[Pw_forum] Pw_forum Digest, Vol 93, Issue 16
Konrad Gruszka
kgruszka at wip.pcz.pl
Fri Apr 17 08:34:34 CEST 2015
Dear Hardev,
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.
Regards
Konrad Gruszka
W dniu 17.04.2015 o 06:07, Hardev Singh pisze:
> Dear QE users
>
> 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:
> &system
> ibrav = 1,
> celldm(1)=17.272
> nat = 64,
> ntyp = 3,
> ecutwfc = 40.D0,
> occupations = 'smearing',
> degauss = 0.03,
> smearing = 'mp',
> ecutrho = 400.0,
> tot_magnetization = 0.6,
> starting_magnetization(3) = 0.6,
> nspin = 2,
>
> /
>
> ATOMIC_SPECIES
> B 10.811 B.pbe-hgh.UPF
> P 30.97 P.pbe-hgh.UPF
> V 50.9415 V.pbe-sp-hgh.UPF
>
> 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.
> Please tell me any one how can get the exact value of magnetic moment
> for the magnetic system.
>
>
>
>
>
>
>
>
>
>
> On Thu, Apr 16, 2015 at 3:30 PM, <pw_forum-request at pwscf.org
> <mailto:pw_forum-request at pwscf.org>> wrote:
>
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://pwscf.org/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
> pw_forum-request at pwscf.org <mailto:pw_forum-request at pwscf.org>
>
> You can reach the person managing the list at
> pw_forum-owner at pwscf.org <mailto:pw_forum-owner at pwscf.org>
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
> 1. error in phonon frequency calculation (Boateng Isaac Wiafe)
> 2. Re: Energy mismatch in pw2casino (Paolo Giannozzi)
> 3. Re: nscf error (Lorenzo Paulatto)
> 4. pbe normconserving pseudopotentials for Fe (Ludwig)
> 5. Re: Energy mismatch in pw2casino (Samuel Chang)
> 6. Re: pbe normconserving pseudopotentials for Fe (Nicola Marzari)
> 7. Re: Energy mismatch in pw2casino (Paolo Giannozzi)
> 8. extending a previous run (adwait mevada)
> 9. restart neb (Jaret Qi)
> 10. Re: Energy mismatch in pw2casino (Samuel Chang)
> 11. cif to pwi (Winfred Mulwa)
> 12. Re: cif to pwi (?ric Germaneau)
> 13. QE-GPU (H.Benaissa)
> 14. Re: pp generation (Carsten Fortmann)
> 15. Re: cif to pwi (Carlo Nervi)
> 16. Re: QE-GPU (Filippo Spiga)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 15 Apr 2015 10:55:58 +0000 (UTC)
> From: Boateng Isaac Wiafe <boatengisaacwiafe at yahoo.com
> <mailto:boatengisaacwiafe at yahoo.com>>
> Subject: [Pw_forum] error in phonon frequency calculation
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID:
>
> <264947796.1263897.1429095358314.JavaMail.yahoo at mail.yahoo.com
> <mailto:264947796.1263897.1429095358314.JavaMail.yahoo at mail.yahoo.com>>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
> Please I am trying to calculate for the vibrational frequency of
> molecular hydrogen which is being used for adsorption studies on
> LaFeO3 surface.
> The phonon calculation however exists when it begins with the
> self-consistent calculation.
> Please, from the attached input and output files can anyone
> suggest to me what's wrong and how to overcome this challenge. Thanks
>
>
>
> ..
> Isaac Wiafe Boateng |Graduate Student
> Department of Chemistry, Theoretical and Computational Chem. Lab
> KNUST, Kumasi - Ghana
> +233 (0) 275 632712 <tel:%2B233%20%280%29%20275%20632712>
> Alt. e-mail: boatengisaacwiafe at gmail.com
> <mailto:boatengisaacwiafe at gmail.com>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150415/632dd40e/attachment-0001.html
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: phonon.in <http://phonon.in>
> Type: application/octet-stream
> Size: 126 bytes
> Desc: not available
> Url :
> http://pwscf.org/pipermail/pw_forum/attachments/20150415/632dd40e/attachment-0002.obj
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: phonon.out
> Type: application/octet-stream
> Size: 14610 bytes
> Desc: not available
> Url :
> http://pwscf.org/pipermail/pw_forum/attachments/20150415/632dd40e/attachment-0003.obj
>
> ------------------------------
>
> Message: 2
> Date: Wed, 15 Apr 2015 13:24:34 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it
> <mailto:paolo.giannozzi at uniud.it>>
> Subject: Re: [Pw_forum] Energy mismatch in pw2casino
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID: <1429097074.10713.1.camel at fe12lx.fisica.uniud.it
> <mailto:1429097074.10713.1.camel at fe12lx.fisica.uniud.it>>
> Content-Type: text/plain; charset="UTF-8"
>
> On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote:
>
> > Error in routine pw2casino (1):
> > Mismatch in computed energy
>
> > H 1 H.UPF
>
> which pseudopotential are you using?
>
> P.
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> ------------------------------
>
> Message: 3
> Date: Wed, 15 Apr 2015 13:37:43 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr
> <mailto:lorenzo.paulatto at impmc.upmc.fr>>
> Subject: Re: [Pw_forum] nscf error
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID:
>
> <CAG+GtJcd3=Yz+F8rRYKViv1ArG7MUPVfM2yAzw2zbHrhFf+ZLA at mail.gmail.com <mailto:Yz%2BF8rRYKViv1ArG7MUPVfM2yAzw2zbHrhFf%2BZLA at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
>
> disk_io was by default none in a specific version of the code, set
> it to
> "medium" to use less memory, calculation will be slower
>
> Lorenzo Paulatto - Paris
> On 14 Apr 2015 18:50, "SRKC Sharma Yamijala"
> <sharmajncasr at gmail.com <mailto:sharmajncasr at gmail.com>> wrote:
>
> > Dear all,
> >
> > I am running an nscf calculation for BaRuO3. I need to do the
> calculation
> > on a dense mesh and I am doing it with 12*12*12 mesh. Calculation is
> > stopping without error after 1058 k-points. I tried several
> times. Each
> > time it is stopping exactly at this point.
