<div dir="ltr"><div>Hi Priyanka</div><div><br></div><div>Your input file is correct. It works fine when I opened it in xcrysden. Are you able to open your input file in xcrysden? As you mentioned in your previous email that you are not able to open your output file in xcrysden so if you send your output file it will be easier to dig into the problem.</div><div><br></div><div>Punit</div><div>IIT Bombay<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, 13 Oct 2018 at 15:31, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. vc-relax Convergence problem with 'TS' VdW correction<br>
(Hooman Yaghoobnejad Asl)<br>
2. Electric Field (Ubaid Mohd)<br>
3. Re: vc-relax Convergence problem with 'TS' VdW correction<br>
(Nicola Marzari)<br>
4. Re2: Problem with ecutwfc, Error in routine ggen 1 (299008):<br>
too many g-vectors (Lucas Nicol?s Lodeiro Moraga)<br>
5. PP of I from PSlib (Dr. K. C. Bhamu)<br>
6. Re: unable to open the output file of vc relax inxcrysden<br>
while performing calculation for slab (Priyanka Makkar)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 12 Oct 2018 09:36:20 -0500<br>
From: Hooman Yaghoobnejad Asl <<a href="mailto:hynr8@mst.edu" target="_blank">hynr8@mst.edu</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] vc-relax Convergence problem with 'TS' VdW<br>
correction<br>
Message-ID:<br>
<CAM_pzMuJMDJwQ6=UOZaJDxG-BS-gL5MranPKfZNn78D=<a href="mailto:ORhPOA@mail.gmail.com" target="_blank">ORhPOA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
I'm experiencing a problem with total force minimization when the vdw_corr<br>
= 'TS' is used. Without the vdw_corr option, force minimization completes<br>
smoothly, as shown below:<br>
<br>
Total force = 0.144455 Total SCF correction = 0.002938<br>
Total force = 0.096620 Total SCF correction = 0.004258<br>
Total force = 0.023833 Total SCF correction = 0.000694<br>
Total force = 0.013572 Total SCF correction = 0.000196<br>
Total force = 0.013176 Total SCF correction = 0.000775<br>
Total force = 0.013520 Total SCF correction = 0.001316<br>
Total force = 0.013322 Total SCF correction = 0.000670<br>
Total force = 0.013164 Total SCF correction = 0.000897<br>
Total force = 0.013634 Total SCF correction = 0.000800<br>
Total force = 0.016822 Total SCF correction = 0.000639<br>
Total force = 0.015558 Total SCF correction = 0.000354<br>
Total force = 0.012359 Total SCF correction = 0.000858<br>
Total force = 0.009014 Total SCF correction = 0.000322<br>
Total force = 0.007140 Total SCF correction = 0.000338<br>
Total force = 0.006073 Total SCF correction = 0.000556<br>
Total force = 0.005047 Total SCF correction = 0.000465<br>
Total force = 0.004639 Total SCF correction = 0.000050<br>
Total force = 0.003113 Total SCF correction = 0.000382<br>
Total force = 0.002225 Total SCF correction = 0.000268<br>
Total force = 0.001698 Total SCF correction = 0.000156<br>
Total force = 0.001505 Total SCF correction = 0.000372<br>
Total force = 0.001422 Total SCF correction = 0.000244<br>
Total force = 0.001442 Total SCF correction = 0.000420<br>
However, after implementing the VdW correction, it seems that the forces<br>
