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<font size="2">Dear Olga Sedelnikova</font></blockquote>
<p><font size="2"><br> At first please use the C.pbe-rrkjus.UPF as the
pseudopotential. This is well tested by Nicola Marzari , <span style="font-weight: normal;">Phys.
Rev. B 71, 205214 (2005), and also I have tested it. The paper of Nicola is very useful. please be
careful that it is an ultra soft pseudopotential and you </span>should
select ecutrho 10X greater than ecutwfc. Don't be worry about the
cell size in the Z-direction since it is due to london interactions
and may not be predicted well by DFT. But you can use “london=.true.”
to improve the results. For both ion_dynamics and cell_dynamics I
have used “bfgs”. I am sure that you will get better results.
Please examine and don't hesitates to inform me about the problem. </font>
</p>
<p><font size="2">Best wishes</font></p>
<p><font size="2">Masoud Nahali</font></p>
<p><font size="2">SUT</font><br></p><div class="gmail_quote"><br><div><font size="2"> </font></div><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
The problem is not with wrong charge. The error "charge is wrong" appeared<br>
only for current options (smearing='mv', dynamics='damp', cg<br>
diagonalization). If I use other physically appropriate options I will<br>
obtain other errors: problem with davidson diagonalization, too small<br>
trust_radius for bfgs method and sometimes error from efirmig.f90 "internal<br>
error, cannot braket Ef". I have checked the dynamics of unit cell during<br>
vc-relaxation by XCrySDen and found that interlayer distance and bond length<br>
in graphite decreased to ~ 2 and 1.2 Angstroms correspondingly. For<br>
graphene calculations the unit cell was compressed along the z-axis and C-C<br>
bond length decreased. However the "relax" calculation is fine.<br>
<br>
Can anybody recommend the right options for "vc-relax" calculation of<br>
graphite?<br>
<br>
Thank you,<br>
<br>
Olga Sedelnikova<br>
Nikolaev Institute of Inorganic Chemistry of SB RAS<br>
<br>
<br>
<br>
> Please visit this achieve<br>
> <a href="http://www.democritos.it/pipermail/pw_forum/2006-August/004713.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2006-August/004713.html</a>, and<br>
> <a href="http://www.democritos.it/pipermail/pw_forum/2008-December/010853.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2008-December/010853.html</a>,<br>
> you may find the solution.<br>
> Best Regards<br>
> Sanjeev<br>
><br>
> Dept. of Physics<br>
> Bhavnagar University<br>
> Gujarat<br>
><br>
><br>
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Message: 2<br>
Date: Wed, 28 Jul 2010 11:44:27 +0200<br>
From: Merlin Meheut <<a href="mailto:merlin.meheut@lmtg.obs-mip.fr">merlin.meheut@lmtg.obs-mip.fr</a>><br>
Subject: [Pw_forum] Ni.pbe-sp-mt_gipaw.UPF<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:4C4FFBFB.6030206@lmtg.obs-mip.fr">4C4FFBFB.6030206@lmtg.obs-mip.fr</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear PWSCF users,<br>
<br>
I would like to compute fcc Nickel metal using the pseudopotential<br>
Ni.pbe-sp-mt_gipaw.UPF, available on your website.<br>
I do not need the GIPAW part, but I have been said that this should not<br>
be an issue. However, using an input very<br>
similar to example02, the calculation fails by "not recognizing the<br>
pseudo":<br>
<br>
-------------------------------------------------------<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
from read_pseudo_gipaw : error # 1<br>
UPF/GIPAW in unknown format<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
--------------------------------------------------------<br>
<br>
I use Quantum Espresso version 4.1.2.<br>
<br>
Below is my input file (which works with pseudo Ni.pbe-nd-rrkjus.UPF<br>
<<a href="http://www.quantum-espresso.org/pseudo/1.3/UPF/Ni.pbe-nd-rrkjus.UPF" target="_blank">http://www.quantum-espresso.org/pseudo/1.3/UPF/Ni.pbe-nd-rrkjus.UPF</a>>) :<br>
<br>
&control<br>
disk_io = 'default' ,<br>
pseudo_dir = '$PBS_O_WORKDIR',<br>
