Thanks for the tip but in my case the problem occurs only in the non-scf calculation (with relativistic pseudo) starting from scf scalar relativistic charges. The scf runs smoothly.
Cyrille ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile) email: cyrille.barret...@cea.fr Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________ De : users [users-boun...@lists.quantum-espresso.org] de la part de Christoph Wolf [wolf.christoph@qns.science] Envoyé : jeudi 5 juillet 2018 14:13 À : Quantum Espresso users Forum Objet : Re: [QE-users] problem computing cholesky I found that (for surface calculations) the cholesky problem occurs frequently when the slab is not relaxed. A "quick and dirty" solution is to first relax the slab a bit with very low convergence (something horribly low like 1e-3). Then re-run with proper 1e-12 or whatever works. Seems as if an unfortunate starting position can cause a lot of problems and 1-2% of change of position already helps. - mixing_beta~0.05 - diagonalization='cg' - mixing_mode='local-TF' are the other usual suspects. I think the problem occurs more often with NC pp than US/PAW but I have not systematically investigated that. HTH! Chris On Thu, Jul 5, 2018 at 7:00 PM, <users-requ...@lists.quantum-espresso.org<mailto:users-requ...@lists.quantum-espresso.org>> wrote: Send users mailing list submissions to users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> 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 users-requ...@lists.quantum-espresso.org<mailto:users-requ...@lists.quantum-espresso.org> You can reach the person managing the list at users-ow...@lists.quantum-espresso.org<mailto:users-ow...@lists.quantum-espresso.org> When replying, please edit your Subject line so it is more specific than "Re: Contents of users digest..." Today's Topics: 1. Behaviour of total force in vc-relax (Chandler Bennett) 2. Shifting of Fermi level by applying bi-axial strain (Rajneesh Chaurasiya) 3. problem computing cholesky (BARRETEAU Cyrille) 4. Re: Shifting of Fermi level by applying bi-axial strain (Paolo Giannozzi) 5. Re: problem computing cholesky (Paolo Giannozzi) 6. wfck2r.x (Zahra Torbatian) 7. Error in routine postproc (17) :reading inputpp namelist (=?ISO-8859-1?B?amliaWFvbGk=?=) 8. Re: Shifting of Fermi level by applying bi-axial strain (Rajneesh Chaurasiya) ---------------------------------------------------------------------- Message: 1 Date: Wed, 4 Jul 2018 13:05:11 -0400 From: Chandler Bennett <mcben...@ncsu.edu<mailto:mcben...@ncsu.edu>> To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: [QE-users] Behaviour of total force in vc-relax Message-ID: <calqs3j1kro8y_rmm2qzjke1p5f_7pk+lptnv65yquqhr3st...@mail.gmail.com<mailto:calqs3j1kro8y_rmm2qzjke1p5f_7pk%2blptnv65yquqhr3st...@mail.gmail.com>> Content-Type: text/plain; charset="utf-8" Hi, I am seeing something that seems bizarre in a vc-relax calculation (celldofree='shape') using pw.x. Notice below where I show the total force and the pressure at each ionic step of the calculation. Notice that at step 14 or so that things seem nearly converged, then suddenly after this point the magnitude of the pressure begins to drop significantly and the total force begins to increase significantly. Furthermore, the value of the pressure that the calculation converges to at the end is *larger* than a similar calculation that runs with a *smaller* cell volume (everything else being equal). Also, for my runs, I have set tprnfor = .true. in my inputs. Are there any ideas for what is going on here? Total force = 0.059366 Total SCF correction = 0.005464 P= -210.32 Total force = 0.048261 Total SCF correction = 0.001504 P= -199.54 Total force = 0.034713 Total SCF correction = 0.000255 P= -198.63 Total force = 0.010340 Total SCF correction = 0.003548 P= -184.73 Total force = 0.009330 Total SCF correction = 0.000324 P= -184.72 Total force = 0.012479 Total SCF correction = 0.000263 P= -180.49 Total force = 0.010120 Total SCF correction = 0.000219 P= -188.10 Total force = 0.006841 Total SCF correction = 0.000685 P= -180.12 Total force = 0.005409 Total SCF correction = 0.000239 P= -182.81 Total force = 0.005971 Total SCF correction = 0.000538 P= -186.34 Total force = 0.006673 Total SCF correction = 0.000362 P= -184.00 Total force = 