cannot be minimized further even after 200 ionic steps:<br>
<br>
Total force = 0.146620 Total SCF correction = 0.003488<br>
Total force = 0.108842 Total SCF correction = 0.004843<br>
Total force = 0.069519 Total SCF correction = 0.000923<br>
Total force = 0.016339 Total SCF correction = 0.002655<br>
Total force = 0.015353 Total SCF correction = 0.001041<br>
Total force = 0.016188 Total SCF correction = 0.000361<br>
Total force = 0.016350 Total SCF correction = 0.000832<br>
Total force = 0.015878 Total SCF correction = 0.001654<br>
Total force = 0.016273 Total SCF correction = 0.000560<br>
Total force = 0.016349 Total SCF correction = 0.000406<br>
Total force = 0.015879 Total SCF correction = 0.001403<br>
.<br>
.<br>
.<br>
.<br>
Total force = 0.015866 Total SCF correction = 0.001214<br>
Total force = 0.016279 Total SCF correction = 0.000263<br>
Total force = 0.016351 Total SCF correction = 0.000394<br>
Total force = 0.015879 Total SCF correction = 0.000394<br>
Total force = 0.016277 Total SCF correction = 0.001323<br>
Total force = 0.016347 Total SCF correction = 0.000194<br>
Total force = 0.015878 Total SCF correction = 0.000606<br>
I was wondering if anyone can make a comment on this? I'm using QE 6.2 on a<br>
cluster. Input copied below:<br>
&CONTROL<br>
title = 'Li0.5NiO2 NCPP FM VdW ' ,<br>
calculation = 'vc-relax' ,<br>
max_seconds = 86300 ,<br>
! wf_collect = .true. ,<br>
outdir = '/' ,<br>
wfcdir = '/' ,<br>
pseudo_dir = '/scratch/05246/pseudo/' ,<br>
! restart_mode = 'restart' ,<br>
prefix = 'LNO' ,<br>
disk_io = 'low' ,<br>
verbosity = 'high' ,<br>
nstep = 200 ,<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
celldm(1) = 1.889726,<br>
nat = 21,<br>
ntyp = 3,<br>
ecutwfc = 80 ,<br>
ecutrho = 320 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.001 ,<br>
smearing = 'gaussian' ,<br>
nspin = 2 ,<br>
starting_magnetization(1) = 0.25,<br>
vdw_corr = 'TS' ,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 500,<br>
conv_thr = 1.0d-6 ,<br>
/<br>
&IONS<br>
/<br>
&CELL<br>
/<br>
CELL_PARAMETERS {alat}<br>
5.790000 0.000000 0.000000<br>
-1.447500 2.507144 0.000000<br>
0.000000 0.000000 14.221000<br>
ATOMIC_SPECIES<br>
Ni 58.69000 Ni_ONCV_PBE-1.0.upf<br>
O 15.99000 O_ONCV_PBE-1.0.upf<br>
Li 6.94000 Li_ONCV_PBE-1.0.upf<br>
ATOMIC_POSITIONS crystal<br>
O 0.000000 0.000000 0.232000<br>
O 0.000000 0.000000 0.768000<br>
O 0.333333 0.333333 0.565333<br>
O 0.333333 0.333333 0.101333<br>
O 0.166667 0.666667 0.898667<br>
O 0.166667 0.666667 0.434667<br>
Ni 0.000000 0.000000 0.500000<br>
Ni 0.333333 0.333333 0.833333<br>
Ni 0.166667 0.666667 0.166667<br>
Li 0.166667 0.666667 0.666667<br>
O 0.500000 0.000000 0.232000<br>
O 0.500000 0.000000 0.768000<br>
O 0.833333 0.333333 0.565333<br>
O 0.833333 0.333333 0.101333<br>
O 0.666667 0.666667 0.898667<br>
O 0.666667 0.666667 0.434667<br>
Ni 0.500000 0.000000 0.500000<br>
Ni 0.833333 0.333333 0.833333<br>
Ni 0.666667 0.666667 0.166667<br>
Li 0.500000 0.000000 0.000000<br>
Li 0.833333 0.333333 0.333333<br>
K_POINTS automatic<br>
4 8 2 0 0 0<br>
<br>
Thank you<br>
P.S. I benchmarked the wf cut-off energy vs binary oxides for each metal<br>
