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> wrote: > Send users mailing list submissions to > 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 > > You can reach the person managing the list at > 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> > To: users@lists.quantum-espresso.org > Subject: [QE-users] Behaviour of total force in vc-relax > Message-ID: > <CALqS3J1KRo8y_rmm2qZjke1P5f_7PK+LPTNv65YqUQHR3sT4uw@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 > -------------- 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> > To: users@lists.quantum-espresso.org > Subject: [QE-users] Shifting of Fermi level by applying bi-axial > strain > Message-ID: > <CAOsEhO9SyJRGUGfLhG+ZKrb31dhk4J91MPWN0hQmABSS07A1R > a...@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> > To: "users@lists.quantum-espresso.org" > <users@lists.quantum-espresso.org> > Subject: [QE-users] problem computing cholesky > Message-ID: > <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 > 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> > To: Quantum Espresso users Forum <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> > 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 > > > 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 > > 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> > To: Quantum Espresso users Forum <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] problem computing cholesky > Message-ID: > <CAPMgbCvU=hpQdKNx49gwEDvY6J8jXJxUCHCdn7j6Rx73gkoXJQ@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> > 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 > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > ======================== > > _______________________________________________ > users mailing list > 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> > To: users@lists.quantum-espresso.org > Subject: [QE-users] wfck2r.x > Message-ID: > <CACCS8wC-V3=OzvMK+Gz6mQwv67Q0bOJcpX_ > 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> > To: "=?ISO-8859-1?B?dXNlcnM=?=" <users@lists.quantum-espresso.org> > Subject: [QE-users] Error in routine postproc (17) :reading inputpp > namelist > Message-ID: <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> > To: users@lists.quantum-espresso.org > Subject: Re: [QE-users] Shifting of Fermi level by applying bi-axial > strain > Message-ID: > <CAOsEhO_Nvtp1eEHwKFhoC_qR1Y--nE3DcvyqK624tCb58wAO9w@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> > 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 > 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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