0.007914 Total SCF correction = 0.000232 P= -182.99 Total force = 0.007067 Total SCF correction = 0.000336 P= -183.27 Total force = 0.006471 Total SCF correction = 0.000278 P= -184.99 Total force = 0.006406 Total SCF correction = 0.000353 P= -183.72 Total force = 0.006868 Total SCF correction = 0.000148 P= -179.99 Total force = 0.009121 Total SCF correction = 0.000065 P= -181.85 Total force = 0.013930 Total SCF correction = 0.000400 P= -179.27 Total force = 0.020806 Total SCF correction = 0.000083 P= -174.72 Total force = 0.031915 Total SCF correction = 0.000436 P= -168.26 Total force = 0.049062 Total SCF correction = 0.000428 P= -155.56 Total force = 0.066521 Total SCF correction = 0.001433 P= -151.59 Total force = 0.081470 Total SCF correction = 0.001180 P= -134.90 Total force = 0.095677 Total SCF correction = 0.000684 P= -118.44 Total force = 0.110083 Total SCF correction = 0.000396 P= -101.84 Total force = 0.122165 Total SCF correction = 0.000185 P= -81.63 Total force = 0.132184 Total SCF correction = 0.000570 P= -70.81 Total force = 0.138722 Total SCF correction = 0.002340 P= -71.37 Total force = 0.143747 Total SCF correction = 0.000204 P= -34.73 Total force = 0.144336 Total SCF correction = 0.000270 P= -33.23 Total force = 0.137834 Total SCF correction = 0.003343 P= -37.95 Total force = 0.126686 Total SCF correction = 0.000727 P= -27.07 Total force = 0.108605 Total SCF correction = 0.000495 P= -11.16 -- Chandler Bennett NCSU Department of Physics Partners III Rm 120D Cell: (919) 291-6597 mcben...@ncsu.edu<mailto:mcben...@ncsu.edu> -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180704/1230ea39/attachment-0001.html> ------------------------------ Message: 2 Date: Thu, 5 Jul 2018 11:47:40 +0530 From: Rajneesh Chaurasiya <rajnano2...@gmail.com<mailto:rajnano2...@gmail.com>> To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: [QE-users] Shifting of Fermi level by applying bi-axial strain Message-ID: <caoseho9syjrgugflhg+zkrb31dhk4j91mpwn0hqmabss07a...@mail.gmail.com<mailto:caoseho9syjrgugflhg%2bzkrb31dhk4j91mpwn0hqmabss07a...@mail.gmail.com>> Content-Type: text/plain; charset="utf-8" Dear All, I have computed the electronic band structure under the compression and tensile strain. Change in the conduction band minima and valance band maxima are slightly shifted with strain which i have also verified from the WIEN2K but when i add or subtract the Fermi energy, then i observed in some cases, Fermi level close to conduction and some cases the Fermi energy close to valance band. since by applying the strain the types of semiconductor behavior (n type or p type) does not change. then why the Fermi level is shifted close to valance band maxima or conduction band minima. such types of behavior are not observed in the WIEN2k. why the Fermi level is shifted according to strain? -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180705/ef8cc569/attachment-0001.html> ------------------------------ Message: 3 Date: Thu, 5 Jul 2018 07:00:01 +0000 From: BARRETEAU Cyrille <cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>> To: "users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>" <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> Subject: [QE-users] problem computing cholesky Message-ID: <6e80b49cbc3d9f4694b510228b88ee3c294b1...@e-exdage-a1.extra.cea.fr<mailto:6e80b49cbc3d9f4694b510228b88ee3c294b1...@e-exdage-a1.extra.cea.fr>> Content-Type: text/plain; charset="iso-8859-1" Dear QE users & developers I am facing a a problem when trying to perform magneto-crrystalline anisotropy calculation using the Force-Theorem implementation of QE (as explained in the Force Theorem example). I first perform the scf calculation (scalar relativistic pseudo) that runs smoothly. The problem arises in the nscf calculation (relativistic pseudo) starting from the previous scf scalar relativistic charge-density.dat. The calculation very often fails due to problem in computing cholesky. This occurs in a rather erratic way depending on tiny changes in the input parameters or even on the number of nodes on the which the calculation is performed. I have tried changing the diagonalization technique (cg or david), increasing the diago_thr_init, other relativistic pseudo etc...But I could not find a reliable solution that