and 80 Ry gave values comparable to 320 Ry.<br>
<br>
-- <br>
<br>
*Hooman Yaghoobnejad*<br>
<br>
*PhD, Department of Chemistry*<br>
<br>
*Missouri University of Science and Technology*<br>
<br>
*Rolla, MO 65409*<br>
*USA*<br>
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<br>
Message: 2<br>
Date: Fri, 12 Oct 2018 20:20:07 +0530<br>
From: Ubaid Mohd <<a href="mailto:onlymubaid@gmail.com" target="_blank">onlymubaid@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Electric Field<br>
Message-ID:<br>
<<a href="mailto:CACgVGwi7BqN0Z6ji4oH2ZjFr-gXChKLfkzqdxgPCPTWpY7CWiQ@mail.gmail.com" target="_blank">CACgVGwi7BqN0Z6ji4oH2ZjFr-gXChKLfkzqdxgPCPTWpY7CWiQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear experts,<br>
I am doing electronic structure calculations of van der<br>
Waal heterostructure devices. I have done all vc-relaxation and electronic<br>
structure calculations. Now I want to introduce an external electric field<br>
perpendicular to the 2D system. I have been work on the tutorial examples<br>
related to the electric field given in the espresso.<br>
How should I start the electric field calculations? Can I start scf<br>
calculations with the relaxed parameters for electric field or I have to<br>
relax the system for each value of the electric field?<br>
<br>
I would appreciate any help on the subject.<br>
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<br>
Message: 3<br>
Date: Fri, 12 Oct 2018 21:31:47 +0200<br>
From: Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>,<br>
Hooman Yaghoobnejad Asl <<a href="mailto:hynr8@mst.edu" target="_blank">hynr8@mst.edu</a>><br>
Subject: Re: [QE-users] vc-relax Convergence problem with 'TS' VdW<br>
correction<br>
Message-ID: <<a href="mailto:91059cd6-8e0c-09b9-9cc6-79f897465b5b@epfl.ch" target="_blank">91059cd6-8e0c-09b9-9cc6-79f897465b5b@epfl.ch</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
<br>
First I would try to have a much, much tighter convergence threshold<br>
than conv_thr = 1.0d-6; I think we use as a standard 0.2d-9 times<br>
the number of atoms - so in your case 4.0d-9, rather than<br>
1.0d-6. If your selfconsistency is poor, your forces are noisy, and the<br>
relaxation slow.<br>
<br>
I also note that there is a variable called<br>
ts_vdw_econv_thr ; not sure what it does, but seems relevant.<br>
<br>
nicola<br>
<br>
<br>
<br>
<br>
On 12/10/2018 16:36, Hooman Yaghoobnejad Asl wrote:<br>
> Dear all,<br>
> I'm experiencing a problem with total force minimization when <br>
> the?vdw_corr = 'TS' is used. Without the vdw_corr option, force <br>
> minimization completes smoothly, as shown below:<br>
> <br>
> ? ? ?Total force =? ? ?0.144455? ? ?Total SCF correction =? ? ?0.002938<br>
> ? ? ?Total force =? ? ?0.096620? ? ?Total SCF correction =? ? ?0.004258<br>
> ? ? ?Total force =? ? ?0.023833? ? ?Total SCF correction =? ? ?0.000694<br>
> ? ? ?Total force =? ? ?0.013572? ? ?Total SCF correction =? ? ?0.000196<br>
> ? ? ?Total force =? ? ?0.013176? ? ?Total SCF correction =? ? ?0.000775<br>
> ? ? ?Total force =? ? ?0.013520? ? ?Total SCF correction =? ? ?0.001316<br>
> ? ? ?Total force =? ? ?0.013322? ? ?Total SCF correction =? ? ?0.000670<br>
