[QE-users] problem computing cholesky
BARRETEAU Cyrille
cyrille.barreteau at cea.fr
Thu Jul 5 18:40:25 CEST 2018
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.barreteau at cea.fr
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
========================
________________________________
De : users [users-bounces at lists.quantum-espresso.org] de la part de Christoph Wolf [wolf.christoph at 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
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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<mailto:mcbennet at ncsu.edu>>
To: users at lists.quantum-espresso.org<mailto: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<mailto:CALqS3J1KRo8y_rmm2qZjke1P5f_7PK%2BLPTNv65YqUQHR3sT4uw at mail.gmail.com>>
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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<mailto: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<mailto:rajnano2012 at gmail.com>>
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] Shifting of Fermi level by applying bi-axial
strain
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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<mailto:cyrille.barreteau at cea.fr>>
To: "users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>"
<users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Subject: [QE-users] problem computing cholesky
Message-ID:
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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<mailto: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<mailto:p.giannozzi at gmail.com>>
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org<mailto: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<mailto:CAPMgbCvZAreRhqgx%2Bf9uA4xVZR81vt_ett57T%2Bt7umXTym0oSw at mail.gmail.com>>
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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<mailto: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<mailto: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<mailto:p.giannozzi at gmail.com>>
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Subject: Re: [QE-users] problem computing cholesky
Message-ID:
<CAPMgbCvU=hpQdKNx49gwEDvY6J8jXJxUCHCdn7j6Rx73gkoXJQ at mail.gmail.com<mailto: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<mailto: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<mailto:cyrille.barreteau at cea.fr>
Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
========================
_______________________________________________
users mailing list
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--
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<mailto:z.torbatian at gmail.com>>
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] wfck2r.x
Message-ID:
<CACCS8wC-V3=OzvMK+Gz6mQwv67Q0bOJcpX_DL2vcSy7gFHy5Zw at mail.gmail.com<mailto:OzvMK%2BGz6mQwv67Q0bOJcpX_DL2vcSy7gFHy5Zw at mail.gmail.com>>
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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<mailto:jibiaoli at foxmail.com>>
To: "=?ISO-8859-1?B?dXNlcnM=?=" <users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>>
Subject: [QE-users] Error in routine postproc (17) :reading inputpp
namelist
Message-ID: <tencent_DC8864B1156DF63A14FACB86794FF9BFCE05 at qq.com<mailto: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<mailto:rajnano2012 at gmail.com>>
To: users at lists.quantum-espresso.org<mailto: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<mailto:CAOsEhO_Nvtp1eEHwKFhoC_qR1Y--nE3DcvyqK624tCb58wAO9w at mail.gmail.com>>
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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<mailto: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
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--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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