<html>
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Dear Hardev,<br>
<br>
Here is a non-expert hint: by using tot_magnetization key you are
forcing QE to keep the magnetization at the value you chosen. You
should use only the starting_magnetization key. <br>
<br>
Regards<br>
Konrad Gruszka<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">W dniu 17.04.2015 o 06:07, Hardev Singh
pisze:<br>
</div>
<blockquote
cite="mid:CAFCDxuKaPvV6Z0qV3ucnYStg_uqOQNmbYrKmEh287g7D3kE9Ww@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>
<div>Dear QE users<br>
<br>
</div>
I want to calculate magnetic properties of V-doped GaP with
2*2*2* supercell. I have decided the total magnetization and
starting magnetization in input file like that:<br>
&system<br>
ibrav = 1,<br>
celldm(1)=17.272 <br>
nat = 64, <br>
ntyp = 3,<br>
ecutwfc = 40.D0, <br>
occupations = 'smearing',<br>
degauss = 0.03,<br>
smearing = 'mp',<br>
ecutrho = 400.0,<br>
tot_magnetization = 0.6,<br>
starting_magnetization(3) = 0.6,<br>
nspin = 2, <br>
<br>
/<br>
<br>
ATOMIC_SPECIES<br>
B 10.811 B.pbe-hgh.UPF<br>
P 30.97 P.pbe-hgh.UPF<br>
V 50.9415 V.pbe-sp-hgh.UPF<br>
<br>
</div>
But, after scf run when i checked the total magnetisation in
the scf output file, it will have the same value as i decided
in"tot_magnetization = 0.6". for eg. if i choose
tot_magnetization = 0.6, then total magnetisation in scf
output file will also be 0.6. If i changed it to
tot_magnetization = 0.4, then in output file it will also be
0.4. <br>
</div>
Please tell me any one how can get the exact value of magnetic
moment for the magnetic system.<br>
<div><br>
<br>
<div><br>
<br>
<br>
<br>
<br>
<br>
<br>
</div>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Apr 16, 2015 at 3:30 PM, <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span>
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Today's Topics:<br>
<br>
1. error in phonon frequency calculation (Boateng Isaac
Wiafe)<br>
2. Re: Energy mismatch in pw2casino (Paolo Giannozzi)<br>
3. Re: nscf error (Lorenzo Paulatto)<br>
4. pbe normconserving pseudopotentials for Fe (Ludwig)<br>
5. Re: Energy mismatch in pw2casino (Samuel Chang)<br>
6. Re: pbe normconserving pseudopotentials for Fe (Nicola
Marzari)<br>
7. Re: Energy mismatch in pw2casino (Paolo Giannozzi)<br>
8. extending a previous run (adwait mevada)<br>
9. restart neb (Jaret Qi)<br>
10. Re: Energy mismatch in pw2casino (Samuel Chang)<br>
11. cif to pwi (Winfred Mulwa)<br>
12. Re: cif to pwi (?ric Germaneau)<br>
13. QE-GPU (H.Benaissa)<br>
14. Re: pp generation (Carsten Fortmann)<br>
15. Re: cif to pwi (Carlo Nervi)<br>
16. Re: QE-GPU (Filippo Spiga)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 15 Apr 2015 10:55:58 +0000 (UTC)<br>
From: Boateng Isaac Wiafe <<a moz-do-not-send="true"
href="mailto:boatengisaacwiafe@yahoo.com">boatengisaacwiafe@yahoo.com</a>><br>
Subject: [Pw_forum] error in phonon frequency calculation<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a moz-do-not-send="true"
href="mailto:264947796.1263897.1429095358314.JavaMail.yahoo@mail.yahoo.com">264947796.1263897.1429095358314.JavaMail.yahoo@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear All,<br>
Please I am trying to calculate for the vibrational
frequency of molecular hydrogen which is being used for
adsorption studies on LaFeO3 surface.<br>
The phonon calculation however exists when it begins with
the self-consistent calculation.<br>
Please, from the attached input and output files can anyone
suggest to me what's wrong and how to overcome this
challenge. Thanks<br>
<br>
<br>
<br>
..<br>
Isaac Wiafe Boateng |Graduate Student<br>
Department of Chemistry, Theoretical and Computational Chem.
Lab<br>
KNUST, Kumasi - Ghana<br>
<a moz-do-not-send="true"
href="tel:%2B233%20%280%29%20275%20632712"
value="+233275632712">+233 (0) 275 632712</a><br>
Alt. e-mail: <a moz-do-not-send="true"
href="mailto:boatengisaacwiafe@gmail.com">boatengisaacwiafe@gmail.com</a><br>
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<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Wed, 15 Apr 2015 13:24:34 +0200<br>
From: Paolo Giannozzi <<a moz-do-not-send="true"
href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] Energy mismatch in pw2casino<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a moz-do-not-send="true"
href="mailto:1429097074.10713.1.camel@fe12lx.fisica.uniud.it">1429097074.10713.1.camel@fe12lx.fisica.uniud.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote:<br>
<br>
> Error in routine pw2casino (1):<br>
> Mismatch in computed energy<br>
<br>
> H 1 H.UPF<br>
<br>
which pseudopotential are you using?<br>
<br>
P.<br>
<br>
--<br>
Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Wed, 15 Apr 2015 13:37:43 +0200<br>
From: Lorenzo Paulatto <<a moz-do-not-send="true"
href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] nscf error<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAG+GtJcd3=<a moz-do-not-send="true"
href="mailto:Yz%2BF8rRYKViv1ArG7MUPVfM2yAzw2zbHrhFf%2BZLA@mail.gmail.com">Yz+F8rRYKViv1ArG7MUPVfM2yAzw2zbHrhFf+ZLA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
disk_io was by default none in a specific version of the
code, set it to<br>
"medium" to use less memory, calculation will be slower<br>
<br>
Lorenzo Paulatto - Paris<br>
On 14 Apr 2015 18:50, "SRKC Sharma Yamijala" <<a
moz-do-not-send="true"
href="mailto:sharmajncasr@gmail.com">sharmajncasr@gmail.com</a>>
wrote:<br>
<br>
> Dear all,<br>
><br>
> I am running an nscf calculation for BaRuO3. I need to
do the calculation<br>
> on a dense mesh and I am doing it with 12*12*12 mesh.