> ? ? ?Total force =? ? ?0.013164? ? ?Total SCF correction =? ? ?0.000897<br>
> ? ? ?Total force =? ? ?0.013634? ? ?Total SCF correction =? ? ?0.000800<br>
> ? ? ?Total force =? ? ?0.016822? ? ?Total SCF correction =? ? ?0.000639<br>
> ? ? ?Total force =? ? ?0.015558? ? ?Total SCF correction =? ? ?0.000354<br>
> ? ? ?Total force =? ? ?0.012359? ? ?Total SCF correction =? ? ?0.000858<br>
> ? ? ?Total force =? ? ?0.009014? ? ?Total SCF correction =? ? ?0.000322<br>
> ? ? ?Total force =? ? ?0.007140? ? ?Total SCF correction =? ? ?0.000338<br>
> ? ? ?Total force =? ? ?0.006073? ? ?Total SCF correction =? ? ?0.000556<br>
> ? ? ?Total force =? ? ?0.005047? ? ?Total SCF correction =? ? ?0.000465<br>
> ? ? ?Total force =? ? ?0.004639? ? ?Total SCF correction =? ? ?0.000050<br>
> ? ? ?Total force =? ? ?0.003113? ? ?Total SCF correction =? ? ?0.000382<br>
> ? ? ?Total force =? ? ?0.002225? ? ?Total SCF correction =? ? ?0.000268<br>
> ? ? ?Total force =? ? ?0.001698? ? ?Total SCF correction =? ? ?0.000156<br>
> ? ? ?Total force =? ? ?0.001505? ? ?Total SCF correction =? ? ?0.000372<br>
> ? ? ?Total force =? ? ?0.001422? ? ?Total SCF correction =? ? ?0.000244<br>
> ? ? ?Total force =? ? ?0.001442? ? ?Total SCF correction =? ? ?0.000420<br>
> However, after implementing the VdW correction, it seems that the forces <br>
> cannot be minimized further even after 200 ionic steps:<br>
> <br>
> ? ? ?Total force =? ? ?0.146620? ? ?Total SCF correction =? ? ?0.003488<br>
> ? ? ?Total force =? ? ?0.108842? ? ?Total SCF correction =? ? ?0.004843<br>
> ? ? ?Total force =? ? ?0.069519? ? ?Total SCF correction =? ? ?0.000923<br>
> ? ? ?Total force =? ? ?0.016339? ? ?Total SCF correction =? ? ?0.002655<br>
> ? ? ?Total force =? ? ?0.015353? ? ?Total SCF correction =? ? ?0.001041<br>
> ? ? ?Total force =? ? ?0.016188? ? ?Total SCF correction =? ? ?0.000361<br>
> ? ? ?Total force =? ? ?0.016350? ? ?Total SCF correction =? ? ?0.000832<br>
> ? ? ?Total force =? ? ?0.015878? ? ?Total SCF correction =? ? ?0.001654<br>
> ? ? ?Total force =? ? ?0.016273? ? ?Total SCF correction =? ? ?0.000560<br>
> ? ? ?Total force =? ? ?0.016349? ? ?Total SCF correction =? ? ?0.000406<br>
> ? ? ?Total force =? ? ?0.015879? ? ?Total SCF correction =? ? ?0.001403<br>
> ? ? ?.<br>
> ? ? ?.<br>
> ? ? ?.<br>
> ? ? ?.<br>
> ? ? ?Total force =? ? ?0.015866? ? ?Total SCF correction =? ? ?0.001214<br>
> ? ? ?Total force =? ? ?0.016279? ? ?Total SCF correction =? ? ?0.000263<br>
> ? ? ?Total force =? ? ?0.016351? ? ?Total SCF correction =? ? ?0.000394<br>
> ? ? ?Total force =? ? ?0.015879? ? ?Total SCF correction =? ? ?0.000394<br>
> ? ? ?Total force =? ? ?0.016277? ? ?Total SCF correction =? ? ?0.001323<br>
> ? ? ?Total force =? ? ?0.016347? ? ?Total SCF correction =? ? ?0.000194<br>
> ? ? ?Total force =? ? ?0.015878? ? ?Total SCF correction =? ? ?0.000606<br>
> I was wondering if anyone can make a comment on this? I'm using QE 6.2 <br>
> on a cluster. Input copied below:<br>
> ?&CONTROL<br>
> ? ? ? ? ? ? ? ? ? ? ? ?title = 'Li0.5NiO2 NCPP FM VdW ' ,<br>
> ? ? ? ? ? ? ? ? ?calculation = 'vc-relax' ,<br>