outdir = '/tmpdir/$PBS_O_LOGNAME/',<br>
tprnfor = .true.,<br>
tstress = .true.,<br>
calculation = 'scf'<br>
prefix = 'ni',<br>
verbosity = 'high',<br>
/<br>
&system<br>
ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1,<br>
nspin=2,<br>
starting_magnetization(1)=0.5,<br>
degauss=0.02,<br>
smearing='mp',<br>
occupations='smearing',<br>
ecutwfc =27.0<br>
ecutrho =300.0<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
Ni 58.6934 Ni.pbe-sp-mt_gipaw.UPF<br>
ATOMIC_POSITIONS<br>
Ni 0.00 0.00 0.00<br>
K_POINTS AUTOMATIC<br>
8 8 8 1 1 1<br>
<br>
Thanks for any help,<br>
<br>
Merlin Meheut<br>
<br>
--<br>
Merlin M?heut<br>
Maitre de conf?rences<br>
LMTG- Universit? Paul Sabatier Toulouse 3<br>
14 avenue Edoaurd Belin<br>
31400 Toulouse<br>
tel: (+33)5 61 33 26 21<br>
Fax: (+33) 5 61 33 25 60<br>
Mobile: (+33) 6 34 67 57 02<br>
<br>
<br>
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Message: 3<br>
Date: Wed, 28 Jul 2010 12:16:27 +0200 (CEST)<br>
From: Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a>><br>
Subject: Re: [Pw_forum] Ni.pbe-sp-mt_gipaw.UPF<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:alpine.LNX.2.00.1007281209050.28489@pcihpc19.uzh.ch">alpine.LNX.2.00.1007281209050.28489@pcihpc19.uzh.ch</a>><br>
Content-Type: text/plain; charset="iso-8859-15"<br>
<br>
<br>
Dear Merlin,<br>
<br>
You can either<br>
<br>
1) remove the whole GIPAW part from the pseudo potential,<br>
2) modify the pseudo potential file:<br>
<br>
<PP_PAW_FORMAT_VERSION><br>
0.10000000000E+00<br>
</PP_PAW_FORMAT_VERSION><br>
<br>
and<br>
<br>
<PP_GIPAW_FORMAT_VERSION><br>
0.1<br>
</PP_GIPAW_FORMAT_VERSION><br>
<br>
The version 4.1.2 of the code wants an integer in the latter case, so<br>
you can modify the "0.1" into "1",<br>
<br>
3) or you modify the source code in Modules/read_upf_v1.f90 so that it<br>
accepts this syntax also.<br>
<br>
Sorry for the confusion (I am partially guilty for it). Please tell if<br>
this doesn't solve your problem.<br>
<br>
Greetings from Zurich,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari P Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/%7Eapsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Physikalisch-Chemisches Institut der Universitaet Zuerich<br>
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935<br>
<br>
On Wed, 28 Jul 2010, Merlin Meheut wrote:<br>
<br>
> Dear PWSCF users,<br>
><br>
> I would like to compute fcc Nickel metal using the pseudopotential<br>
> Ni.pbe-sp-mt_gipaw.UPF, available on your website.<br>
> I do not need the GIPAW part, but I have been said that this should not be<br>
> an issue. However, using an input very<br>
> similar to example02, the calculation fails by "not recognizing the pseudo":<br>
><br>
> -------------------------------------------------------<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%<br>
> ???? from read_pseudo_gipaw : error #???????? 1<br>
> ???? UPF/GIPAW in unknown format<br>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%<br>
><br>
> ???? stopping ...<br>
> --------------------------------------------------------<br>
><br>
> I use Quantum Espresso version 4.1.2.<br>
><br>
> Below is my input file (which works with pseudo Ni.pbe-nd-rrkjus.UPF) :<br>
><br>
> &control<br>
> ?????????? disk_io = 'default' ,<br>
> ??? pseudo_dir???? = '$PBS_O_WORKDIR',<br>
> ??? outdir???????? = '/tmpdir/$PBS_O_LOGNAME/',<br>
> ??? tprnfor??????? = .true.,<br>
> ??? tstress??????? = .true.,<br>
> ??? calculation??? = 'scf'<br>
> ??? prefix???????? = 'ni',<br>
> ??? verbosity????? = 'high',<br>
> ?/<br>
> &system<br>
> ??? ibrav=2, celldm(1) =6.65, nat=? 1, ntyp= 1,<br>
> ??? nspin=2,<br>
> ??? starting_magnetization(1)=0.5,<br>
> ??? degauss=0.02,<br>
> ??? smearing='mp',<br>
> ??? occupations='smearing',<br>
> ??? ecutwfc =27.0<br>
> ??? ecutrho =300.0<br>
> ?/<br>
> &electrons<br>
> ??? conv_thr =? 1.0d-8<br>
> ??? mixing_beta = 0.7<br>
> ?/<br>
> ATOMIC_SPECIES<br>
> ?Ni? 58.6934? Ni.pbe-sp-mt_gipaw.UPF<br>
> ATOMIC_POSITIONS<br>
> ?Ni 0.00 0.00 0.00<br>
> K_POINTS AUTOMATIC<br>