systematically solves the problem. I have another question related to the restarting nscf from previous scf scalar relativistic. In the new version of qe (6.2.1) I got a warning message: "some spin components not found". Should I worry about this message? Thanks Cyrille ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile) email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180705/e66d41ae/attachment-0001.html> ------------------------------ Message: 4 Date: Thu, 5 Jul 2018 09:28:04 +0200 From: Paolo Giannozzi <p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>> To: Quantum Espresso users Forum <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> Subject: Re: [QE-users] Shifting of Fermi level by applying bi-axial strain Message-ID: <capmgbcvzarerhqgx+f9ua4xvzr81vt_ett57t+t7umxtym0...@mail.gmail.com<mailto:capmgbcvzarerhqgx%2bf9ua4xvzr81vt_ett57t%2bt7umxtym0...@mail.gmail.com>> Content-Type: text/plain; charset="utf-8" I am not sure I understand your problem and don't know whether the following is relevant: in a semiconductor, the Fermi energy may be anywhere between the top of the valence band (plus a few time the broadening) and the bottom of the conduction band (minus a few times the broadening). The algorithm that locates the Fermi energy knows nothing about the middle of the gap. Paolo On Thu, Jul 5, 2018 at 8:17 AM, Rajneesh Chaurasiya <rajnano2...@gmail.com<mailto:rajnano2...@gmail.com>> wrote: > Dear All, > > I have computed the electronic band structure under the compression and > tensile strain. Change in the conduction band minima and valance band > maxima are slightly shifted with strain which i have also verified from the > WIEN2K but when i add or subtract the Fermi energy, then i observed in some > cases, Fermi level close to conduction and some cases the Fermi energy > close to valance band. since by applying the strain the types of > semiconductor behavior (n type or p type) does not change. then why the > Fermi level is shifted close to valance band maxima or conduction band > minima. such types of behavior are not observed in the WIEN2k. why the > Fermi level is shifted according to strain? > > -- > Thanks & Regards > Rajneesh Chaurasiya > Research Scholar > IIT Jodhpur, India > Mob. No. +91-9584499697 > +91-7610950803 > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180705/8ecf6971/attachment-0001.html> ------------------------------ Message: 5 Date: Thu, 5 Jul 2018 09:31:54 +0200 From: Paolo Giannozzi <p.gianno...@gmail.com<mailto:p.gianno...@gmail.com>> To: Quantum Espresso users Forum <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> Subject: Re: [QE-users] problem computing cholesky Message-ID: <CAPMgbCvU=hpqdknx49gwedvy6j8jxjxuchcdn7j6rx73gko...@mail.gmail.com<mailto:hpqdknx49gwedvy6j8jxjxuchcdn7j6rx73gko...@mail.gmail.com>> Content-Type: text/plain; charset="utf-8" On Thu, Jul 5, 2018 at 9:00 AM, BARRETEAU Cyrille <cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr>> wrote: > > I have another question related to the restarting nscf from previous scf > scalar relativistic. > In the new version of qe (6.2.1) I got a warning message: "some spin > components not found". > Should I worry about this message? > no, it is the expected behavior: a warning is issued because you are reading LSDA data in a noncolinear calculation. The Cholesky problem is old and well known. Practical solutions are unfortunately less well known... Paolo Thanks Cyrille ======================== *Cyrille Barreteau* CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile) email: cyrille.barret...@cea.fr<mailto:cyrille.barret...@cea.fr> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== _______________________________________________ users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180705/922e2ee8/attachment-0001.html> ------------------------------ Message: 6 Date: Thu, 5 Jul 2018 12:13:35 +0430 From: Zahra Torbatian <z.torbat...@gmail.com<mailto:z.torbat...@gmail.com>> To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: [QE-users] wfck2r.x Message-ID: <CACCS8wC-V3=ozvmk+gz6mqwv67q0bojcpx_dl2vcsy7gfhy...@mail.gmail.com<mailto:ozvmk%2bgz6mqwv67q0bojcpx_dl2vcsy7gfhy...