> ? ? ? ? ? ? ? ? ?max_seconds = 86300 ,<br>
> ? ? ? ? ? ? ? !? ? wf_collect = .true. ,<br>
> ? ? ? ? ? ? ? ? ? ? ? outdir = '/' ,<br>
> ? ? ? ? ? ? ? ? ? ? ? wfcdir = '/' ,<br>
> ? ? ? ? ? ? ? ? ? pseudo_dir = '/scratch/05246/pseudo/' ,<br>
> !restart_mode = 'restart' ,<br>
> ? ? ? ? ? ? ? ? ? ? ? prefix = 'LNO' ,<br>
> ? ? ? ? ? ? ? ? ? ? ?disk_io = 'low' ,<br>
> ? ? ? ? ? ? ? ? ? ?verbosity = 'high' ,<br>
> nstep = 200 ,<br>
> ?/<br>
> ?&SYSTEM<br>
> ? ? ? ? ? ? ? ? ? ? ? ?ibrav = 0,<br>
> ? ? ? ? ? ? ? ? ? ?celldm(1) = 1.889726,<br>
> ? ? ? ? ? ? ? ? ? ? ? ? ?nat = 21,<br>
> ? ? ? ? ? ? ? ? ? ? ? ? ntyp = 3,<br>
> ? ? ? ? ? ? ? ? ? ? ?ecutwfc = 80 ,<br>
> ? ? ? ? ? ? ? ? ? ? ?ecutrho = 320 ,<br>
> ? ? ? ? ? ? ? ? occupations = 'smearing' ,<br>
> ? ? ? ? ? ? ? ? ? ? ?degauss = 0.001 ,<br>
> ? ? ? ? ? ? ? ? ? ? smearing = 'gaussian' ,<br>
> ? ? ? ? ? ? ? ? ? ? ? ?nspin = 2 ,<br>
> ? ?starting_magnetization(1) = 0.25,<br>
> ? ? ? ? ? ? ?vdw_corr = 'TS' ,<br>
> ?/<br>
> ?&ELECTRONS<br>
> ? ? ? ? ? ? electron_maxstep = 500,<br>
> ? ? ? ? ? ? ? ? ? ? conv_thr = 1.0d-6 ,<br>
> /<br>
> ?&IONS<br>
> /<br>
> ?&CELL<br>
> /<br>
> CELL_PARAMETERS {alat}<br>
> ? 5.790000? ?0.000000? ?0.000000<br>
> ?-1.447500? ?2.507144? ?0.000000<br>
> ? 0.000000? ?0.000000? 14.221000<br>
> ATOMIC_SPECIES<br>
> ? ?Ni? ?58.69000? ?Ni_ONCV_PBE-1.0.upf<br>
> ? ? O? ? 15.99000? O_ONCV_PBE-1.0.upf<br>
> ? ?Li? ? 6.94000? ?Li_ONCV_PBE-1.0.upf<br>
> ATOMIC_POSITIONS crystal<br>
> O? ? ? ?0.000000? ?0.000000? ?0.232000<br>
> O? ? ? ?0.000000? ?0.000000? ?0.768000<br>
> O? ? ? ?0.333333? ?0.333333? ?0.565333<br>
> O? ? ? ?0.333333? ?0.333333? ?0.101333<br>
> O? ? ? ?0.166667? ?0.666667? ?0.898667<br>
> O? ? ? ?0.166667? ?0.666667? ?0.434667<br>
> Ni? ? ?0.000000? ?0.000000? ?0.500000<br>
> Ni? ? ?0.333333? ?0.333333? ?0.833333<br>
> Ni? ? ?0.166667? ?0.666667? ?0.166667<br>
> Li? ? ? 0.166667? ?0.666667? ?0.666667<br>
> O? ? ? ?0.500000? ?0.000000? ?0.232000<br>
> O? ? ? ?0.500000? ?0.000000? ?0.768000<br>
> O? ? ? ?0.833333? ?0.333333? ?0.565333<br>
> O? ? ? ?0.833333? ?0.333333? ?0.101333<br>
> O? ? ? ?0.666667? ?0.666667? ?0.898667<br>
> O? ? ? ?0.666667? ?0.666667? ?0.434667<br>
> Ni? ? ?0.500000? ?0.000000? ?0.500000<br>
> Ni? ? ?0.833333? ?0.333333? ?0.833333<br>
> Ni? ? ?0.666667? ?0.666667? ?0.166667<br>
> Li? ? ? 0.500000? ?0.000000? ?0.000000<br>
> Li? ? ? 0.833333? ?0.333333? ?0.333333<br>
> K_POINTS automatic<br>
> 4 8 2? ?0 0 0<br>
> <br>
> Thank you<br>
> P.S. I benchmarked the wf cut-off energy vs binary oxides for each metal <br>
> and 80 Ry gave values comparable to 320 Ry.<br>
> <br>
> -- <br>
> *Hooman Yaghoobnejad<br>
> *<br>
> *PhD, Department of Chemistry<br>
> *<br>
> *Missouri University of Science and Technology<br>
> *<br>
> *Rolla, MO 65409<br>
> *<br>
> *USA*<br>
> <br>
> <br>
> _______________________________________________<br>
> users mailing list<br>
> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <br>
<br>
<br>
-- <br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
<a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Fri, 12 Oct 2018 18:17:50 -0300<br>