Calculation is<br>
> stopping without error after 1058 k-points. I tried
several times. Each<br>
> time it is stopping exactly at this point.<br>
><br>
> The only error is related to mpirun. Can anybody guide
me in this regard.<br>
><br>
> mpirun.openmpi: killing job...<br>
><br>
>
--------------------------------------------------------------------------<br>
> mpirun.openmpi noticed that process rank 0 with PID
25421 on node viper6<br>
> exited on signal 0 (Unknown signal 0).<br>
>
--------------------------------------------------------------------------<br>
> forrtl: error (78): process killed (SIGTERM)<br>
><br>
> Stack trace terminated abnormally.<br>
> forrtl: error (78): process killed (SIGTERM)<br>
><br>
> Here is my input file.<br>
><br>
> &CONTROL<br>
> title = 'baruo3_6H' ,<br>
> calculation = 'nscf' ,<br>
> restart_mode = 'restart' ,<br>
> outdir = './tmp/' ,<br>
> pseudo_dir =
'/home/dasari/chaitanya/ARuO3/'<br>
> prefix = 'baruo3_6H' ,<br>
> verbosity = 'high' ,<br>
> /<br>
> &SYSTEM<br>
> ibrav = 0,<br>
> nat = 30,<br>
> ntyp = 8,<br>
> nbnd = 138,<br>
> ecutwfc = 80 ,<br>
> ecutrho = 640,<br>
> nosym = .true.<br>
> noinv = .true.<br>
> occupations = 'smearing' ,<br>
> degauss = 0.01,<br>
> smearing = 'marzari-vanderbilt' ,<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 150,<br>
> conv_thr = 1.D-6 ,<br>
> mixing_beta = 0.3 ,<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> Ru1 101.0700 Ru.pbe-n-van.UPF<br>
> Ru2 101.0700 Ru.pbe-n-van.UPF<br>
> Ru3 101.0700 Ru.pbe-n-van.UPF<br>
> Ru4 101.0700 Ru.pbe-n-van.UPF<br>
> Ru5 101.0700 Ru.pbe-n-van.UPF<br>
> Ru6 101.0700 Ru.pbe-n-van.UPF<br>
> O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF<br>
> Ba 137.3270 Ba.pbe-nsp-van.UPF<br>
><br>
> CELL_PARAMETERS (angstrom)<br>
> 5.780085065 0.000000000 0.000000000<br>
> -2.890042533 5.005700499 0.000000000<br>
> 0.000000000 -0.000000000 14.390388777<br>
><br>
> ATOMIC_POSITIONS (angstrom)<br>
> Ba 0.000000000 0.000000000 3.597620256<br>
> Ba -0.000000000 3.337133666 1.261385694<br>
> Ru1 0.000000000 -0.000000000 0.000010824<br>
> Ru2 -0.000000000 3.337133666 9.507781881<br>
> O 2.889929794 0.051561070 3.597585805<br>
> O 2.890175578 3.357534669 1.177259417<br>
> Ba -0.000000000 -0.000000000 10.792804014<br>
> Ba 2.890042533 1.668566833 8.456563119<br>
> Ba -0.000000000 3.337133666 5.933816565<br>
> Ba 2.890042533 1.668566833 13.128989623<br>
> Ru3 0.000000000 0.000000000 7.195197992<br>
> Ru4 2.890042533 1.668566833 2.312583799<br>
> Ru5 -0.000000000 3.337133666 12.077794997<br>
> Ru6 2.890042533 1.668566833 4.882588360<br>
> O 1.400317918 2.528529609 10.792794840<br>
> O 4.290466964 2.476972086 3.597585805<br>
> O 0.000112703 4.954146585 10.792794840<br>
> O 1.489730830 2.477167342 3.597585805<br>
> O -1.400430611 2.528724803 10.792794840<br>
> O -1.462626683 4.181735060 8.372457146<br>
> O 1.427286958 0.824198140 1.177259417<br>
> O -0.000132918 1.648161107 8.372457146<br>
> O 4.352665062 0.823967699 1.177259417<br>
> O 1.462759601 4.181504840 8.372457146<br>
> O 1.427283972 0.824196225 6.017937372<br>
> O -0.000132955 1.648163260 13.213132136<br>
> O 4.352668214 0.823966071 6.017937372<br>
> O 1.462757755 4.181503731 13.213132136<br>
> O 2.890175413 3.357538213 6.017937372<br>
> O -1.462624800 4.181734016 13.213132136<br>
><br>
> K_POINTS crystal<br>
> 1728<br>
> .....1728 K points generated using <a
moz-do-not-send="true" href="http://k-mesh.pl"
target="_blank">k-mesh.pl</a> will follow from here<br>
><br>
> Thanking you for your help,<br>
> Sincerely,<br>
> Sharma.<br>
><br>
><br>
><br>
><br>
><br>
>
********************************************************<br>
> *Chaitanya Sharma,*<br>
> *Prof. Pati'*s group,<br>
> Chemistry and Physics Materials unit,<br>
> JNCASR, BANGLORE,<br>
> Lab:: <a moz-do-not-send="true"
href="tel:%28080-2208%29%202581" value="+918022082581">(080-2208)
2581</a>, 2809<br>
> <a moz-do-not-send="true"
href="https://sites.google.com/site/sharmasrkcyamijala/"
target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
>
*********************************************************<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 15 Apr 2015 13:58:38 +0200<br>
From: Ludwig, Stephan <<a moz-do-not-send="true"
href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>><br>
Subject: [Pw_forum] pbe normconserving pseudopotentials for
Fe<br>
To: <a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>
<<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a moz-do-not-send="true"
href="mailto:zarafa.552e526e.5d27.77c024c719f1162d@mail-znode-ma3.rus.uni-stuttgart.de">zarafa.552e526e.5d27.77c024c719f1162d@mail-znode-ma3.rus.uni-stuttgart.de</a>><br>
<br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
?Hi,<br>
<br>
i want to do scf calculations on BaFe2As2. In order to find
a suitable ecutwwc I look for a convergency for<br>
<br>
the total energy with respect to the ecutwfc.<br>
<br>
Using an ultrasoft pseudopotential for iron
(Fe.pbe-nd-rrkjus.UPF) I achieved convergency without
problems.<br>
<br>
Unfortunately I whant to use the Yambo program to calculate
linear response. Therefore I need to use Normconserving
Pseudos.<br>
<br>
By using the normconserving pseudo Fe.pbe-sp-mt_gipaw.UPF I
can't achieve convergency, even not at ecutwfc of 460
(although I use the kgrid 8 8 8).<br>
<br>
I used this Pseudopotential already to simulate CaFe2As2. In
this case I achieved convergency (but it was on another
computer) but with a huge ecutwfc of 260.<br>
<br>
What's wrong with this Pseudopotential? Why is it not
suitable?<br>
<br>
<br>
<br>
Whould it be a better idea to use the Normconserving pseudo
Fe.pbe-mt_fhi.UPF? The Pseudopotential Fe.pbe-sp-hgh.UPF
would not be suitable since also I whant to have PDOS.<br>
<br>
Here you see my input-file<br>
<br>
<br>
<br>
<br>
<br>
&CONTROL<br>
title = 'BaFe2As2_20K' ,<br>
calculation = 'scf' ,<br>
wf_collect = .false. ,<br>
outdir = './' ,<br>
wfcdir = './',<br>
pseudo_dir = '/home/espresso-5.1/pseudo/' ,<br>
prefix = 'BaFe2As2_20K' ,<br>
<br>
/<br>
&SYSTEM<br>
ibrav = 10,<br>
A = 5.5742 ,<br>
B = 5.6146 ,<br>
C = 12.9453 ,<br>
cosAB = 0 ,<br>
cosAC = 0 ,<br>
cosBC = 0 ,<br>
nat = 5,<br>
ntyp = 3,<br>
ecutwfc = 460 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.02 ,<br>
smearing = 'gaussian' ,<br>
exxdiv_treatment = 'gygi-baldereschi' ,<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0D-8 ,<br>
/<br>
ATOMIC_SPECIES<br>
Ba 137.33000 Ba.pbe-mt_fhi.UPF<br>
Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF<br>
As 74.92200 As.pbe-hgh.UPF<br>
ATOMIC_POSITIONS angstrom<br>