> 8 8 8 1 1 1<br>
><br>
> Thanks for any help,<br>
><br>
> Merlin Meheut<br>
><br>
> --<br>
> Merlin M?heut<br>
> Maitre de conf?rences<br>
> LMTG- Universit? Paul Sabatier Toulouse 3<br>
> 14 avenue Edoaurd Belin<br>
> 31400 Toulouse<br>
> tel: (+33)5 61 33 26 21<br>
> Fax: (+33) 5 61 33 25 60<br>
> Mobile: (+33) 6 34 67 57 02<br>
><br>
><br>
><br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 28 Jul 2010 06:36:36 -0700 (PDT)<br>
From: Eyvaz Isaev <<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>><br>
Subject: Re: [Pw_forum] problem with vc-relax<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:846523.52444.qm@web65713.mail.ac4.yahoo.com">846523.52444.qm@web65713.mail.ac4.yahoo.com</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Dear Olga,<br>
<br>
I could not reproduce the error you report using different pw.x versions.<br>
They finished by the error message (QE 4.2, compiler gfortran on Ubuntu 9.4 on<br>
my laptop, serial):<br>
<br>
from scale_h : error # 1<br>
Not enough space allocated for radial FFT: try restarting with a larger<br>
cell_factor.<br>
<br>
Usually, that means unreasonable lattice parameters. Say, one of them is much<br>
larger than expected. In fact, this turned out to be dependent on ecutwfc and<br>
pseudopotential type. The error persists for norm-conserving type pseudo you<br>
used. But using US pseudo for C, and the cutoff energy 30Ry (360 for ecutrho) ,<br>
no problem arises.<br>
<br>
Besides, for Norm-conserving type pseudo for C 18Ry seems to be extremely low.<br>
You can play around ecutwfc, upscale and cell_factor parameters.<br>
<br>
If you like, you can fix c-axis, do relax, and using a set of c-axis parameter<br>
find the minimum.<br>
<br>
<br>
Last, if you study a graphene sheet why you used 6 6 6? The correct one seems to<br>
be 6 6 1.<br>
<br>
Bests,<br>
Eyvaz.<br>
-------------------------------------------------------------------<br>
Prof. Eyvaz Isaev,<br>
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,<br>
Sweden<br>
<br>
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,<br>
Russia,<br>
<br>
<a href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br>
<br>
<br>
<br>
<br>
________________________________<br>
From: Olga Sedelnikova <<a href="mailto:o.sedelnikova@gmail.com">o.sedelnikova@gmail.com</a>><br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Sent: Tue, July 27, 2010 12:42:53 PM<br>
Subject: [Pw_forum] problem with vc-relax<br>
<br>
<br>
Dear All,<br>
I have a problem with 'vc-relax' option for graphene. I have used david and cg<br>
diagonalization proceedures, different types of smearing and ion and cell<br>
dynamics but all calculations were crashed.<br>
One of my input file:<br>
<br>
&CONTROL<br>
calculation = 'vc-relax',<br>
prefix = 'graphene',<br>
restart_mode='from_scratch'<br>
tstress=.true.,<br>
tprnfor=.true.,<br>
nstep=45,<br>
etot_conv_thr = 1.0E-4 ,<br>
forc_conv_thr = 1.0D-3 ,<br>
max_seconds = 36000 ,<br>
dt = 100,<br>
/<br>
&SYSTEM<br>
ibrav = 4,<br>
celldm(1)= 4.64833<br>
celldm(3)=5.447621<br>
nat = 2,<br>
ntyp = 1,<br>
ecutwfc = 18.0,<br>
nbnd =8,<br>
occupations='smearing'<br>
smearing = 'mv'<br>
degauss = 0.005<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0d-7<br>
electron_maxstep = 70<br>
diagonalization='cg'<br>
/<br>
&IONS<br>
ion_dynamics='damp'<br>
/<br>
&CELL<br>
cell_dynamics = 'damp-w' ,<br>
press=0.00 ,<br>
wmass=0.0015 ,<br>
/<br>
<br>
ATOMIC_SPECIES<br>
C 12.01100 C.pz-vbc.UPF<br>
ATOMIC_POSITIONS crystal<br>
C 0.00000000 0.00000000 0.50000000<br>
C 0.33333333 0.66666666 0.50000000<br>
K_POINTS {automatic}<br>
6 6 6 0 0 0<br>
<br>
Inthis cause:<br>
<br>
from electrons : error # 1<br>
charge is wrong<br>
<br>
Maybe somebody has already dealed with this problem and can advice the correct<br>
options for graphene.<br>
Any suggestion will be appreciated.<br>
<br>
--<br>
Best wishes,<br>
Olga Sedelnikova<br>
Nikolaev Institute of Inorganic Chemistry of SB RAS<br>
<br>
<br>
<br>
<br>
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