From: Lucas Nicol?s Lodeiro Moraga <<a href="mailto:lucas.lodeiro@ug.uchile.cl" target="_blank">lucas.lodeiro@ug.uchile.cl</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Re2: Problem with ecutwfc, Error in routine ggen<br>
1 (299008): too many g-vectors<br>
Message-ID:<br>
<CAJHgcJ9sRSfo=<a href="mailto:FaBLBrJtP%2BtsJsMKac_JUB62S0kP3tSZWiySQ@mail.gmail.com" target="_blank">FaBLBrJtP+tsJsMKac_JUB62S0kP3tSZWiySQ@mail.gmail.com</a>><br>
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<br>
Sorry I forgot to put the link where I have the files.<br>
<br>
<a href="https://www.dropbox.com/sh/cudj1bc7cqef4dk/AAB0CNoU7BiVX3mU_eTvUvPwa?dl=0" rel="noreferrer" target="_blank">https://www.dropbox.com/sh/cudj1bc7cqef4dk/AAB0CNoU7BiVX3mU_eTvUvPwa?dl=0</a><br>
<br>
I run the input in 6.1 and 5.3 versions, and in a variety of number of<br>
cores.<br>
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Message: 5<br>
Date: Sat, 13 Oct 2018 03:11:22 +0530<br>
From: "Dr. K. C. Bhamu" <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] PP of I from PSlib<br>
Message-ID:<br>
<<a href="mailto:CAJYci%2BTEbzS7Hzqn2TbWhQOHJG-B-uCxoFb0V4bMtyOKaBHihw@mail.gmail.com" target="_blank">CAJYci+TEbzS7Hzqn2TbWhQOHJG-B-uCxoFb0V4bMtyOKaBHihw@mail.gmail.com</a>><br>
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<br>
Hii List,<br>
<br>
I tried to get PP of "I" from PSlibrary and I could not get UPF format<br>
instead I am getting "I.pbe-n-rrkjus_psl.1.0.0.UPF.xml".<br>
Could someone please suggest me how may I have PP of "I" from 1.0.0 version<br>
in UPF format ?<br>
Also, SSSP library do not have uspp for "I".<br>
<br>
regards<br>
Bhamu<br>
<br>
<br>
K. C. Bhamu<br>
CSIR-NCL, Pune<br>
India<br>
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Message: 6<br>
Date: Sat, 13 Oct 2018 14:38:15 +0530<br>
From: Priyanka Makkar <<a href="mailto:p20170414@goa.bits-pilani.ac.in" target="_blank">p20170414@goa.bits-pilani.ac.in</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>>,<br>
<a href="mailto:hpaudya1@binghamton.edu" target="_blank">hpaudya1@binghamton.edu</a><br>
Subject: Re: [QE-users] unable to open the output file of vc relax<br>
inxcrysden while performing calculation for slab<br>
Message-ID:<br>
<CAPTOZ+Xus1Dfq+6VYtsCnBw0xNDfVB6vOPHGg-5NJdQk=<a href="mailto:zcHnw@mail.gmail.com" target="_blank">zcHnw@mail.gmail.com</a>><br>
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<br>
Hi Hari,<br>
Thanks for the reply. As suggested by you, I have checked the lattice<br>
parameters and atomic positions in output of vc-relax and both are present.<br>
I am sending you the input file. kindly help me out in resolving the issue.<br>
<br>
<br>
<br>
<br>
&CONTROL<br>
title = 'MnF-slab' ,<br>
calculation = 'vc-relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = '/home/p20170414/MnF-slab/' ,<br>
wfcdir = '/home/p20170414/MnF-slab/' ,<br>
pseudo_dir =<br>
'/opt/apps/quantum_espresso/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/'<br>
,<br>
prefix = 'pwscf' ,<br>
verbosity = 'high' ,<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
celldm(1) = 11.3557527319d0,<br>
nat = 28,<br>
ntyp = 3,<br>
ecutwfc = 40 ,<br>
