltr">>> /<br></div><div dir="ltr">>> &ions<br></div><div dir="ltr">>> ion_dynamics = 'bfgs',<br></div><div dir="ltr">>> /<br></div><div dir="ltr">>> ATOMIC_SPECIES<br></div><div dir="ltr">>> Pd 106.42 Pd.pbe-mt_fhi.UPF<br></div><div dir="ltr">>> S 32.06 S.pbe-mt_fhi.UPF<br></div><div dir="ltr">>> ATOMIC_POSITIONS angstrom<br></div><div dir="ltr">>> Pd 0.00000000 <br></div><div dir="ltr">>> 0.00000000 0.00000000<br></div><div dir="ltr">>> S 1.76627922 <br></div><div dir="ltr">>> 1.01975766 1.28191684<br></div><div dir="ltr">>> S 1.76627922 <br></div><div dir="ltr">>> -1.01975766 -1.28191684<br></div><div dir="ltr">>> Pd 0.00000000 <br></div><div dir="ltr">>> 0.00000000 6.60000000<br></div><div dir="ltr">>> S 1.76627922 <br></div><div dir="ltr">>> 1.01975766 7.88191684<br></div><div dir="ltr">>> S 1.76627922 <br></div><div dir="ltr">>> -1.01975766 5.31808316<br></div><div dir="ltr">>> K_POINTS AUTOMATIC<br></div><div dir="ltr">>> 16 16 4 0 0 0<br></div><div dir="ltr">>> ---------------------------------------------------------------------<br></div><div dir="ltr">>> Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, <br></div><div dir="ltr">>> Saudi <br></div><div dir="ltr">>> Arabia--------------------------------------------------------------------<br></div><div dir="ltr">><br></div><div dir="ltr">> --<br></div><div dir="ltr">> Dr. rer. nat. Thomas Brumme<br></div><div dir="ltr">> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry<br></div><div dir="ltr">> Leipzig University<br></div><div dir="ltr">> Phillipp-Rosenthal-Strasse 31<br></div><div dir="ltr">> 04103 Leipzig<br></div><div dir="ltr">><br></div><div dir="ltr">> Tel: +49 (0)341 97 36456<br></div><div dir="ltr">><br></div><div dir="ltr">> email: <a ymailto="mailto:thomas.brumme@uni-leipzig.de" href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">Subject: Digest Footer<br></div><div dir="ltr"><br></div><div dir="ltr">_______________________________________________<br></div><div dir="ltr">users mailing list<br></div><div dir="ltr"><a ymailto="mailto:users@lists.quantum-espresso.org" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br></div><div dir="ltr"><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br></div><div dir="ltr"><br></div><div dir="ltr">------------------------------<br></div><div dir="ltr"><br></div><div dir="ltr">End of users Digest, Vol 128, Issue 6<br></div><div dir="ltr">*************************************<br></div> </div> </blockquote></div>