Ba 0.000000000 0.000000000 0.000000000<br>
Fe 1.393550000 1.403650000 3.236325000<br>
Fe 1.393550000 4.210950000 3.236325000<br>
As 0.000000000 0.000000000 4.580047140<br>
As 0.000000000 0.000000000 8.365252860<br>
K_POINTS automatic<br>
8 8 8 0 0 0<br>
<br>
<br>
<br>
<br>
<br>
Thanks and Regards<br>
<br>
<br>
<br>
Stephan<br>
<br>
<br>
<br>
<br>
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------------------------------<br>
<br>
Message: 5<br>
Date: Wed, 15 Apr 2015 14:09:42 +0200<br>
From: Samuel Chang <<a moz-do-not-send="true"
href="mailto:k.chang@unibas.ch">k.chang@unibas.ch</a>><br>
Subject: Re: [Pw_forum] Energy mismatch in pw2casino<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a moz-do-not-send="true"
href="mailto:CADCzD8DgkK-_XxR0%2BdePs9HMHb5SMe_PEQmZY3V92hiRB5VO3Q@mail.gmail.com">CADCzD8DgkK-_XxR0+dePs9HMHb5SMe_PEQmZY3V92hiRB5VO3Q@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Paolo,<br>
<br>
Thanks for replying. I used casino2upf.x to convert casino
tabulated PPs to<br>
UPF format. But I don't think the problem comes from
pseudopotentials<br>
because the same error message can be reproduced with other
PPs/functionals.<br>
<br>
Best,<br>
Samuel<br>
<br>
On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi <<a
moz-do-not-send="true"
href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
wrote:<br>
<br>
> On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote:<br>
><br>
> > Error in routine pw2casino (1):<br>
> > Mismatch in computed energy<br>
><br>
> > H 1 H.UPF<br>
><br>
> which pseudopotential are you using?<br>
><br>
> P.<br>
><br>
> --<br>
> Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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------------------------------<br>
<br>
Message: 6<br>
Date: Wed, 15 Apr 2015 14:18:47 +0200<br>
From: Nicola Marzari <<a moz-do-not-send="true"
href="mailto:nicola.marzari@epfl.ch">nicola.marzari@epfl.ch</a>><br>
Subject: Re: [Pw_forum] pbe normconserving pseudopotentials
for Fe<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a moz-do-not-send="true"
href="mailto:552E5727.3020706@epfl.ch">552E5727.3020706@epfl.ch</a>><br>
Content-Type: text/plain; charset=UTF-8; format=flowed<br>
<br>
<br>
<br>
My suggestion would be to use the Gygi pseudopotential at
140 Ry of cutoff.<br>
<br>
You can find it here: <a moz-do-not-send="true"
href="http://www.quantum-simulation.org" target="_blank">http://www.quantum-simulation.org</a><br>
<br>
nicola<br>
<br>
<br>
<br>
<br>
On 15/04/2015 13:58, Ludwig, Stephan wrote:<br>
> ?Hi,<br>
><br>
> i want to do scf calculations on BaFe2As2. In order to
find a suitable<br>
> ecutwwc I look for a convergency for<br>
><br>
> the total energy with respect to the ecutwfc.<br>
><br>
> Using an ultrasoft pseudopotential for iron
(Fe.pbe-nd-rrkjus.UPF) I<br>
> achieved convergency without problems.<br>
><br>
> Unfortunately I whant to use the Yambo program to
calculate linear<br>
> response. Therefore I need to use Normconserving
Pseudos.<br>
><br>
> By using the normconserving pseudo
Fe.pbe-sp-mt_gipaw.UPF I can't<br>
> achieve convergency, even not at ecutwfc of 460
(although I use the<br>
> kgrid 8 8 8).<br>
><br>
> I used this Pseudopotential already to simulate
CaFe2As2. In this case I<br>
> achieved convergency (but it was on another computer)
but with a huge<br>
> ecutwfc of 260.<br>
><br>
> What's wrong with this Pseudopotential? Why is it not
suitable?<br>
><br>
><br>
> Whould it be a better idea to use the Normconserving
pseudo<br>
> Fe.pbe-mt_fhi.UPF? The Pseudopotential
Fe.pbe-sp-hgh.UPF would not be<br>
> suitable since also I whant to have PDOS.<br>
><br>
> Here you see my input-file<br>
><br>
><br>
><br>
> &CONTROL<br>
> title = 'BaFe2As2_20K' ,<br>
> calculation = 'scf' ,<br>
> wf_collect = .false. ,<br>
> outdir = './' ,<br>
> wfcdir = './',<br>
> pseudo_dir = '/home/espresso-5.1/pseudo/' ,<br>
> prefix = 'BaFe2As2_20K' ,<br>
><br>
> /<br>
> &SYSTEM<br>
> ibrav = 10,<br>
> A = 5.5742 ,<br>
> B = 5.6146 ,<br>
> C = 12.9453 ,<br>
> cosAB = 0 ,<br>
> cosAC = 0 ,<br>
> cosBC = 0 ,<br>
> nat = 5,<br>
> ntyp = 3,<br>
> ecutwfc = 460 ,<br>
> occupations = 'smearing' ,<br>
> degauss = 0.02 ,<br>
> smearing = 'gaussian' ,<br>
> exxdiv_treatment = 'gygi-baldereschi' ,<br>
> /<br>
> &ELECTRONS<br>
> conv_thr = 1.0D-8 ,<br>
> /<br>
> ATOMIC_SPECIES<br>
> Ba 137.33000 Ba.pbe-mt_fhi.UPF<br>
> Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF<br>
> As 74.92200 As.pbe-hgh.UPF<br>
> ATOMIC_POSITIONS angstrom<br>
> Ba 0.000000000 0.000000000 0.000000000<br>
> Fe 1.393550000 1.403650000 3.236325000<br>
> Fe 1.393550000 4.210950000 3.236325000<br>
> As 0.000000000 0.000000000 4.580047140<br>
> As 0.000000000 0.000000000 8.365252860<br>
> K_POINTS automatic<br>
> 8 8 8 0 0 0<br>
><br>
><br>
><br>
> Thanks and Regards<br>
><br>
><br>
> Stephan<br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</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>
<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Wed, 15 Apr 2015 16:55:41 +0200<br>
From: Paolo Giannozzi <<a moz-do-not-send="true"
href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] Energy mismatch in pw2casino<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a moz-do-not-send="true"
href="mailto:1429109741.11954.10.camel@fe12lx.fisica.uniud.it">1429109741.11954.10.camel@fe12lx.fisica.uniud.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Wed, 2015-04-15 at 14:09 +0200, Samuel Chang wrote:<br>
> Dear Paolo,<br>
><br>
><br>
> Thanks for replying. I used casino2upf.x to convert
casino tabulated<br>
> PPs to UPF format. But I don't think the problem comes
from<br>
> pseudopotentials because the same error message can be
reproduced with<br>
> other PPs/functionals.<br>
<br>
in fact it isn't related to a specific pseudopotential but a
specific<br>
option, assume_isolated = 'mt'. Likely it is just a problem
in the<br>
recalculation of energy terms, needed only for checking
purposes, that<br>
might not affect the final results. I cannot guarantee this,
though.<br>
<br>
Paolo<br>
<br>
><br>
> Best,<br>
> Samuel<br>
><br>
> On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi<br>
> <<a moz-do-not-send="true"
href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>>
wrote:<br>
> On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang
wrote:<br>
><br>
> > Error in routine pw2casino (1):<br>
> > Mismatch in computed energy<br>
><br>
> > H 1 H.UPF<br>
><br>
> which pseudopotential are you using?<br>
><br>
> P.<br>
><br>
> --<br>
> Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100
Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a moz-do-not-send="true"
href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>,
fax <a moz-do-not-send="true" href="tel:%2B39-0432-558222"
value="+390432558222">+39-0432-558222</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 8<br>
Date: Wed, 15 Apr 2015 21:59:16 +0530<br>
From: adwait mevada <<a moz-do-not-send="true"
href="mailto:adwait.mevada@gmail.com">adwait.mevada@gmail.com</a>><br>
Subject: [Pw_forum] extending a previous run<br>
To: <a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAK=tE4M=<a moz-do-not-send="true"
href="mailto:ySvA50zs_fyycaBVKwr3wUJuSERYrexHV75izG%2BhRg@mail.gmail.com">ySvA50zs_fyycaBVKwr3wUJuSERYrexHV75izG+hRg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear All QE-users,<br>
I have simulated a 10ps run of mg7zn3 system using pw.x<br>
I would like to continue the run from the previous run for<br>
another 5ps but I always get error stating the<br>
directory not found<br>
also<br>
RECOVER from restart file failed: file not found<br>
<br>
searching the forum i understood that i can restart only if<br>
the run stops cleanly<br>
for that the options are using prefix.EXIT file<br>
or<br>
using max_iterations<br>
<br>
if i create a prefix.EXIT file the run stops immediately,<br>
so i do not understand how that can be useful to me<br>
<br>
for max_iterations, it will work till the given iterations<br>
have been computed, but none for extending the previous<br>
run.<br>
<br>
based on the following link,<br>
i tried startingpot='file' and startingwfc='file' with<br>
restart_mode='restart'<br>
but still i got<br>
RECOVER from restart file failed: file not found<br>
and later<br>
Error in routine rdiaghg (139):<br>
S matrix not positive definite<br>
<br>
<a moz-do-not-send="true"
href="http://qe-forge.org/pipermail/pw_forum/2009-April/087092.html"
target="_blank">http://qe-forge.org/pipermail/pw_forum/2009-April/087092.html</a><br>
<br>
where am i going wrong?<br>
<br>
Is it possible to extend a previous run in pw.x?<br>
<br>
my input file is as follows:<br>
&control<br>
calculation='md' ! md, specifically
Born-Oppenheimer MD<br>
restart_mode='restart',<br>
dt=20, ! timestep, rydberg/atomic unit
of time<br>
nstep=10000, ! no of steps in MD run<br>
disk_io='high'<br>
prefix='berendsen-fd-10ps'<br>
/<br>
&system<br>
ibrav= 2, celldm(1)=30, nat= 10, ntyp= 2,<br>
ecutwfc = 30, nosym=.true.<br>
occupations='smearing', smearing='fd', degauss=0.02<br>
/<br>
&electrons<br>
electron_maxstep = 200<br>
conv_thr = 1.0d-8<br>
mixing_beta = 0.7<br>
startingpot='file'<br>
startingwfc='file'<br>
/<br>
&ions<br>
ion_dynamics='verlet'<br>
pot_extrapolation='second-order'<br>
wfc_extrapolation='second-order'<br>
ion_temperature="berendsen"<br>
tempw=500, nraise=10<br>
/<br>
ATOMIC_SPECIES<br>
Zn 65.38 Zn.pw91-n-van.UPF<br>
Mg 24.305 Mg.pw91-np-van.UPF<br>
ATOMIC_POSITIONS alat<br>
Mg 0.034308680 0.115367507 0.068399314<br>
Mg 0.358999462 -0.032803152 0.019554243<br>
Mg -0.002619457 0.305581653 0.032792757<br>
Mg 0.660325320 0.461864406 0.024558979<br>
Mg 0.027927515 -0.020114596 0.624013768<br>
Mg 0.245619843 -0.022260474 0.825669484<br>
Mg -0.006549893 0.947939260 0.179629588<br>
Zn 0.518669959 0.461130535 0.451741614<br>
Zn 0.255643233 0.281816920 0.236304480<br>
Zn 0.707675339 0.701477941 0.737335773<br>
K_POINTS gamma ! gamma point only<br>
<br>
--<br>
-Adwait Mevada<br>
Ph.D. Student,<br>
Gujarat University,<br>
Ahmedabad, Gujarat,India.<br>
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------------------------------<br>
<br>
Message: 9<br>
Date: Wed, 15 Apr 2015 17:05:55 +0000 (UTC)<br>
From: Jaret Qi <<a moz-do-not-send="true"
href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>><br>
Subject: [Pw_forum] restart neb<br>
To: "<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>"
<<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a moz-do-not-send="true"
href="mailto:241168984.3662297.1429117555002.JavaMail.yahoo@mail.yahoo.com">241168984.3662297.1429117555002.JavaMail.yahoo@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello,To use restart mode in neb calculations, what should I
change in the input file and what files should be exist from
the previous calculation.<br>
Thank you!<br>
Jaret<br>
<br>
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<br>
Message: 10<br>
Date: Thu, 16 Apr 2015 07:36:12 +0200<br>
From: Samuel Chang <<a moz-do-not-send="true"
href="mailto:k.chang@unibas.ch">k.chang@unibas.ch</a>><br>
Subject: Re: [Pw_forum] Energy mismatch in pw2casino<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a moz-do-not-send="true"
href="mailto:CADCzD8Dh8jYgExNoLknY0TePgxPPsFTBhtLUUr5qeD5ZwVFyZw@mail.gmail.com">CADCzD8Dh8jYgExNoLknY0TePgxPPsFTBhtLUUr5qeD5ZwVFyZw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Paolo,<br>
<br>
Thank you again for the comment! It seems the problem comes
from 'mt'<br>
periodic corrections. CASINO wavefunction file is generated
successfully<br>
with 'mp' correction, assume_isolated = 'mp'. I am now ready
for further<br>
testing.<br>
<br>
Best,<br>
Samuel<br>
<br>
On Wed, Apr 15, 2015 at 4:55 PM, Paolo Giannozzi <<a
moz-do-not-send="true"
href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
wrote:<br>
<br>
> On Wed, 2015-04-15 at 14:09 +0200, Samuel Chang wrote:<br>
> > Dear Paolo,<br>
> ><br>
> ><br>
> > Thanks for replying. I used casino2upf.x to
convert casino tabulated<br>
> > PPs to UPF format. But I don't think the problem
comes from<br>
> > pseudopotentials because the same error message
can be reproduced with<br>
> > other PPs/functionals.<br>
><br>
> in fact it isn't related to a specific pseudopotential
but a specific<br>
> option, assume_isolated = 'mt'. Likely it is just a
problem in the<br>
> recalculation of energy terms, needed only for checking
purposes, that<br>
> might not affect the final results. I cannot guarantee
this, though.<br>
><br>
> Paolo<br>
><br>
> ><br>
> > Best,<br>
> > Samuel<br>
> ><br>
> > On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi<br>
> > <<a moz-do-not-send="true"
href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>>
wrote:<br>
> > On Sun, 2015-04-12 at 17:59 +0200, Samuel
Chang wrote:<br>
> ><br>
> > > Error in routine pw2casino (1):<br>
> > > Mismatch in computed energy<br>
> ><br>
> > > H 1 H.UPF<br>
> ><br>
> > which pseudopotential are you using?<br>
> ><br>
> > P.<br>
> ><br>
> > --<br>
> > Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
> > Univ. Udine, via delle Scienze 208, 33100
Udine, Italy<br>
> > Phone +39-0432-558216, fax
