<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 href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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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 href="mailto:boatengisaacwiafe@yahoo.com">boatengisaacwiafe@yahoo.com</a>><br>
Subject: [Pw_forum] error in phonon frequency calculation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a 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 href="tel:%2B233%20%280%29%20275%20632712" value="+233275632712">+233 (0) 275 632712</a><br>
Alt. e-mail: <a href="mailto:boatengisaacwiafe@gmail.com">boatengisaacwiafe@gmail.com</a><br>
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Message: 2<br>
Date: Wed, 15 Apr 2015 13:24:34 +0200<br>
From: Paolo Giannozzi <<a 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 href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a 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 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 href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAG+GtJcd3=<a 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 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 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 href="tel:%28080-2208%29%202581" value="+918022082581">(080-2208) 2581</a>, 2809<br>
> <a 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 href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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Message: 4<br>
Date: Wed, 15 Apr 2015 13:58:38 +0200<br>
From: Ludwig, Stephan <<a 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 href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a> <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a 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>
Message: 5<br>
Date: Wed, 15 Apr 2015 14:09:42 +0200<br>
From: Samuel Chang <<a 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 href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a 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 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 href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a 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>
Message: 6<br>
Date: Wed, 15 Apr 2015 14:18:47 +0200<br>
From: Nicola Marzari <<a 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 href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a 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 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 href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a 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 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 href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a 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 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 href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a 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 href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a 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 href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a 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 href="mailto:adwait.mevada@gmail.com">adwait.mevada@gmail.com</a>><br>
Subject: [Pw_forum] extending a previous run<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAK=tE4M=<a 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 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 href="mailto:jaretqi@yahoo.com">jaretqi@yahoo.com</a>><br>
Subject: [Pw_forum] restart neb<br>
To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a 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 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 href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a 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 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 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 href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a 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 href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a 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 href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a 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>
Message: 11<br>
Date: Thu, 16 Apr 2015 09:10:16 +0200<br>
From: Winfred Mulwa <<a href="mailto:mulwawinfred@gmail.com">mulwawinfred@gmail.com</a>><br>
Subject: [Pw_forum] cif to pwi<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOH0W46KWwBkhTb+GuJ3s=<a 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 href="mailto:germaneau@sjtu.edu.cn">germaneau@sjtu.edu.cn</a>><br>
Subject: Re: [Pw_forum] cif to pwi<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a 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>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" 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 href="mailto:M%3Agermaneau@sjtu.edu.cn">M:germaneau@sjtu.edu.cn</a> P:<a href="tel:%2B86-136-4161-6480" value="+8613641616480">+86-136-4161-6480</a> W:<a href="http://hpc.sjtu.edu.cn" 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 href="mailto:ben_usto@yahoo.fr">ben_usto@yahoo.fr</a>><br>
Subject: [Pw_forum] QE-GPU<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a 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 href="mailto:carsten.fortmann@quantumwise.com">carsten.fortmann@quantumwise.com</a>><br>
Subject: Re: [Pw_forum] pp generation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a 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 href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a 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 href="tel:%2B45%20699%2001%20888" value="+4569901888">+45 699 01 888</a><br>
Fax: <a 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 href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a>><br>
Subject: Re: [Pw_forum] cif to pwi<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAPWCqg5rBmFqeDtw1NBo6=sq6qt-dDCJzYE=bd+MNEjHp9=<a 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 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 listPw_forum@pwscf.orghttp://<a 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 href="mailto:M%3Agermaneau@sjtu.edu.cn">M:germaneau@sjtu.edu.cn</a> P:+86-136-4161-6480 W:<a href="http://hpc.sjtu.edu.cn" target="_blank">http://hpc.sjtu.edu.cn</a><br>
><br>
> _______________________________________________<br>
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><br>
<br>
<br>
<br>
--<br>
<br>
------------------------------------------------------------<br>
Prof. Carlo Nervi <a 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 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 href="mailto:spiga.filippo@gmail.com">spiga.filippo@gmail.com</a>><br>
Subject: Re: [Pw_forum] QE-GPU<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:67D37FA4-D606-4F1D-BA11-0801C3B527C0@gmail.com">67D37FA4-D606-4F1D-BA11-0801C3B527C0@gmail.com</a>><br>
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<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 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 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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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>