> >
> > The only error is related to mpirun. Can anybody guide me in
> this regard.
> >
> > mpirun.openmpi: killing job...
> >
> >
> --------------------------------------------------------------------------
> > mpirun.openmpi noticed that process rank 0 with PID 25421 on
> node viper6
> > exited on signal 0 (Unknown signal 0).
> >
> --------------------------------------------------------------------------
> > forrtl: error (78): process killed (SIGTERM)
> >
> > Stack trace terminated abnormally.
> > forrtl: error (78): process killed (SIGTERM)
> >
> > Here is my input file.
> >
> > &CONTROL
> > title = 'baruo3_6H' ,
> > calculation = 'nscf' ,
> > restart_mode = 'restart' ,
> > outdir = './tmp/' ,
> > pseudo_dir = '/home/dasari/chaitanya/ARuO3/'
> > prefix = 'baruo3_6H' ,
> > verbosity = 'high' ,
> > /
> > &SYSTEM
> > ibrav = 0,
> > nat = 30,
> > ntyp = 8,
> > nbnd = 138,
> > ecutwfc = 80 ,
> > ecutrho = 640,
> > nosym = .true.
> > noinv = .true.
> > occupations = 'smearing' ,
> > degauss = 0.01,
> > smearing = 'marzari-vanderbilt' ,
> > /
> > &ELECTRONS
> > electron_maxstep = 150,
> > conv_thr = 1.D-6 ,
> > mixing_beta = 0.3 ,
> > /
> >
> > ATOMIC_SPECIES
> > Ru1 101.0700 Ru.pbe-n-van.UPF
> > Ru2 101.0700 Ru.pbe-n-van.UPF
> > Ru3 101.0700 Ru.pbe-n-van.UPF
> > Ru4 101.0700 Ru.pbe-n-van.UPF
> > Ru5 101.0700 Ru.pbe-n-van.UPF
> > Ru6 101.0700 Ru.pbe-n-van.UPF
> > O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF
> > Ba 137.3270 Ba.pbe-nsp-van.UPF
> >
> > CELL_PARAMETERS (angstrom)
> > 5.780085065 0.000000000 0.000000000
> > -2.890042533 5.005700499 0.000000000
> > 0.000000000 -0.000000000 14.390388777
> >
> > ATOMIC_POSITIONS (angstrom)
> > Ba 0.000000000 0.000000000 3.597620256
> > Ba -0.000000000 3.337133666 1.261385694
> > Ru1 0.000000000 -0.000000000 0.000010824
> > Ru2 -0.000000000 3.337133666 9.507781881
> > O 2.889929794 0.051561070 3.597585805
> > O 2.890175578 3.357534669 1.177259417
> > Ba -0.000000000 -0.000000000 10.792804014
> > Ba 2.890042533 1.668566833 8.456563119
> > Ba -0.000000000 3.337133666 5.933816565
> > Ba 2.890042533 1.668566833 13.128989623
> > Ru3 0.000000000 0.000000000 7.195197992
> > Ru4 2.890042533 1.668566833 2.312583799
> > Ru5 -0.000000000 3.337133666 12.077794997
> > Ru6 2.890042533 1.668566833 4.882588360
> > O 1.400317918 2.528529609 10.792794840
> > O 4.290466964 2.476972086 3.597585805
> > O 0.000112703 4.954146585 10.792794840
> > O 1.489730830 2.477167342 3.597585805
> > O -1.400430611 2.528724803 10.792794840
> > O -1.462626683 4.181735060 8.372457146
> > O 1.427286958 0.824198140 1.177259417
> > O -0.000132918 1.648161107 8.372457146
> > O 4.352665062 0.823967699 1.177259417
> > O 1.462759601 4.181504840 8.372457146
> > O 1.427283972 0.824196225 6.017937372
> > O -0.000132955 1.648163260 13.213132136
> > O 4.352668214 0.823966071 6.017937372
> > O 1.462757755 4.181503731 13.213132136
> > O 2.890175413 3.357538213 6.017937372
> > O -1.462624800 4.181734016 13.213132136
> >
> > K_POINTS crystal
> > 1728
> > .....1728 K points generated using k-mesh.pl <http://k-mesh.pl>
> will follow from here
> >
> > Thanking you for your help,
> > Sincerely,
> > Sharma.
> >
> >
> >
> >
> >
> > ********************************************************
> > *Chaitanya Sharma,*
> > *Prof. Pati'*s group,
> > Chemistry and Physics Materials unit,
> > JNCASR, BANGLORE,
> > Lab:: (080-2208) 2581 <tel:%28080-2208%29%202581>, 2809
> > https://sites.google.com/site/sharmasrkcyamijala/
> > *********************************************************
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150415/ebf930a8/attachment-0001.html
>
> ------------------------------
>
> Message: 4
> Date: Wed, 15 Apr 2015 13:58:38 +0200
> From: Ludwig, Stephan
> <stephan.ludwig at pi1.physik.uni-stuttgart.de
> <mailto:stephan.ludwig at pi1.physik.uni-stuttgart.de>>
> Subject: [Pw_forum] pbe normconserving pseudopotentials for Fe
> To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
> <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID:
>
> <zarafa.552e526e.5d27.77c024c719f1162d at mail-znode-ma3.rus.uni-stuttgart.de
> <mailto:zarafa.552e526e.5d27.77c024c719f1162d at mail-znode-ma3.rus.uni-stuttgart.de>>
>
> Content-Type: text/plain; charset="utf-8"
>
> ?Hi,
>
> i want to do scf calculations on BaFe2As2. In order to find a
> suitable ecutwwc I look for a convergency for
>
> the total energy with respect to the ecutwfc.
