[QE-users] problem computing cholesky
Christoph Wolf
wolf.christoph at qns.science
Thu Jul 5 14:13:37 CEST 2018
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-request at lists.quantum-espresso.org>
wrote:
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> 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 <mcbennet at ncsu.edu>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Behaviour of total force in vc-relax
> Message-ID:
> <CALqS3J1KRo8y_rmm2qZjke1P5f_7PK+LPTNv65YqUQHR3sT4uw at 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
> mcbennet at ncsu.edu
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> ------------------------------
>
> Message: 2
> Date: Thu, 5 Jul 2018 11:47:40 +0530
> From: Rajneesh Chaurasiya <rajnano2012 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Shifting of Fermi level by applying bi-axial
> strain
> Message-ID:
> <CAOsEhO9SyJRGUGfLhG+ZKrb31dhk4J91MPWN0hQmABSS07A1R
> A at 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
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> ------------------------------
>
> Message: 3
> Date: Thu, 5 Jul 2018 07:00:01 +0000
> From: BARRETEAU Cyrille <cyrille.barreteau at cea.fr>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] problem computing cholesky
> Message-ID:
> <6E80B49CBC3D9F4694B510228B88EE3C294B1339 at 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.barreteau at cea.fr
> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
> ========================
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> ------------------------------
>
> Message: 4
> Date: Thu, 5 Jul 2018 09:28:04 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Shifting of Fermi level by applying bi-axial
> strain
> Message-ID:
> <CAPMgbCvZAreRhqgx+f9uA4xVZR81vt_ett57T+
> t7umXTym0oSw at 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 <rajnano2012 at 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 at 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
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> ------------------------------
>
> Message: 5
> Date: Thu, 5 Jul 2018 09:31:54 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] problem computing cholesky
> Message-ID:
> <CAPMgbCvU=hpQdKNx49gwEDvY6J8jXJxUCHCdn7j6Rx73gkoXJQ at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Thu, Jul 5, 2018 at 9:00 AM, BARRETEAU Cyrille <
> cyrille.barreteau at 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.barreteau at cea.fr
> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
> ========================
>
> _______________________________________________
> users mailing list
> users at 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
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> ------------------------------
>
> Message: 6
> Date: Thu, 5 Jul 2018 12:13:35 +0430
> From: Zahra Torbatian <z.torbatian at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] wfck2r.x
> Message-ID:
> <CACCS8wC-V3=OzvMK+Gz6mQwv67Q0bOJcpX_
> DL2vcSy7gFHy5Zw at 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
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> ------------------------------
>
> Message: 7
> Date: Thu, 5 Jul 2018 17:09:28 +0800
> From: "=?ISO-8859-1?B?amliaWFvbGk=?=" <jibiaoli at foxmail.com>
> To: "=?ISO-8859-1?B?dXNlcnM=?=" <users at lists.quantum-espresso.org>
> Subject: [QE-users] Error in routine postproc (17) :reading inputpp
> namelist
> Message-ID: <tencent_DC8864B1156DF63A14FACB86794FF9BFCE05 at 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 ,
> /
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> ------------------------------
>
> Message: 8
> Date: Thu, 5 Jul 2018 15:22:58 +0530
> From: Rajneesh Chaurasiya <rajnano2012 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Shifting of Fermi level by applying bi-axial
> strain
> Message-ID:
> <CAOsEhO_Nvtp1eEHwKFhoC_qR1Y--nE3DcvyqK624tCb58wAO9w at 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 <
> rajnano2012 at 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 --------------
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>
> Subject: Digest Footer
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
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> ------------------------------
>
> 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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