+39-0432-558222<br>
> ><br>
> >
_______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
> --<br>
> Paolo Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone <a moz-do-not-send="true"
href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>,
fax <a moz-do-not-send="true" href="tel:%2B39-0432-558222"
value="+390432558222">+39-0432-558222</a><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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------------------------------<br>
<br>
Message: 11<br>
Date: Thu, 16 Apr 2015 09:10:16 +0200<br>
From: Winfred Mulwa <<a moz-do-not-send="true"
href="mailto:mulwawinfred@gmail.com">mulwawinfred@gmail.com</a>><br>
Subject: [Pw_forum] cif to pwi<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOH0W46KWwBkhTb+GuJ3s=<a moz-do-not-send="true"
href="mailto:pBZJxcRMZu7k89hX9ionFDEw2WWw@mail.gmail.com">pBZJxcRMZu7k89hX9ionFDEw2WWw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
Please somebody help, how do i convert the attached cif file<br>
to pwi.<br>
Regards<br>
Mulwa Winfred.<br>
D Phil Student, Computational Material Science Group,<br>
University of the Free State - QwaQwa,<br>
South Africa.<br>
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<br>
------------------------------<br>
<br>
Message: 12<br>
Date: Thu, 16 Apr 2015 15:50:19 +0800<br>
From: ?ric Germaneau <<a moz-do-not-send="true"
href="mailto:germaneau@sjtu.edu.cn">germaneau@sjtu.edu.cn</a>><br>
Subject: Re: [Pw_forum] cif to pwi<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a moz-do-not-send="true"
href="mailto:552F69BB.1050405@sjtu.edu.cn">552F69BB.1050405@sjtu.edu.cn</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Here are the structures in fractional coordinates using P1
symmetry.<br>
That may helps.<br>
<br>
On 04/16/2015 03:10 PM, Winfred Mulwa wrote:<br>
> Dear all,<br>
> Please somebody help, how do i convert the attached cif
file<br>
> to pwi.<br>
> Regards<br>
> Mulwa Winfred.<br>
> D Phil Student, Computational Material Science Group,<br>
> University of the Free State - QwaQwa,<br>
> South Africa.<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
?ric Germaneau (???), Specialist<br>
Center for High Performance Computing<br>
Shanghai Jiao Tong University<br>
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240
China<br>
<a moz-do-not-send="true"
href="mailto:M%3Agermaneau@sjtu.edu.cn">M:germaneau@sjtu.edu.cn</a>
P:<a moz-do-not-send="true" href="tel:%2B86-136-4161-6480"
value="+8613641616480">+86-136-4161-6480</a> W:<a
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target="_blank">http://hpc.sjtu.edu.cn</a><br>
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TITLE Zn Al2 O4<br>
CELL<br>
8.085400 8.085400 8.085400 90.000000 90.000000
90.000000<br>
SYMMETRY NUMBER 1<br>
SYMMETRY LABEL P1<br>
ATOMS<br>
NAME X Y Z<br>
Zn 0.125000 0.125000 0.125000<br>
Zn 0.875000 0.875000 0.875000<br>
Zn 0.625000 0.125000 0.625000<br>
Zn 0.375000 0.875000 0.375000<br>
Zn 0.125000 0.625000 0.625000<br>
Zn 0.875000 0.375000 0.375000<br>
Zn 0.625000 0.625000 0.125000<br>
Zn 0.375000 0.375000 0.875000<br>
Al 0.500000 0.500000 0.500000<br>
Al 0.250000 0.750000 0.000000<br>
Al 0.250000 0.750000 1.000000<br>
Al 0.750000 0.250000 0.000000<br>
Al 0.750000 0.250000 1.000000<br>
Al 0.750000 0.000000 0.250000<br>
Al 0.750000 1.000000 0.250000<br>
Al 0.250000 -0.000000 0.750000<br>
Al 0.250000 1.000000 0.750000<br>
Al 0.000000 0.250000 0.750000<br>
Al 1.000000 0.250000 0.750000<br>
Al 0.000000 0.750000 0.250000<br>
Al 1.000000 0.750000 0.250000<br>
Al 0.500000 0.000000 0.000000<br>
Al 0.500000 0.000000 1.000000<br>
Al 0.500000 1.000000 0.000000<br>
Al 0.500000 1.000000 1.000000<br>
Al 0.250000 0.250000 0.500000<br>
Al 0.750000 0.750000 0.500000<br>
Al 0.750000 0.500000 0.750000<br>
Al 0.250000 0.500000 0.250000<br>
Al 0.000000 0.500000 0.000000<br>
Al -0.000000 0.500000 1.000000<br>
Al 1.000000 0.500000 0.000000<br>
Al 1.000000 0.500000 1.000000<br>
Al 0.500000 0.250000 0.250000<br>
Al 0.500000 0.750000 0.750000<br>
Al 0.000000 0.000000 0.500000<br>
Al -0.000000 1.000000 0.500000<br>
Al 1.000000 0.000000 0.500000<br>
Al 1.000000 1.000000 0.500000<br>
O 0.264400 0.264400 0.264400<br>
O 0.735600 0.735600 0.735600<br>
O 0.485600 0.985600 0.764400<br>
O 0.514400 0.014400 0.235600<br>
O 0.985600 0.764400 0.485600<br>
O 0.014400 0.235600 0.514400<br>
O 0.764400 0.485600 0.985600<br>
O 0.235600 0.514400 0.014400<br>
O 0.014400 0.514400 0.235600<br>
O 0.985600 0.485600 0.764400<br>
O 0.514400 0.235600 0.014400<br>
O 0.485600 0.764400 0.985600<br>
O 0.235600 0.014400 0.514400<br>
O 0.764400 0.985600 0.485600<br>
O 0.264400 0.764400 0.764400<br>
O 0.735600 0.235600 0.235600<br>
O 0.485600 0.485600 0.264400<br>
O 0.514400 0.514400 0.735600<br>
O 0.985600 0.264400 0.985600<br>
O 0.014400 0.735600 0.014400<br>
O 0.014400 0.014400 0.735600<br>
O 0.985600 0.985600 0.264400<br>
O 0.514400 0.735600 0.514400<br>
O 0.485600 0.264400 0.485600<br>
O 0.764400 0.264400 0.764400<br>
O 0.235600 0.735600 0.235600<br>
O 0.264400 0.485600 0.485600<br>
O 0.735600 0.514400 0.514400<br>
O 0.735600 0.014400 0.014400<br>
O 0.264400 0.985600 0.985600<br>
O 0.764400 0.764400 0.264400<br>
O 0.235600 0.235600 0.735600<br>
EOF<br>
<br>
------------------------------<br>
<br>
Message: 13<br>
Date: Thu, 16 Apr 2015 08:54:19 +0100<br>
From: "H.Benaissa" <<a moz-do-not-send="true"
href="mailto:ben_usto@yahoo.fr">ben_usto@yahoo.fr</a>><br>
Subject: [Pw_forum] QE-GPU<br>
To: <a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a moz-do-not-send="true"
href="mailto:1429170859.86863.YahooMailBasic@web172804.mail.ir2.yahoo.com">1429170859.86863.YahooMailBasic@web172804.mail.ir2.yahoo.com</a>><br>
Content-Type: text/plain; charset=utf-8<br>
<br>
Hi,<br>
can we use a graphic card of 5.2 compute capability to run
QE-GPU calculation<br>
<br>
thank you in advance<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 14<br>
Date: Thu, 16 Apr 2015 10:47:51 +0200<br>
From: Carsten Fortmann <<a moz-do-not-send="true"
href="mailto:carsten.fortmann@quantumwise.com">carsten.fortmann@quantumwise.com</a>><br>
Subject: Re: [Pw_forum] pp generation<br>
To: <a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a moz-do-not-send="true"
href="mailto:552F7737.1060609@quantumwise.com">552F7737.1060609@quantumwise.com</a>><br>
Content-Type: text/plain; charset=windows-1252<br>
<br>
hi timothy,<br>
please provide your input file and any output/error messages
you obtain<br>
from running ld1.x on it.<br>
<br>
carsten<br>
<br>
On 04/14/2015 02:35 PM, TIMOTHY UTO wrote:<br>