@mail.gmail.com>> Content-Type: text/plain; charset="utf-8" Dear all, How can I use wfck2r.x? Does it need any input file I have not found any sample input for wfck2r.x. Thanks in advance Zahra IPM, Tehran, Iran -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180705/d001733d/attachment-0001.html> ------------------------------ Message: 7 Date: Thu, 5 Jul 2018 17:09:28 +0800 From: "=?ISO-8859-1?B?amliaWFvbGk=?=" <jibia...@foxmail.com<mailto:jibia...@foxmail.com>> To: "=?ISO-8859-1?B?dXNlcnM=?=" <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> Subject: [QE-users] Error in routine postproc (17) :reading inputpp namelist Message-ID: <tencent_dc8864b1156df63a14facb86794ff9bfc...@qq.com<mailto:tencent_dc8864b1156df63a14facb86794ff9bfc...@qq.com>> Content-Type: text/plain; charset="iso-8859-1" Hi, All I encountered the error below when performing calcualtions using pp.x. Any idea to resolve this issue? Program POST-PROC v.5.1rc1 starts on 5Jul2018 at 15:54:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine postproc (17): reading inputpp namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. Best Jibiao Li Yangtze Normal University, China &inputpp prefix = 'ads' , outdir = './' , filplot = 'deep_sy_vert' , plot_num = 7, kpoint(1) = 14, kband(1) = 4, lsign = .true. , / &PLOT nfile = 1 , filepp(1) = 'deep_sy_vert', weight(1) = 1.0, fileout = 'deep_sy_vert.xsf' , iflag = 2 , output_format = 3 , e1(1) = 1.732, e1(2) = 0, e1(3) = 0, e2(1) = 0, e2(2) = 0, e2(3) = 1.732, x0(1) = 0, x0(2) = 0, x0(3) = 0.95, nx = 90 , ny = 90 , / -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180705/66159b42/attachment-0001.html> ------------------------------ Message: 8 Date: Thu, 5 Jul 2018 15:22:58 +0530 From: Rajneesh Chaurasiya <rajnano2...@gmail.com<mailto:rajnano2...@gmail.com>> To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: Re: [QE-users] Shifting of Fermi level by applying bi-axial strain Message-ID: <caoseho_nvtp1eehwkfhoc_qr1y--ne3dcvyqk624tcb58wa...@mail.gmail.com<mailto:caoseho_nvtp1eehwkfhoc_qr1y--ne3dcvyqk624tcb58wa...@mail.gmail.com>> Content-Type: text/plain; charset="utf-8" Dear Paolo, My question is simple, why the Fermi level is shifted close to valance band or conduction band by shifting the Fermi energy in strained monolayers. In basic semiconductor, if the Fermi level is close to conduction band then its called n types semiconductor while if the Fermi level is close to the valance band is called p type semiconductor. In most the software like Wien2k Fermi level is located close to the valance band means all states are filled upto that level and also remain same by applying the strain. but in espresso, its switch to valance band maxima and conduction band minima by according to applied strain. i think, its not acceptable. please correct if i am wrong. On Thu, Jul 5, 2018 at 11:47 AM, Rajneesh Chaurasiya <rajnano2...@gmail.com<mailto:rajnano2...@gmail.com>> wrote: > Dear All, > > I have computed the electronic band structure under the compression and > tensile strain. Change in the conduction band minima and valance band > maxima are slightly shifted with strain which i have also verified from the > WIEN2K but when i add or subtract the Fermi energy, then i observed in some > cases, Fermi level close to conduction and some cases the Fermi energy > close to valance band. since by applying the strain the types of > semiconductor behavior (n type or p type) does not change. then why the > Fermi level is shifted close to valance band maxima or conduction band > minima. such types of behavior are not observed in the WIEN2k. why the > Fermi level is shifted according to strain? > > -- > Thanks & Regards > Rajneesh Chaurasiya > Research Scholar > IIT Jodhpur, India > Mob. No. +91-9584499697 > +91-7610950803 > -- Thanks & Regards Rajneesh Chaurasiya Research Scholar IIT Jodhpur, India Mob. No. +91-9584499697 +91-7610950803 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180705/b935bec1/attachment-0001.html> ------------------------------ Subject: Digest Footer _______________________________________________ users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users ------------------------------ End of users Digest, Vol 132, Issue 4 ************************************* -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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