>
> Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF)
> I achieved convergency without problems.
>
> Unfortunately I whant to use the Yambo program to calculate linear
> response. Therefore I need to use Normconserving Pseudos.
>
> 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).
>
> 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.
>
> What's wrong with this Pseudopotential? Why is it not suitable?
>
>
>
> 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.
>
> Here you see my input-file
>
>
>
>
>
> &CONTROL
> title = 'BaFe2As2_20K' ,
> calculation = 'scf' ,
> wf_collect = .false. ,
> outdir = './' ,
> wfcdir = './',
> pseudo_dir = '/home/espresso-5.1/pseudo/' ,
> prefix = 'BaFe2As2_20K' ,
>
> /
> &SYSTEM
> ibrav = 10,
> A = 5.5742 ,
> B = 5.6146 ,
> C = 12.9453 ,
> cosAB = 0 ,
> cosAC = 0 ,
> cosBC = 0 ,
> nat = 5,
> ntyp = 3,
> ecutwfc = 460 ,
> occupations = 'smearing' ,
> degauss = 0.02 ,
> smearing = 'gaussian' ,
> exxdiv_treatment = 'gygi-baldereschi' ,
> /
> &ELECTRONS
> conv_thr = 1.0D-8 ,
> /
> ATOMIC_SPECIES
> Ba 137.33000 Ba.pbe-mt_fhi.UPF
> Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF
> As 74.92200 As.pbe-hgh.UPF
> ATOMIC_POSITIONS angstrom
> Ba 0.000000000 0.000000000 0.000000000
> Fe 1.393550000 1.403650000 3.236325000
> Fe 1.393550000 4.210950000 3.236325000
> As 0.000000000 0.000000000 4.580047140
> As 0.000000000 0.000000000 8.365252860
> K_POINTS automatic
> 8 8 8 0 0 0
>
>
>
>
>
> Thanks and Regards
>
>
>
> Stephan
>
>
>
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150415/8566338e/attachment-0001.html
>
> ------------------------------
>
> Message: 5
> Date: Wed, 15 Apr 2015 14:09:42 +0200
> From: Samuel Chang <k.chang at unibas.ch <mailto:k.chang at unibas.ch>>
> Subject: Re: [Pw_forum] Energy mismatch in pw2casino
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID:
>
> <CADCzD8DgkK-_XxR0+dePs9HMHb5SMe_PEQmZY3V92hiRB5VO3Q at mail.gmail.com <mailto:CADCzD8DgkK-_XxR0%2BdePs9HMHb5SMe_PEQmZY3V92hiRB5VO3Q at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Paolo,
>
> Thanks for replying. I used casino2upf.x to convert casino
> tabulated PPs to
> UPF format. But I don't think the problem comes from pseudopotentials
> because the same error message can be reproduced with other
> PPs/functionals.
>
> Best,
> Samuel
>
> On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi
> <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>>
> wrote:
>
> > On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote:
> >
> > > Error in routine pw2casino (1):
> > > Mismatch in computed energy
> >
> > > H 1 H.UPF
> >
> > which pseudopotential are you using?
> >
> > P.
> >
> > --
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150415/493f86ce/attachment-0001.html
>
> ------------------------------
>
> Message: 6
> Date: Wed, 15 Apr 2015 14:18:47 +0200
> From: Nicola Marzari <nicola.marzari at epfl.ch
> <mailto:nicola.marzari at epfl.ch>>
> Subject: Re: [Pw_forum] pbe normconserving pseudopotentials for Fe
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID: <552E5727.3020706 at epfl.ch
> <mailto:552E5727.3020706 at epfl.ch>>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
>
>
> My suggestion would be to use the Gygi pseudopotential at 140 Ry
> of cutoff.
>
> You can find it here: http://www.quantum-simulation.org
>
> nicola
>
>
>
>
> On 15/04/2015 13:58, Ludwig, Stephan wrote:
> > ?Hi,
> >
> > i want to do scf calculations on BaFe2As2. In order to find a
> suitable
> > ecutwwc I look for a convergency for
> >
> > the total energy with respect to the ecutwfc.
> >
> > Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF) I
> > achieved convergency without problems.
> >
> > Unfortunately I whant to use the Yambo program to calculate linear
> > response. Therefore I need to use Normconserving Pseudos.
> >
> > 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).
> >
> > 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.
> >
> > What's wrong with this Pseudopotential? Why is it not suitable?
> >
> >
> > 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.