> please i need help on the generation of pseudo files. i
went through the book 'NOTES ON PSEUDOPOTENTIAL GENERATION'
by Paolo Giannozzi and i try to run the example on Ti but i
was having error message despite modifying the input file
base on the LD1.X_INPUT FILE. i was still having the same
message. i ran an Al example in which i obtain some
readings. how can i test if what is generated is right also.
thanks<br>
><br>
> UTO timothy<br>
> phd candidate UI<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
--<br>
Carsten Fortmann<br>
Scientific Software Developer<br>
QuantumWise A/S<br>
Lers? Parkalle<br>
2100 Copenhagen<br>
Denmark<br>
<br>
Phone: <a moz-do-not-send="true"
href="tel:%2B45%20699%2001%20888" value="+4569901888">+45
699 01 888</a><br>
Fax: <a moz-do-not-send="true"
href="tel:%2B45%20698%2002%20801" value="+4569802801">+45
698 02 801</a><br>
skype: carsten.fortmann<br>
<br>
<br>
------------------------------<br>
<br>
Message: 15<br>
Date: Thu, 16 Apr 2015 11:00:06 +0200<br>
From: Carlo Nervi <<a moz-do-not-send="true"
href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a>><br>
Subject: Re: [Pw_forum] cif to pwi<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAPWCqg5rBmFqeDtw1NBo6=sq6qt-dDCJzYE=bd+MNEjHp9=<a
moz-do-not-send="true" href="mailto:OKg@mail.gmail.com">OKg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
By using the cif2qe.sh utilty you can converto cif to in
file format.<br>
However, your cif file contains a line "_atom_site_label"
that should be<br>
changed to "_atom_site_type_symbol", otherwise you cif2qe.sh
cannot<br>
recognize the atomic symbols (labels can be anything).<br>
Hope this helps,<br>
<br>
Carlo<br>
<br>
Below you find my output:<br>
<br>
! Generated by using cif2qe Version 1.2 - Date: Thu Apr 16
10:52:32 CEST<br>
2015<br>
! _symmetry_space_group_name_H-M =<br>
! _symmetry_Int_Tables_number =<br>
! _symmetry_cell_setting =<br>
! a=8.0854 b=8.0854 c=8.0854 alpha=90 beta=90 gamma=90<br>
! Found by cif2qe: lattice = cubic Space group = ibrav
= 0<br>
!<br>
!<br>
! Symmetry found:<br>
! 1 x,y,z [x] [y] [z]<br>
! 2 x,1/2+y,1/2+z [x] [1/2+y]
[1/2+z]<br>
! 3 1/2+x,y,1/2+z [1/2+x] [y]
[1/2+z]<br>
! 4 1/2+x,1/2+y,z [1/2+x] [1/2+y]
[z]<br>
! 5 3/4+z,1/2-x,1/4+y [3/4+z] [1/2-x]
[1/4+y]<br>
! 6 3/4+z,-x,3/4+y [3/4+z] [-x]
[3/4+y]<br>
! 7 1/4+z,1/2-x,3/4+y [1/4+z] [1/2-x]
[3/4+y]<br>
! 8 1/4+z,-x,1/4+y [1/4+z] [-x]
[1/4+y]<br>
! 9 3/4-y,1/2+z,1/4-x [3/4-y] [1/2+z]
[1/4-x]<br>
! 10 3/4-y,+z,3/4-x [3/4-y] [+z]
[3/4-x]<br>
! 11 1/4-y,1/2+z,3/4-x [1/4-y] [1/2+z]
[3/4-x]<br>
! 12 1/4-y,+z,1/4-x [1/4-y] [+z]
[1/4-x]<br>
! 13 3/4+x,1/2-y,1/4+z [3/4+x] [1/2-y]
[1/4+z]<br>
! 14 3/4+x,-y,3/4+z [3/4+x] [-y]
[3/4+z]<br>
! 15 1/4+x,1/2-y,3/4+z [1/4+x] [1/2-y]
[3/4+z]<br>
! 16 1/4+x,-y,1/4+z [1/4+x] [-y]
[1/4+z]<br>
! 17 3/4-z,1/2+x,1/4-y [3/4-z] [1/2+x]
[1/4-y]<br>
! 18 3/4-z,+x,3/4-y [3/4-z] [+x]
[3/4-y]<br>
! 19 1/4-z,1/2+x,3/4-y [1/4-z] [1/2+x]
[3/4-y]<br>
! 20 1/4-z,+x,1/4-y [1/4-z] [+x]
[1/4-y]<br>
! 21 3/4+y,1/2-z,1/4+x [3/4+y] [1/2-z]
[1/4+x]<br>
! 22 3/4+y,-z,3/4+x [3/4+y] [-z]
[3/4+x]<br>
! 23 1/4+y,1/2-z,3/4+x [1/4+y] [1/2-z]
[3/4+x]<br>
! 24 1/4+y,-z,1/4+x [1/4+y] [-z]
[1/4+x]<br>
! 25 3/4-x,1/2+y,1/4-z [3/4-x] [1/2+y]
[1/4-z]<br>
! 26 3/4-x,+y,3/4-z [3/4-x] [+y]
[3/4-z]<br>
! 27 1/4-x,1/2+y,3/4-z [1/4-x] [1/2+y]
[3/4-z]<br>
! 28 1/4-x,+y,1/4-z [1/4-x] [+y]
[1/4-z]<br>
! 29 1/2+x,3/4-z,1/4-y [1/2+x] [3/4-z]
[1/4-y]<br>
! 30 1/2+x,1/4-z,3/4-y [1/2+x] [1/4-z]
[3/4-y]<br>
! 31 +x,3/4-z,3/4-y [+x] [3/4-z]
[3/4-y]<br>
! 32 +x,1/4-z,1/4-y [+x] [1/4-z]
[1/4-y]<br>
! 33 1/2-z,3/4+y,1/4+x [1/2-z] [3/4+y]
[1/4+x]<br>
! 34 1/2-z,1/4+y,3/4+x [1/2-z] [1/4+y]
[3/4+x]<br>
! 35 -z,3/4+y,3/4+x [-z] [3/4+y]
[3/4+x]<br>
! 36 -z,1/4+y,1/4+x [-z] [1/4+y]
[1/4+x]<br>
! 37 1/2+y,3/4-x,1/4-z [1/2+y] [3/4-x]
[1/4-z]<br>
! 38 1/2+y,1/4-x,3/4-z [1/2+y] [1/4-x]
[3/4-z]<br>
! 39 +y,3/4-x,3/4-z [+y] [3/4-x]
[3/4-z]<br>
! 40 +y,1/4-x,1/4-z [+y] [1/4-x]
[1/4-z]<br>
! 41 1/2-x,3/4+z,1/4+y [1/2-x] [3/4+z]
[1/4+y]<br>
! 42 1/2-x,1/4+z,3/4+y [1/2-x] [1/4+z]
[3/4+y]<br>
! 43 -x,3/4+z,3/4+y [-x] [3/4+z]
[3/4+y]<br>
! 44 -x,1/4+z,1/4+y [-x] [1/4+z]
[1/4+y]<br>
! 45 1/2+z,3/4-y,1/4-x [1/2+z] [3/4-y]
[1/4-x]<br>
! 46 1/2+z,1/4-y,3/4-x [1/2+z] [1/4-y]
[3/4-x]<br>
! 47 +z,3/4-y,3/4-x [+z] [3/4-y]
[3/4-x]<br>
! 48 +z,1/4-y,1/4-x [+z] [1/4-y]
[1/4-x]<br>
! 49 1/2-y,3/4+x,1/4+z [1/2-y] [3/4+x]
[1/4+z]<br>
! 50 1/2-y,1/4+x,3/4+z [1/2-y] [1/4+x]
[3/4+z]<br>
! 51 -y,3/4+x,3/4+z [-y] [3/4+x]
[3/4+z]<br>
! 52 -y,1/4+x,1/4+z [-y] [1/4+x]
[1/4+z]<br>
! 53 x,1/2+z,1/2+y [x] [1/2+z]
[1/2+y]<br>
! 54 x,+z,+y [x] [+z] [+y]<br>
! 55 1/2+x,1/2+z,+y [1/2+x] [1/2+z]
[+y]<br>
! 56 1/2+x,+z,1/2+y [1/2+x] [+z]
[1/2+y]<br>
! 57 -z,1/2-y,1/2-x [-z] [1/2-y]
[1/2-x]<br>
! 58 -z,-y,-x [-z] [-y] [-x]<br>
! 59 1/2-z,1/2-y,-x [1/2-z] [1/2-y]
[-x]<br>
! 60 1/2-z,-y,1/2-x [1/2-z] [-y]
[1/2-x]<br>
! 61 y,1/2+x,1/2+z [y] [1/2+x]
[1/2+z]<br>
! 62 y,+x,+z [y] [+x] [+z]<br>
! 63 1/2+y,1/2+x,+z [1/2+y] [1/2+x]
[+z]<br>
! 64 1/2+y,+x,1/2+z [1/2+y] [+x]
[1/2+z]<br>
! 65 -x,1/2-z,1/2-y [-x] [1/2-z]
[1/2-y]<br>
! 66 -x,-z,-y [-x] [-z] [-y]<br>
! 67 1/2-x,1/2-z,-y [1/2-x] [1/2-z]
[-y]<br>
! 68 1/2-x,-z,1/2-y [1/2-x] [-z]
[1/2-y]<br>
! 69 z,1/2+y,1/2+x [z] [1/2+y]
[1/2+x]<br>
! 70 z,+y,+x [z] [+y] [+x]<br>
! 71 1/2+z,1/2+y,+x [1/2+z] [1/2+y]
[+x]<br>
! 72 1/2+z,+y,1/2+x [1/2+z] [+y]
[1/2+x]<br>
! 73 -y,1/2-x,1/2-z [-y] [1/2-x]
[1/2-z]<br>
! 74 -y,-x,-z [-y] [-x] [-z]<br>
! 75 1/2-y,1/2-x,-z [1/2-y] [1/2-x]
[-z]<br>
! 76 1/2-y,-x,1/2-z [1/2-y] [-x]
[1/2-z]<br>
! 77 3/4+z,1/4+x,1/2-y [3/4+z] [1/4+x]
[1/2-y]<br>
! 78 3/4+z,3/4+x,-y [3/4+z] [3/4+x]
[-y]<br>
! 79 1/4+z,1/4+x,-y [1/4+z] [1/4+x]
[-y]<br>
! 80 1/4+z,3/4+x,1/2-y [1/4+z] [3/4+x]
[1/2-y]<br>
! 81 3/4-y,1/4-z,1/2+x [3/4-y] [1/4-z]
[1/2+x]<br>
! 82 3/4-y,3/4-z,+x [3/4-y] [3/4-z]
[+x]<br>
! 83 1/4-y,1/4-z,+x [1/4-y] [1/4-z]
[+x]<br>
! 84 1/4-y,3/4-z,1/2+x [1/4-y] [3/4-z]
[1/2+x]<br>
! 85 3/4+x,1/4+y,1/2-z [3/4+x] [1/4+y]
[1/2-z]<br>
! 86 3/4+x,3/4+y,-z [3/4+x] [3/4+y]
[-z]<br>
! 87 1/4+x,1/4+y,-z [1/4+x] [1/4+y]
[-z]<br>
! 88 1/4+x,3/4+y,1/2-z [1/4+x] [3/4+y]
[1/2-z]<br>
! 89 3/4-z,1/4-x,1/2+y [3/4-z] [1/4-x]
[1/2+y]<br>
! 90 3/4-z,3/4-x,+y [3/4-z] [3/4-x]
[+y]<br>
! 91 1/4-z,1/4-x,+y [1/4-z] [1/4-x]
[+y]<br>
! 92 1/4-z,3/4-x,1/2+y [1/4-z] [3/4-x]
[1/2+y]<br>
! 93 3/4+y,1/4+z,1/2-x [3/4+y] [1/4+z]
[1/2-x]<br>
! 94 3/4+y,3/4+z,-x [3/4+y] [3/4+z]
[-x]<br>
! 95 1/4+y,1/4+z,-x [1/4+y] [1/4+z]
[-x]<br>
! 96 1/4+y,3/4+z,1/2-x [1/4+y] [3/4+z]
[1/2-x]<br>
! 97 3/4-x,1/4-y,1/2+z [3/4-x] [1/4-y]
[1/2+z]<br>
! 98 3/4-x,3/4-y,+z [3/4-x] [3/4-y]
[+z]<br>