ecutrho = 480 ,<br>
input_dft = 'pbe' ,<br>
occupations = 'smearing' ,<br>
degauss = 0.005d0 ,<br>
smearing = 'methfessel-paxton' ,<br>
nspin = 2 ,<br>
starting_magnetization(1) = 0.5,<br>
lda_plus_u = .true. ,<br>
lda_plus_u_kind = 0 ,<br>
Hubbard_U(1) = 1.769,<br>
Hubbard_U(2) = 6.531,<br>
vdw_corr = 'grimme-d2' ,<br>
/<br>
&ELECTRONS<br>
scf_must_converge = .false. ,<br>
conv_thr = 1d-06 ,<br>
mixing_mode = 'local-TF' ,<br>
mixing_beta = 0.7d0 ,<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs' ,<br>
/<br>
&CELL<br>
cell_dynamics = 'bfgs' ,<br>
/<br>
CELL_PARAMETERS alat<br>
1.000000000 0.000000000 0.000000000<br>
-0.500000000 0.866025404 0.000000000<br>
0.000000000 0.000000000 3.297106646<br>
ATOMIC_SPECIES<br>
Fe 55.84500 Fe.pbe-n-rrkjus_psl.1.0.0.UPF<br>
Mn 54.93800 Mn.pbe-spn-rrkjus_psl.1.0.0.UPF<br>
O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS crystal<br>
Fe 0.000000000 0.000000000 0.030955041<br>
O 0.363288149 0.181644075 0.064691840<br>
O 0.818355924 0.181644075 0.064691840<br>
O 0.818355924 0.636711850 0.064691840<br>
O 0.333333334 0.666666667 0.070255356<br>
Mn 0.500000000 0.000000000 0.123820165<br>
Mn 0.000000000 0.500000000 0.123820165<br>
Mn 0.500000000 0.500000000 0.123820165<br>
O 0.666666666 0.333333333 0.177384975<br>
O 0.181644076 0.363288150 0.182948491<br>
O 0.181644076 0.818355925 0.182948491<br>
O 0.636711851 0.818355925 0.182948491<br>
Fe 0.000000000 0.000000000 0.216685290<br>
Mn 0.333333333 0.666666667 0.247640331<br>
Fe 0.666666667 0.333333333 0.278595372<br>
O 0.029954816 0.514977408 0.312332171<br>
O 0.485022591 0.514977408 0.312332171<br>
O 0.485022591 0.970045183 0.312332171<br>
O 0.000000001 0.000000000 0.317895687<br>
Mn 0.166666667 0.333333333 0.371460496<br>
Mn 0.166666667 0.833333333 0.371460496<br>
Mn 0.666666667 0.833333333 0.371460496<br>
O 0.333333333 0.666666666 0.425025306<br>
O 0.303378517 0.151689259 0.430588821<br>
O 0.848310742 0.151689259 0.430588821<br>
O 0.848310742 0.696621484 0.430588821<br>
Fe 0.666666667 0.333333333 0.464325620<br>
Mn 0.000000000 0.000000000 0.495280662<br>
K_POINTS automatic<br>
4 4 1 0 0 0<br>
<br>
<br>
<br>
<br>
*Priyanka Makkar*<br>
*Research Scholar*<br>
*BITS Pilani K K Birla Goa Campus*<br>
*India*<br>
<br>
<br>
<br>
<br>
On Tue, Sep 25, 2018 at 7:54 PM Hari Paudyal <<a href="mailto:hpaudya1@binghamton.edu" target="_blank">hpaudya1@binghamton.edu</a>><br>
wrote:<br>
<br>
> [image: Boxbe] <<a href="https://www.boxbe.com/overview" rel="noreferrer" target="_blank">https://www.boxbe.com/overview</a>> This message is eligible<br>
> for Automatic Cleanup! (<a href="mailto:hpaudya1@binghamton.edu" target="_blank">hpaudya1@binghamton.edu</a>) Add cleanup rule<br>
> <<a href="https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3Dfn2blv1T0REAdPG6pgkRgEArev5hWuI%252BoUe0qrzb6ZQ%253D%26token%3D0iSTP0cRHbWOy5To4tx%252F%252BOvCHnBODab7LNW%252B48IiHj39F1y3V0m%252BEIZ4VoKj8sAWNMUTRxGMapSKH2rZP7EGZ7TN3%252BaHOnduQzO2GEGTJDkRXI7%252BxuWZG0rDV%252FqocQqBLdM7RAP6X9ULPib2Gb4FcA%253D%253D&tc_serial=43527014435&tc_rand=1523273503&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001" rel="noreferrer" target="_blank">https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3Dfn2blv1T0REAdPG6pgkRgEArev5hWuI%252BoUe0qrzb6ZQ%253D%26token%3D0iSTP0cRHbWOy5To4tx%252F%252BOvCHnBODab7LNW%252B48IiHj39F1y3V0m%252BEIZ4VoKj8sAWNMUTRxGMapSKH2rZP7EGZ7TN3%252BaHOnduQzO2GEGTJDkRXI7%252BxuWZG0rDV%252FqocQqBLdM7RAP6X9ULPib2Gb4FcA%253D%253D&tc_serial=43527014435&tc_rand=1523273503&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001</a>><br>