> >
> > Here you see my input-file
> >
> >
> >
> > &CONTROL
> > title = 'BaFe2As2_20K' ,
> > calculation = 'scf' ,
> > wf_collect = .false. ,
> > outdir = './' ,
> > wfcdir = './',
> > pseudo_dir = '/home/espresso-5.1/pseudo/' ,
> > prefix = 'BaFe2As2_20K' ,
> >
> > /
> > &SYSTEM
> > ibrav = 10,
> > A = 5.5742 ,
> > B = 5.6146 ,
> > C = 12.9453 ,
> > cosAB = 0 ,
> > cosAC = 0 ,
> > cosBC = 0 ,
> > nat = 5,
> > ntyp = 3,
> > ecutwfc = 460 ,
> > occupations = 'smearing' ,
> > degauss = 0.02 ,
> > smearing = 'gaussian' ,
> > exxdiv_treatment = 'gygi-baldereschi' ,
> > /
> > &ELECTRONS
> > conv_thr = 1.0D-8 ,
> > /
> > ATOMIC_SPECIES
> > Ba 137.33000 Ba.pbe-mt_fhi.UPF
> > Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF
> > As 74.92200 As.pbe-hgh.UPF
> > ATOMIC_POSITIONS angstrom
> > Ba 0.000000000 0.000000000 0.000000000
> > Fe 1.393550000 1.403650000 3.236325000
> > Fe 1.393550000 4.210950000 3.236325000
> > As 0.000000000 0.000000000 4.580047140
> > As 0.000000000 0.000000000 8.365252860
> > K_POINTS automatic
> > 8 8 8 0 0 0
> >
> >
> >
> > Thanks and Regards
> >
> >
> > Stephan
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>
>
> ------------------------------
>
> Message: 7
> Date: Wed, 15 Apr 2015 16:55:41 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it
> <mailto:paolo.giannozzi at uniud.it>>
> Subject: Re: [Pw_forum] Energy mismatch in pw2casino
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID: <1429109741.11954.10.camel at fe12lx.fisica.uniud.it
> <mailto:1429109741.11954.10.camel at fe12lx.fisica.uniud.it>>
> Content-Type: text/plain; charset="UTF-8"
>
> On Wed, 2015-04-15 at 14:09 +0200, Samuel Chang wrote:
> > Dear Paolo,
> >
> >
> > Thanks for replying. I used casino2upf.x to convert casino tabulated
> > PPs to UPF format. But I don't think the problem comes from
> > pseudopotentials because the same error message can be
> reproduced with
> > other PPs/functionals.
>
> in fact it isn't related to a specific pseudopotential but a specific
> option, assume_isolated = 'mt'. Likely it is just a problem in the
> recalculation of energy terms, needed only for checking purposes, that
> might not affect the final results. I cannot guarantee this, though.
>
> Paolo
>
> >
> > Best,
> > Samuel
> >
> > On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi
> > <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>> wrote:
> > On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote:
> >
> > > Error in routine pw2casino (1):
> > > Mismatch in computed energy
> >
> > > H 1 H.UPF
> >
> > which pseudopotential are you using?
> >
> > P.
> >
> > --
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <tel:%2B39-0432-558216>, fax
> +39-0432-558222 <tel:%2B39-0432-558222>
>
>
>
> ------------------------------
>
> Message: 8
> Date: Wed, 15 Apr 2015 21:59:16 +0530
> From: adwait mevada <adwait.mevada at gmail.com
> <mailto:adwait.mevada at gmail.com>>
> Subject: [Pw_forum] extending a previous run
> To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
> Message-ID:
>
> <CAK=tE4M=ySvA50zs_fyycaBVKwr3wUJuSERYrexHV75izG+hRg at mail.gmail.com <mailto:ySvA50zs_fyycaBVKwr3wUJuSERYrexHV75izG%2BhRg at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All QE-users,
> I have simulated a 10ps run of mg7zn3 system using pw.x
> I would like to continue the run from the previous run for
> another 5ps but I always get error stating the
> directory not found
> also
> RECOVER from restart file failed: file not found
>
> searching the forum i understood that i can restart only if
> the run stops cleanly
> for that the options are using prefix.EXIT file
> or
> using max_iterations
>
> if i create a prefix.EXIT file the run stops immediately,
> so i do not understand how that can be useful to me
>
> for max_iterations, it will work till the given iterations
> have been computed, but none for extending the previous
> run.
>
> based on the following link,
> i tried startingpot='file' and startingwfc='file' with
> restart_mode='restart'
> but still i got
> RECOVER from restart file failed: file not found
> and later
> Error in routine rdiaghg (139):
> S matrix not positive definite
>
> http://qe-forge.org/pipermail/pw_forum/2009-April/087092.html
>
> where am i going wrong?
>
> Is it possible to extend a previous run in pw.x?
>
> my input file is as follows:
> &control
> calculation='md' ! md, specifically Born-Oppenheimer MD
> restart_mode='restart',
> dt=20, ! timestep, rydberg/atomic unit of time
> nstep=10000, ! no of steps in MD run
> disk_io='high'
> prefix='berendsen-fd-10ps'
> /
> &system
> ibrav= 2, celldm(1)=30, nat= 10, ntyp= 2,
> ecutwfc = 30, nosym=.true.
> occupations='smearing', smearing='fd', degauss=0.02
> /
> &electrons
> electron_maxstep = 200
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> startingpot='file'
> startingwfc='file'
> /
> &ions
> ion_dynamics='verlet'
> pot_extrapolation='second-order'
> wfc_extrapolation='second-order'
> ion_temperature="berendsen"
> tempw=500, nraise=10
> /
> ATOMIC_SPECIES
> Zn 65.38 Zn.pw91-n-van.UPF
> Mg 24.305 Mg.pw91-np-van.UPF
> ATOMIC_POSITIONS alat
> Mg 0.034308680 0.115367507 0.068399314
> Mg 0.358999462 -0.032803152 0.019554243
> Mg -0.002619457 0.305581653 0.032792757
> Mg 0.660325320 0.461864406 0.024558979
> Mg 0.027927515 -0.020114596 0.624013768
> Mg 0.245619843 -0.022260474 0.825669484
> Mg -0.006549893 0.947939260 0.179629588
> Zn 0.518669959 0.461130535 0.451741614
> Zn 0.255643233 0.281816920 0.236304480
> Zn 0.707675339 0.701477941 0.737335773
> K_POINTS gamma ! gamma point only
>
> --
> -Adwait Mevada
> Ph.D. Student,
> Gujarat University,
> Ahmedabad, Gujarat,India.