! 99 1/4-x,1/4-y,+z [1/4-x] [1/4-y]
[+z]<br>
! 100 1/4-x,3/4-y,1/2+z [1/4-x] [3/4-y]
[1/2+z]<br>
! 101 -z,3/4+x,3/4+y [-z] [3/4+x]
[3/4+y]<br>
! 102 -z,1/4+x,1/4+y [-z] [1/4+x]
[1/4+y]<br>
! 103 1/2-z,3/4+x,1/4+y [1/2-z] [3/4+x]
[1/4+y]<br>
! 104 1/2-z,1/4+x,3/4+y [1/2-z] [1/4+x]
[3/4+y]<br>
! 105 y,3/4-z,3/4-x [y] [3/4-z]
[3/4-x]<br>
! 106 y,1/4-z,1/4-x [y] [1/4-z]
[1/4-x]<br>
! 107 1/2+y,3/4-z,1/4-x [1/2+y] [3/4-z]
[1/4-x]<br>
! 108 1/2+y,1/4-z,3/4-x [1/2+y] [1/4-z]
[3/4-x]<br>
! 109 -x,3/4+y,3/4+z [-x] [3/4+y]
[3/4+z]<br>
! 110 -x,1/4+y,1/4+z [-x] [1/4+y]
[1/4+z]<br>
! 111 1/2-x,3/4+y,1/4+z [1/2-x] [3/4+y]
[1/4+z]<br>
! 112 1/2-x,1/4+y,3/4+z [1/2-x] [1/4+y]
[3/4+z]<br>
! 113 z,3/4-x,3/4-y [z] [3/4-x]
[3/4-y]<br>
! 114 z,1/4-x,1/4-y [z] [1/4-x]
[1/4-y]<br>
! 115 1/2+z,3/4-x,1/4-y [1/2+z] [3/4-x]
[1/4-y]<br>
! 116 1/2+z,1/4-x,3/4-y [1/2+z] [1/4-x]
[3/4-y]<br>
! 117 -y,3/4+z,3/4+x [-y] [3/4+z]
[3/4+x]<br>
! 118 -y,1/4+z,1/4+x [-y] [1/4+z]
[1/4+x]<br>
! 119 1/2-y,3/4+z,1/4+x [1/2-y] [3/4+z]
[1/4+x]<br>
! 120 1/2-y,1/4+z,3/4+x [1/2-y] [1/4+z]
[3/4+x]<br>
! 121 x,3/4-y,3/4-z [x] [3/4-y]
[3/4-z]<br>
! 122 x,1/4-y,1/4-z [x] [1/4-y]
[1/4-z]<br>
! 123 1/2+x,3/4-y,1/4-z [1/2+x] [3/4-y]
[1/4-z]<br>
! 124 1/2+x,1/4-y,3/4-z [1/2+x] [1/4-y]
[3/4-z]<br>
! 125 1/4-x,1/2+z,3/4-y [1/4-x] [1/2+z]
[3/4-y]<br>
! 126 1/4-x,+z,1/4-y [1/4-x] [+z]
[1/4-y]<br>
! 127 3/4-x,1/2+z,1/4-y [3/4-x] [1/2+z]
[1/4-y]<br>
! 128 3/4-x,+z,3/4-y [3/4-x] [+z]
[3/4-y]<br>
! 129 1/4+z,1/2-y,3/4+x [1/4+z] [1/2-y]
[3/4+x]<br>
! 130 1/4+z,-y,1/4+x [1/4+z] [-y]
[1/4+x]<br>
! 131 3/4+z,1/2-y,1/4+x [3/4+z] [1/2-y]
[1/4+x]<br>
! 132 3/4+z,-y,3/4+x [3/4+z] [-y]
[3/4+x]<br>
! 133 1/4-y,1/2+x,3/4-z [1/4-y] [1/2+x]
[3/4-z]<br>
! 134 1/4-y,+x,1/4-z [1/4-y] [+x]
[1/4-z]<br>
! 135 3/4-y,1/2+x,1/4-z [3/4-y] [1/2+x]
[1/4-z]<br>
! 136 3/4-y,+x,3/4-z [3/4-y] [+x]
[3/4-z]<br>
! 137 1/4+x,1/2-z,3/4+y [1/4+x] [1/2-z]
[3/4+y]<br>
! 138 1/4+x,-z,1/4+y [1/4+x] [-z]
[1/4+y]<br>
! 139 3/4+x,1/2-z,1/4+y [3/4+x] [1/2-z]
[1/4+y]<br>
! 140 3/4+x,-z,3/4+y [3/4+x] [-z]
[3/4+y]<br>
! 141 1/4-z,1/2+y,3/4-x [1/4-z] [1/2+y]
[3/4-x]<br>
! 142 1/4-z,+y,1/4-x [1/4-z] [+y]
[1/4-x]<br>
! 143 3/4-z,1/2+y,1/4-x [3/4-z] [1/2+y]
[1/4-x]<br>
! 144 3/4-z,+y,3/4-x [3/4-z] [+y]
[3/4-x]<br>
! 145 1/4+y,1/2-x,3/4+z [1/4+y] [1/2-x]
[3/4+z]<br>
! 146 1/4+y,-x,1/4+z [1/4+y] [-x]
[1/4+z]<br>
! 147 3/4+y,1/2-x,1/4+z [3/4+y] [1/2-x]
[1/4+z]<br>
! 148 3/4+y,-x,3/4+z [3/4+y] [-x]
[3/4+z]<br>
! 149 3/4-x,3/4-z,y [3/4-x] [3/4-z]
[y]<br>
! 150 3/4-x,1/4-z,1/2+y [3/4-x] [1/4-z]
[1/2+y]<br>
! 151 1/4-x,3/4-z,1/2+y [1/4-x] [3/4-z]
[1/2+y]<br>
! 152 1/4-x,1/4-z,y [1/4-x] [1/4-z]
[y]<br>
! 153 3/4+z,3/4+y,-x [3/4+z] [3/4+y]
[-x]<br>
! 154 3/4+z,1/4+y,1/2-x [3/4+z] [1/4+y]
[1/2-x]<br>
! 155 1/4+z,3/4+y,1/2-x [1/4+z] [3/4+y]
[1/2-x]<br>
! 156 1/4+z,1/4+y,-x [1/4+z] [1/4+y]
[-x]<br>
! 157 3/4-y,3/4-x,z [3/4-y] [3/4-x]
[z]<br>
! 158 3/4-y,1/4-x,1/2+z [3/4-y] [1/4-x]
[1/2+z]<br>
! 159 1/4-y,3/4-x,1/2+z [1/4-y] [3/4-x]
[1/2+z]<br>
! 160 1/4-y,1/4-x,z [1/4-y] [1/4-x]
[z]<br>
! 161 3/4+x,3/4+z,-y [3/4+x] [3/4+z]
[-y]<br>
! 162 3/4+x,1/4+z,1/2-y [3/4+x] [1/4+z]
[1/2-y]<br>
! 163 1/4+x,3/4+z,1/2-y [1/4+x] [3/4+z]
[1/2-y]<br>
! 164 1/4+x,1/4+z,-y [1/4+x] [1/4+z]
[-y]<br>
! 165 3/4-z,3/4-y,x [3/4-z] [3/4-y]
[x]<br>
! 166 3/4-z,1/4-y,1/2+x [3/4-z] [1/4-y]
[1/2+x]<br>
! 167 1/4-z,3/4-y,1/2+x [1/4-z] [3/4-y]
[1/2+x]<br>
! 168 1/4-z,1/4-y,x [1/4-z] [1/4-y]
[x]<br>
! 169 3/4+y,3/4+x,-z [3/4+y] [3/4+x]
[-z]<br>
! 170 3/4+y,1/4+x,1/2-z [3/4+y] [1/4+x]
[1/2-z]<br>
! 171 1/4+y,3/4+x,1/2-z [1/4+y] [3/4+x]
[1/2-z]<br>
! 172 1/4+y,1/4+x,-z [1/4+y] [1/4+x]
[-z]<br>
! 173 -z,-x,-y [-z] [-x] [-y]<br>
! 174 -z,1/2-x,1/2-y [-z] [1/2-x]
[1/2-y]<br>
! 175 1/2-z,-x,1/2-y [1/2-z] [-x]
[1/2-y]<br>
! 176 1/2-z,1/2-x,-y [1/2-z] [1/2-x]
[-y]<br>
! 177 y,z,x [y] [z] [x]<br>
! 178 y,1/2+z,1/2+x [y] [1/2+z]
[1/2+x]<br>
! 179 1/2+y,z,1/2+x [1/2+y] [z]
[1/2+x]<br>
! 180 1/2+y,1/2+z,x [1/2+y] [1/2+z]
[x]<br>
! 181 -x,-y,-z [-x] [-y] [-z]<br>
! 182 -x,1/2-y,1/2-z [-x] [1/2-y]
[1/2-z]<br>
! 183 1/2-x,-y,1/2-z [1/2-x] [-y]
[1/2-z]<br>
! 184 1/2-x,1/2-y,-z [1/2-x] [1/2-y]
[-z]<br>
! 185 z,x,y [z] [x] [y]<br>
! 186 z,1/2+x,1/2+y [z] [1/2+x]
[1/2+y]<br>
! 187 1/2+z,x,1/2+y [1/2+z] [x]
[1/2+y]<br>
! 188 1/2+z,1/2+x,y [1/2+z] [1/2+x]
[y]<br>
! 189 -y,-z,-x [-y] [-z] [-x]<br>
! 190 -y,1/2-z,1/2-x [-y] [1/2-z]
[1/2-x]<br>
! 191 1/2-y,-z,1/2-x [1/2-y] [-z]
[1/2-x]<br>
! 192 1/2-y,1/2-z,-x [1/2-y] [1/2-z]
[-x]<br>
&CONTROL<br>
title = 'win3'<br>
calculation = 'relax'<br>
restart_mode = 'from_scratch'<br>
outdir = './1'<br>
pseudo_dir = '../PP/atompaw'<br>
prefix = 'win3'<br>
disk_io = 'none'<br>
verbosity = 'default'<br>
etot_conv_thr = 0.0001<br>
forc_conv_thr = 0.001<br>
nstep = 400<br>
tstress = .true.<br>
tprnfor = .true.<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
nat = 56<br>
ntyp = 3<br>
ecutwfc = 60<br>
ecutrho = 480<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 200<br>
conv_thr = 1.0D-7<br>
diago_thr_init = 1e-4<br>
startingpot = 'atomic'<br>
startingwfc = 'atomic'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.5<br>
mixing_ndim = 8<br>
diagonalization = 'david'<br>
/<br>
&IONS<br>
ion_dynamics = 'bfgs'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Zn 65.3900000000 Zn.pw86pbe-n-kjpaw_psl.1.0.0.UPF<br>
Al 26.9815000000 Al.pw86pbe-n-kjpaw_psl.1.0.0.UPF<br>
O 15.9994000000 O.pw86pbe-n-kjpaw_psl.1.0.0.UPF<br>
<br>
ATOMIC_POSITIONS crystal<br>
Zn 0.12500000000000 0.12500000000000
0.12500000000000<br>
Zn 0.12500000000000 0.62500000000000
0.62500000000000<br>
Zn 0.62500000000000 0.12500000000000
0.62500000000000<br>
Zn 0.62500000000000 0.62500000000000
0.12500000000000<br>
Zn 0.87500000000000 0.37500000000000
0.37500000000000<br>
Zn 0.87500000000000 0.87500000000000
0.87500000000000<br>
Zn 0.37500000000000 0.37500000000000
0.87500000000000<br>
Zn 0.37500000000000 0.87500000000000
0.37500000000000<br>
Al 0.50000000000000 0.50000000000000
0.50000000000000<br>
Al 0.50000000000000 0.00000000000000
0.00000000000000<br>
Al 0.00000000000000 0.50000000000000
0.00000000000000<br>
Al 0.00000000000000 0.00000000000000
0.50000000000000<br>
Al 0.25000000000000 0.00000000000000
0.75000000000000<br>
Al 0.25000000000000 0.50000000000000
0.25000000000000<br>
Al 0.75000000000000 0.00000000000000
0.25000000000000<br>
Al 0.75000000000000 0.50000000000000
0.75000000000000<br>
Al 0.00000000000000 0.25000000000000
0.75000000000000<br>
Al 0.00000000000000 0.75000000000000
0.25000000000000<br>
Al 0.50000000000000 0.25000000000000
0.25000000000000<br>
Al 0.50000000000000 0.75000000000000
0.75000000000000<br>