> | More info<br>
> <<a href="http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=43527014435&tc_rand=1523273503&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001" rel="noreferrer" target="_blank">http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=43527014435&tc_rand=1523273503&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001</a>><br>
> Hi Priyanka,<br>
><br>
> If you provide your input/output file then it would be easy to figure out<br>
> the problem exactly. This time I can only guess based on my experience<br>
> using xcrysden. In each bfgs step you get lattice parameters and atomic<br>
> position written in the output of vc-relax, I think you are missing those<br>
> information. You can check your output if the system is relaxed correctly<br>
> writing the output. Let us know, if any.<br>
><br>
> Best,<br>
> Hari Paudyal<br>
> SUNY Binghamton, NY<br>
><br>
> On Tue, Sep 25, 2018 at 4:41 AM Priyanka Makkar <<br>
> <a href="mailto:p20170414@goa.bits-pilani.ac.in" target="_blank">p20170414@goa.bits-pilani.ac.in</a>> wrote:<br>
><br>
>> Hello all,<br>
>> I am doing the calculation for making a slab of MnFe2O4 but the output<br>
>> file is not opening in xcrysden after vc relax. It is giving the following<br>
>> error as shown below. kindly help in getting the solution.<br>
>><br>
>> Your reply will be grateful.<br>
>><br>
>><br>
>><br>
>> Operating system : Linux<br>
>> [p20170414@kosambi ~]$ Package ImageMagick's convert: /usr/bin/convert<br>
>> Package ImageMagick's import: /usr/bin/import<br>
>> Package Xwd: /usr/bin/xwd<br>
>> Executing: /opt/apps/xcrysden/bin/ftnunit<br>
>> PWSCF version of the output: 6.1<br>
>> TEXT-WIDGET: .a1.f1.t<br>
>> PWSCF version of the output: 6.1<br>
>> TEXT-WIDGET: .a2.f1.t<br>
>> Executing: /usr/bin/gawk -f /opt/apps/xcrysden/Awk/pwo_coortype.awk<br>
>> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out<br>
>> ctypes = 0<br>
>> pwOutputPresetWhat: /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor<br>
>> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out<br>
>> Executing: sh /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor<br>
>> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out > pwo2xsf.xsf<br>
>> Executing: sh /opt/apps/xcrysden/scripts/dummy.sh<br>
>> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out<br>
>> Number of Atoms: 0<br>
>> Number of Frames: 0<br>
>> Estimated number of bonds = 0<br>
>> sInfo(dim) = 0; periodic(dim) = 0<br>
>><br>
>><br>
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<br>
<br>
-- <br>
*Priyanka Makkar*<br>
*Research Scholar*<br>
*BITS Pilani K K Birla Goa Campus*<br>
*India*<br>
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