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150415/de87943f/attachment-0001.html
>
> ------------------------------
>
> Message: 9
> Date: Wed, 15 Apr 2015 17:05:55 +0000 (UTC)
> From: Jaret Qi <jaretqi at yahoo.com <mailto:jaretqi at yahoo.com>>
> Subject: [Pw_forum] restart neb
> To: "pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>"
> <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID:
>
> <241168984.3662297.1429117555002.JavaMail.yahoo at mail.yahoo.com
> <mailto:241168984.3662297.1429117555002.JavaMail.yahoo at mail.yahoo.com>>
> Content-Type: text/plain; charset="utf-8"
>
> 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.
> Thank you!
> Jaret
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150415/b94c9c54/attachment-0001.html
>
> ------------------------------
>
> Message: 10
> Date: Thu, 16 Apr 2015 07:36:12 +0200
> From: Samuel Chang <k.chang at unibas.ch <mailto:k.chang at unibas.ch>>
> Subject: Re: [Pw_forum] Energy mismatch in pw2casino
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID:
>
> <CADCzD8Dh8jYgExNoLknY0TePgxPPsFTBhtLUUr5qeD5ZwVFyZw at mail.gmail.com <mailto:CADCzD8Dh8jYgExNoLknY0TePgxPPsFTBhtLUUr5qeD5ZwVFyZw at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Paolo,
>
> Thank you again for the comment! It seems the problem comes from 'mt'
> periodic corrections. CASINO wavefunction file is generated
> successfully
> with 'mp' correction, assume_isolated = 'mp'. I am now ready for
> further
> testing.
>
> Best,
> Samuel
>
> On Wed, Apr 15, 2015 at 4:55 PM, Paolo Giannozzi
> <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>>
> wrote:
>
> > On Wed, 2015-04-15 at 14:09 +0200, Samuel Chang wrote:
> > > Dear Paolo,
> > >
> > >
> > > Thanks for replying. I used casino2upf.x to convert casino
> tabulated
> > > PPs to UPF format. But I don't think the problem comes from
> > > pseudopotentials because the same error message can be
> reproduced with
> > > other PPs/functionals.
> >
> > in fact it isn't related to a specific pseudopotential but a
> specific
> > option, assume_isolated = 'mt'. Likely it is just a problem in the
> > recalculation of energy terms, needed only for checking
> purposes, that
> > might not affect the final results. I cannot guarantee this, though.
> >
> > Paolo
> >
> > >
> > > Best,
> > > Samuel
> > >
> > > On Wed, Apr 15, 2015 at 1:24 PM, Paolo Giannozzi
> > > <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>>
> wrote:
> > > On Sun, 2015-04-12 at 17:59 +0200, Samuel Chang wrote:
> > >
> > > > Error in routine pw2casino (1):
> > > > Mismatch in computed energy
> > >
> > > > H 1 H.UPF
> > >
> > > which pseudopotential are you using?
> > >
> > > P.
> > >
> > > --
> > > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > > Phone +39-0432-558216, fax +39-0432-558222
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > > http://pwscf.org/mailman/listinfo/pw_forum
> > >
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > > http://pwscf.org/mailman/listinfo/pw_forum
> >
> > --
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216 <tel:%2B39-0432-558216>, fax
> +39-0432-558222 <tel:%2B39-0432-558222>
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150416/510ca9d5/attachment-0001.html
>
> ------------------------------
>
> Message: 11
> Date: Thu, 16 Apr 2015 09:10:16 +0200
> From: Winfred Mulwa <mulwawinfred at gmail.com
> <mailto:mulwawinfred at gmail.com>>
> Subject: [Pw_forum] cif to pwi
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID:
>
> <CAOH0W46KWwBkhTb+GuJ3s=pBZJxcRMZu7k89hX9ionFDEw2WWw at mail.gmail.com <mailto:pBZJxcRMZu7k89hX9ionFDEw2WWw at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
> Please somebody help, how do i convert the attached cif file
> to pwi.
> Regards
> Mulwa Winfred.
> D Phil Student, Computational Material Science Group,
> University of the Free State - QwaQwa,
> South Africa.
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150416/2833058c/attachment-0001.html
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: win3.cif
> Type: application/vnd.multiad.creator.cif
> Size: 4937 bytes
> Desc: not available
> Url :
> http://pwscf.org/pipermail/pw_forum/attachments/20150416/2833058c/attachment-0001.bin
>
> ------------------------------
>
> Message: 12
> Date: Thu, 16 Apr 2015 15:50:19 +0800
> From: ?ric Germaneau <germaneau at sjtu.edu.cn
> <mailto:germaneau at sjtu.edu.cn>>
> Subject: Re: [Pw_forum] cif to pwi
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID: <552F69BB.1050405 at sjtu.edu.cn
> <mailto:552F69BB.1050405 at sjtu.edu.cn>>
> Content-Type: text/plain; charset="utf-8"
>
> Here are the structures in fractional coordinates using P1 symmetry.
> That may helps.
>
> On 04/16/2015 03:10 PM, Winfred Mulwa wrote:
> > Dear all,
> > Please somebody help, how do i convert the attached cif file
> > to pwi.
> > Regards
> > Mulwa Winfred.
> > D Phil Student, Computational Material Science Group,
> > University of the Free State - QwaQwa,
> > South Africa.