Al 0.25000000000000 0.75000000000000
0.00000000000000<br>
Al 0.25000000000000 0.25000000000000
0.50000000000000<br>
Al 0.75000000000000 0.75000000000000
0.50000000000000<br>
Al 0.75000000000000 0.25000000000000
0.00000000000000<br>
O 0.26440000000000 0.26440000000000
0.26440000000000<br>
O 0.26440000000000 0.76440000000000
0.76440000000000<br>
O 0.76440000000000 0.26440000000000
0.76440000000000<br>
O 0.76440000000000 0.76440000000000
0.26440000000000<br>
O 0.01440000000000 0.23560000000000
0.51440000000000<br>
O 0.01440000000000 0.73560000000000
0.01440000000000<br>
O 0.51440000000000 0.23560000000000
0.01440000000000<br>
O 0.51440000000000 0.73560000000000
0.51440000000000<br>
O 0.48560000000000 0.76440000000000
0.98560000000000<br>
O 0.48560000000000 0.26440000000000
0.48560000000000<br>
O 0.98560000000000 0.76440000000000
0.48560000000000<br>
O 0.98560000000000 0.26440000000000
0.98560000000000<br>
O 0.76440000000000 0.48560000000000
0.98560000000000<br>
O 0.76440000000000 0.98560000000000
0.48560000000000<br>
O 0.26440000000000 0.48560000000000
0.48560000000000<br>
O 0.26440000000000 0.98560000000000
0.98560000000000<br>
O 0.23560000000000 0.01440000000000
0.51440000000000<br>
O 0.23560000000000 0.51440000000000
0.01440000000000<br>
O 0.73560000000000 0.01440000000000
0.01440000000000<br>
O 0.73560000000000 0.51440000000000
0.51440000000000<br>
O 0.73560000000000 0.23560000000000
0.23560000000000<br>
O 0.73560000000000 0.73560000000000
0.73560000000000<br>
O 0.23560000000000 0.23560000000000
0.73560000000000<br>
O 0.23560000000000 0.73560000000000
0.23560000000000<br>
O 0.01440000000000 0.51440000000000
0.23560000000000<br>
O 0.01440000000000 0.01440000000000
0.73560000000000<br>
O 0.51440000000000 0.51440000000000
0.73560000000000<br>
O 0.51440000000000 0.01440000000000
0.23560000000000<br>
O 0.48560000000000 0.98560000000000
0.76440000000000<br>
O 0.48560000000000 0.48560000000000
0.26440000000000<br>
O 0.98560000000000 0.98560000000000
0.26440000000000<br>
O 0.98560000000000 0.48560000000000
0.76440000000000<br>
<br>
K_POINTS automatic<br>
2 2 2 0 0 0<br>
<br>
CELL_PARAMETERS<br>
15.27919160755835 0.00000000000000
0.00000000000000<br>
0.00000000000000 15.27919160755835
0.00000000000000<br>
0.00000000000000 0.00000000000000
15.27919160755835<br>
<br>
<br>
<br>
<br>
2015-04-16 9:50 GMT+02:00 ?ric Germaneau <<a
moz-do-not-send="true" href="mailto:germaneau@sjtu.edu.cn">germaneau@sjtu.edu.cn</a>>:<br>
<br>
> Here are the structures in fractional coordinates
using P1 symmetry.<br>
> That may helps.<br>
><br>
><br>
> On 04/16/2015 03:10 PM, Winfred Mulwa wrote:<br>
><br>
> Dear all,<br>
> Please somebody help, how do i convert the attached
cif file<br>
> to pwi.<br>
> Regards<br>
> Mulwa Winfred.<br>
> D Phil Student, Computational Material Science Group,<br>
> University of the Free State - QwaQwa,<br>
> South Africa.<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing <a class="moz-txt-link-abbreviated" href="mailto:listPw_forum@pwscf.orghttp://">listPw_forum@pwscf.orghttp://</a><a
moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
> --<br>
> ?ric Germaneau (???), Specialist<br>
> Center for High Performance Computing<br>
> Shanghai Jiao Tong University<br>
> Room 205 Network Center, 800 Dongchuan Road, Shanghai
200240 China<br>
> <a moz-do-not-send="true"
href="mailto:M%3Agermaneau@sjtu.edu.cn">M:germaneau@sjtu.edu.cn</a>
P:+86-136-4161-6480 W:<a moz-do-not-send="true"
href="http://hpc.sjtu.edu.cn" target="_blank">http://hpc.sjtu.edu.cn</a><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a moz-do-not-send="true"
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href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
<br>
------------------------------------------------------------<br>
Prof. Carlo Nervi <a moz-do-not-send="true"
href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a>
Tel:+39 0116707507/8<br>
Fax: +39 0116707855 - Dipartimento di Chimica, via<br>
P. Giuria 7, 10125 Torino, Italy. <a
moz-do-not-send="true" href="http://lem.ch.unito.it/"
target="_blank">http://lem.ch.unito.it/</a><br>
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------------------------------<br>
<br>
Message: 16<br>
Date: Thu, 16 Apr 2015 10:16:40 +0100<br>
From: Filippo Spiga <<a moz-do-not-send="true"
href="mailto:spiga.filippo@gmail.com">spiga.filippo@gmail.com</a>><br>
Subject: Re: [Pw_forum] QE-GPU<br>
To: PWSCF Forum <<a moz-do-not-send="true"
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a moz-do-not-send="true"
href="mailto:67D37FA4-D606-4F1D-BA11-0801C3B527C0@gmail.com">67D37FA4-D606-4F1D-BA11-0801C3B527C0@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8<br>
<br>
Dear H.Benaissa,<br>
<br>
with a manual hack the code will compile and run but Maxwell
cards have poor double precision support. Assuming that you
will not hit constrains due to limited about of memory on
the card, I doubt you will see any acceleration.<br>
<br>
My suggestion is to run using a TESLA computing product
(K20, K40 or K80).<br>
<br>
F<br>
<br>
On Apr 16, 2015, at 8:54 AM, H.Benaissa <<a
moz-do-not-send="true" href="mailto:ben_usto@yahoo.fr">ben_usto@yahoo.fr</a>>
wrote:<br>
> Hi,<br>
> can we use a graphic card of 5.2 compute capability to
run QE-GPU calculation<br>
><br>
> thank you in advance<br>
<br>
--<br>
Mr. Filippo SPIGA, M.Sc.<br>
<a moz-do-not-send="true" href="http://filippospiga.info"
target="_blank">http://filippospiga.info</a> ~ skype:
filippo.spiga<br>
<br>
?Nobody will drive us out of Cantor's paradise.? ~ David
Hilbert<br>
<br>
*****<br>
Disclaimer: "Please note this message and any attachments
are CONFIDENTIAL and may be privileged or otherwise
protected from disclosure. The contents are not to be
disclosed to anyone other than the addressee. Unauthorized
recipients are requested to preserve this confidentiality
and to advise the sender immediately of any error in
transmission."<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
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<br>
End of Pw_forum Digest, Vol 93, Issue 16<br>
****************************************<br>
</blockquote>
</div>
<br>
<br clear="all">
<br>
-- <br>
<div class="gmail_signature">
<div dir="ltr">- with regards<br>
Dr. Hardev Singh<br>
D.S. Kothari Postdoctoral Research Fellow
<div>Department of Physics<br>
<div>Panjab University, Chandigarh<br>
<div>
<div>Mob: 09728915004</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
dr inż. Konrad Gruszka
Politechnika Częstochowska
Instytut Fizyki</pre>
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