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> ?ric Germaneau (???), Specialist
> Center for High Performance Computing
> Shanghai Jiao Tong University
> Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
> M:germaneau at sjtu.edu.cn <mailto:M%3Agermaneau at sjtu.edu.cn>
> P:+86-136-4161-6480 <tel:%2B86-136-4161-6480> W:http://hpc.sjtu.edu.cn
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150416/44d49358/attachment-0001.html
> -------------- next part --------------
> TITLE Zn Al2 O4
> CELL
> 8.085400 8.085400 8.085400 90.000000 90.000000 90.000000
> SYMMETRY NUMBER 1
> SYMMETRY LABEL P1
> ATOMS
> NAME X Y Z
> Zn 0.125000 0.125000 0.125000
> Zn 0.875000 0.875000 0.875000
> Zn 0.625000 0.125000 0.625000
> Zn 0.375000 0.875000 0.375000
> Zn 0.125000 0.625000 0.625000
> Zn 0.875000 0.375000 0.375000
> Zn 0.625000 0.625000 0.125000
> Zn 0.375000 0.375000 0.875000
> Al 0.500000 0.500000 0.500000
> Al 0.250000 0.750000 0.000000
> Al 0.250000 0.750000 1.000000
> Al 0.750000 0.250000 0.000000
> Al 0.750000 0.250000 1.000000
> Al 0.750000 0.000000 0.250000
> Al 0.750000 1.000000 0.250000
> Al 0.250000 -0.000000 0.750000
> Al 0.250000 1.000000 0.750000
> Al 0.000000 0.250000 0.750000
> Al 1.000000 0.250000 0.750000
> Al 0.000000 0.750000 0.250000
> Al 1.000000 0.750000 0.250000
> Al 0.500000 0.000000 0.000000
> Al 0.500000 0.000000 1.000000
> Al 0.500000 1.000000 0.000000
> Al 0.500000 1.000000 1.000000
> Al 0.250000 0.250000 0.500000
> Al 0.750000 0.750000 0.500000
> Al 0.750000 0.500000 0.750000
> Al 0.250000 0.500000 0.250000
> Al 0.000000 0.500000 0.000000
> Al -0.000000 0.500000 1.000000
> Al 1.000000 0.500000 0.000000
> Al 1.000000 0.500000 1.000000
> Al 0.500000 0.250000 0.250000
> Al 0.500000 0.750000 0.750000
> Al 0.000000 0.000000 0.500000
> Al -0.000000 1.000000 0.500000
> Al 1.000000 0.000000 0.500000
> Al 1.000000 1.000000 0.500000
> O 0.264400 0.264400 0.264400
> O 0.735600 0.735600 0.735600
> O 0.485600 0.985600 0.764400
> O 0.514400 0.014400 0.235600
> O 0.985600 0.764400 0.485600
> O 0.014400 0.235600 0.514400
> O 0.764400 0.485600 0.985600
> O 0.235600 0.514400 0.014400
> O 0.014400 0.514400 0.235600
> O 0.985600 0.485600 0.764400
> O 0.514400 0.235600 0.014400
> O 0.485600 0.764400 0.985600
> O 0.235600 0.014400 0.514400
> O 0.764400 0.985600 0.485600
> O 0.264400 0.764400 0.764400
> O 0.735600 0.235600 0.235600
> O 0.485600 0.485600 0.264400
> O 0.514400 0.514400 0.735600
> O 0.985600 0.264400 0.985600
> O 0.014400 0.735600 0.014400
> O 0.014400 0.014400 0.735600
> O 0.985600 0.985600 0.264400
> O 0.514400 0.735600 0.514400
> O 0.485600 0.264400 0.485600
> O 0.764400 0.264400 0.764400
> O 0.235600 0.735600 0.235600
> O 0.264400 0.485600 0.485600
> O 0.735600 0.514400 0.514400
> O 0.735600 0.014400 0.014400
> O 0.264400 0.985600 0.985600
> O 0.764400 0.764400 0.264400
> O 0.235600 0.235600 0.735600
> EOF
>
> ------------------------------
>
> Message: 13
> Date: Thu, 16 Apr 2015 08:54:19 +0100
> From: "H.Benaissa" <ben_usto at yahoo.fr <mailto:ben_usto at yahoo.fr>>
> Subject: [Pw_forum] QE-GPU
> To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
> Message-ID:
>
> <1429170859.86863.YahooMailBasic at web172804.mail.ir2.yahoo.com
> <mailto:1429170859.86863.YahooMailBasic at web172804.mail.ir2.yahoo.com>>
> Content-Type: text/plain; charset=utf-8
>
> Hi,
> can we use a graphic card of 5.2 compute capability to run QE-GPU
> calculation
>
> thank you in advance
>
>
>
>
>
> ------------------------------
>
> Message: 14
> Date: Thu, 16 Apr 2015 10:47:51 +0200
> From: Carsten Fortmann <carsten.fortmann at quantumwise.com
> <mailto:carsten.fortmann at quantumwise.com>>
> Subject: Re: [Pw_forum] pp generation
> To: pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>
> Message-ID: <552F7737.1060609 at quantumwise.com
> <mailto:552F7737.1060609 at quantumwise.com>>
> Content-Type: text/plain; charset=windows-1252
>
> hi timothy,
> please provide your input file and any output/error messages you
> obtain
> from running ld1.x on it.
>
> carsten
>
> On 04/14/2015 02:35 PM, TIMOTHY UTO wrote:
> > 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
> >
> > UTO timothy
> > phd candidate UI
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
> Carsten Fortmann
> Scientific Software Developer
> QuantumWise A/S
> Lers? Parkalle
> 2100 Copenhagen
> Denmark
>
> Phone: +45 699 01 888 <tel:%2B45%20699%2001%20888>
> Fax: +45 698 02 801 <tel:%2B45%20698%2002%20801>
> skype: carsten.fortmann
>
>
> ------------------------------
>
> Message: 15
> Date: Thu, 16 Apr 2015 11:00:06 +0200
> From: Carlo Nervi <carlo.nervi at unito.it <mailto:carlo.nervi at unito.it>>
> Subject: Re: [Pw_forum] cif to pwi
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID:
>
> <CAPWCqg5rBmFqeDtw1NBo6=sq6qt-dDCJzYE=bd+MNEjHp9=OKg at mail.gmail.com <mailto:OKg at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
>
> By using the cif2qe.sh utilty you can converto cif to in file format.
> However, your cif file contains a line "_atom_site_label" that
> should be
> changed to "_atom_site_type_symbol", otherwise you cif2qe.sh cannot
> recognize the atomic symbols (labels can be anything).
> Hope this helps,
>
> Carlo
>
> Below you find my output:
>
> ! Generated by using cif2qe Version 1.2 - Date: Thu Apr 16
> 10:52:32 CEST
> 2015
> ! _symmetry_space_group_name_H-M =
> ! _symmetry_Int_Tables_number =
> ! _symmetry_cell_setting =
> ! a=8.0854 b=8.0854 c=8.0854 alpha=90 beta=90 gamma=90
> ! Found by cif2qe: lattice = cubic Space group = ibrav = 0
> !
> !
> ! Symmetry found:
> ! 1 x,y,z [x] [y] [z]
> ! 2 x,1/2+y,1/2+z [x] [1/2+y] [1/2+z]
> ! 3 1/2+x,y,1/2+z [1/2+x] [y] [1/2+z]
> ! 4 1/2+x,1/2+y,z [1/2+x] [1/2+y] [z]
> ! 5 3/4+z,1/2-x,1/4+y [3/4+z] [1/2-x] [1/4+y]
> ! 6 3/4+z,-x,3/4+y [3/4+z] [-x] [3/4+y]
> ! 7 1/4+z,1/2-x,3/4+y [1/4+z] [1/2-x] [3/4+y]
> ! 8 1/4+z,-x,1/4+y [1/4+z] [-x] [1/4+y]
> ! 9 3/4-y,1/2+z,1/4-x [3/4-y] [1/2+z] [1/4-x]
> ! 10 3/4-y,+z,3/4-x [3/4-y] [+z] [3/4-x]
> ! 11 1/4-y,1/2+z,3/4-x [1/4-y] [1/2+z] [3/4-x]
> ! 12 1/4-y,+z,1/4-x [1/4-y] [+z] [1/4-x]
> ! 13 3/4+x,1/2-y,1/4+z [3/4+x] [1/2-y] [1/4+z]
> ! 14 3/4+x,-y,3/4+z [3/4+x] [-y] [3/4+z]
> ! 15 1/4+x,1/2-y,3/4+z [1/4+x] [1/2-y] [3/4+z]
> ! 16 1/4+x,-y,1/4+z [1/4+x] [-y] [1/4+z]
> ! 17 3/4-z,1/2+x,1/4-y [3/4-z] [1/2+x] [1/4-y]
> ! 18 3/4-z,+x,3/4-y [3/4-z] [+x] [3/4-y]
> ! 19 1/4-z,1/2+x,3/4-y [1/4-z] [1/2+x] [3/4-y]
> ! 20 1/4-z,+x,1/4-y [1/4-z] [+x] [1/4-y]
> ! 21 3/4+y,1/2-z,1/4+x [3/4+y] [1/2-z] [1/4+x]
> ! 22 3/4+y,-z,3/4+x [3/4+y] [-z] [3/4+x]
> ! 23 1/4+y,1/2-z,3/4+x [1/4+y] [1/2-z] [3/4+x]
> ! 24 1/4+y,-z,1/4+x [1/4+y] [-z] [1/4+x]
> ! 25 3/4-x,1/2+y,1/4-z [3/4-x] [1/2+y] [1/4-z]
> ! 26 3/4-x,+y,3/4-z [3/4-x] [+y] [3/4-z]
> ! 27 1/4-x,1/2+y,3/4-z [1/4-x] [1/2+y] [3/4-z]
> ! 28 1/4-x,+y,1/4-z [1/4-x] [+y] [1/4-z]
> ! 29 1/2+x,3/4-z,1/4-y [1/2+x] [3/4-z] [1/4-y]
> ! 30 1/2+x,1/4-z,3/4-y [1/2+x] [1/4-z] [3/4-y]
> ! 31 +x,3/4-z,3/4-y [+x] [3/4-z] [3/4-y]
> ! 32 +x,1/4-z,1/4-y [+x] [1/4-z] [1/4-y]
> ! 33 1/2-z,3/4+y,1/4+x [1/2-z] [3/4+y] [1/4+x]
> ! 34 1/2-z,1/4+y,3/4+x [1/2-z] [1/4+y] [3/4+x]
> ! 35 -z,3/4+y,3/4+x [-z] [3/4+y] [3/4+x]
> ! 36 -z,1/4+y,1/4+x [-z] [1/4+y] [1/4+x]
> ! 37 1/2+y,3/4-x,1/4-z [1/2+y] [3/4-x] [1/4-z]
> ! 38 1/2+y,1/4-x,3/4-z [1/2+y] [1/4-x] [3/4-z]
> ! 39 +y,3/4-x,3/4-z [+y] [3/4-x] [3/4-z]
> ! 40 +y,1/4-x,1/4-z [+y] [1/4-x] [1/4-z]
> ! 41 1/2-x,3/4+z,1/4+y [1/2-x] [3/4+z] [1/4+y]
> ! 42 1/2-x,1/4+z,3/4+y [1/2-x] [1/4+z] [3/4+y]
> ! 43 -x,3/4+z,3/4+y [-x] [3/4+z] [3/4+y]
> ! 44 -x,1/4+z,1/4+y [-x] [1/4+z] [1/4+y]
> ! 45 1/2+z,3/4-y,1/4-x [1/2+z] [3/4-y] [1/4-x]
> ! 46 1/2+z,1/4-y,3/4-x [1/2+z] [1/4-y] [3/4-x]
> ! 47 +z,3/4-y,3/4-x [+z] [3/4-y] [3/4-x]
> ! 48 +z,1/4-y,1/4-x [+z] [1/4-y] [1/4-x]
> ! 49 1/2-y,3/4+x,1/4+z [1/2-y] [3/4+x] [1/4+z]
> ! 50 1/2-y,1/4+x,3/4+z [1/2-y] [1/4+x] [3/4+z]
> ! 51 -y,3/4+x,3/4+z [-y] [3/4+x] [3/4+z]
> ! 52 -y,1/4+x,1/4+z [-y] [1/4+x] [1/4+z]
> ! 53 x,1/2+z,1/2+y [x] [1/2+z] [1/2+y]
> ! 54 x,+z,+y [x] [+z] [+y]
> ! 55 1/2+x,1/2+z,+y [1/2+x] [1/2+z] [+y]
> ! 56 1/2+x,+z,1/2+y [1/2+x] [+z] [1/2+y]
> ! 57 -z,1/2-y,1/2-x [-z] [1/2-y] [1/2-x]
> ! 58 -z,-y,-x [-z] [-y] [-x]
> ! 59 1/2-z,1/2-y,-x [1/2-z] [1/2-y] [-x]
> ! 60 1/2-z,-y,1/2-x [1/2-z] [-y] [1/2-x]
> ! 61 y,1/2+x,1/2+z [y] [1/2+x] [1/2+z]
> ! 62 y,+x,+z [y] [+x] [+z]
> ! 63 1/2+y,1/2+x,+z [1/2+y] [1/2+x] [+z]
> ! 64 1/2+y,+x,1/2+z [1/2+y] [+x] [1/2+z]
> ! 65 -x,1/2-z,1/2-y [-x] [1/2-z] [1/2-y]
> ! 66 -x,-z,-y [-x] [-z] [-y]
> ! 67 1/2-x,1/2-z,-y [1/2-x] [1/2-z] [-y]
> ! 68 1/2-x,-z,1/2-y [1/2-x] [-z] [1/2-y]
> ! 69 z,1/2+y,1/2+x [z] [1/2+y] [1/2+x]
> ! 70 z,+y,+x [z] [+y] [+x]
> ! 71 1/2+z,1/2+y,+x [1/2+z] [1/2+y] [+x]
> ! 72 1/2+z,+y,1/2+x [1/2+z] [+y] [1/2+x]
> ! 73 -y,1/2-x,1/2-z [-y] [1/2-x] [1/2-z]
> ! 74 -y,-x,-z [-y] [-x] [-z]
> ! 75 1/2-y,1/2-x,-z [1/2-y] [1/2-x] [-z]
> ! 76 1/2-y,-x,1/2-z [1/2-y] [-x] [1/2-z]
> ! 77 3/4+z,1/4+x,1/2-y [3/4+z] [1/4+x] [1/2-y]
> ! 78 3/4+z,3/4+x,-y [3/4+z] [3/4+x] [-y]
> ! 79 1/4+z,1/4+x,-y [1/4+z] [1/4+x] [-y]
> ! 80 1/4+z,3/4+x,1/2-y [1/4+z] [3/4+x] [1/2-y]
> ! 81 3/4-y,1/4-z,1/2+x [3/4-y] [1/4-z] [1/2+x]
> ! 82 3/4-y,3/4-z,+x [3/4-y] [3/4-z] [+x]
> ! 83 1/4-y,1/4-z,+x [1/4-y] [1/4-z] [+x]
> ! 84 1/4-y,3/4-z,1/2+x [1/4-y] [3/4-z] [1/2+x]
> ! 85 3/4+x,1/4+y,1/2-z [3/4+x] [1/4+y] [1/2-z]
> ! 86 3/4+x,3/4+y,-z [3/4+x] [3/4+y] [-z]
> ! 87 1/4+x,1/4+y,-z [1/4+x] [1/4+y] [-z]
> ! 88 1/4+x,3/4+y,1/2-z [1/4+x] [3/4+y] [1/2-z]
> ! 89 3/4-z,1/4-x,1/2+y [3/4-z] [1/4-x] [1/2+y]
> ! 90 3/4-z,3/4-x,+y [3/4-z] [3/4-x] [+y]
> ! 91 1/4-z,1/4-x,+y [1/4-z] [1/4-x] [+y]
> ! 92 1/4-z,3/4-x,1/2+y [1/4-z] [3/4-x] [1/2+y]
> ! 93 3/4+y,1/4+z,1/2-x [3/4+y] [1/4+z] [1/2-x]
> ! 94 3/4+y,3/4+z,-x [3/4+y] [3/4+z] [-x]
> ! 95 1/4+y,1/4+z,-x [1/4+y] [1/4+z] [-x]
> ! 96 1/4+y,3/4+z,1/2-x [1/4+y] [3/4+z] [1/2-x]
> ! 97 3/4-x,1/4-y,1/2+z [3/4-x] [1/4-y] [1/2+z]
> ! 98 3/4-x,3/4-y,+z [3/4-x] [3/4-y] [+z]
> ! 99 1/4-x,1/4-y,+z [1/4-x] [1/4-y] [+z]
> ! 100 1/4-x,3/4-y,1/2+z [1/4-x] [3/4-y] [1/2+z]
> ! 101 -z,3/4+x,3/4+y [-z] [3/4+x] [3/4+y]
> ! 102 -z,1/4+x,1/4+y [-z] [1/4+x] [1/4+y]
> ! 103 1/2-z,3/4+x,1/4+y [1/2-z] [3/4+x] [1/4+y]
> ! 104 1/2-z,1/4+x,3/4+y [1/2-z] [1/4+x] [3/4+y]
> ! 105 y,3/4-z,3/4-x [y] [3/4-z] [3/4-x]
> ! 106 y,1/4-z,1/4-x [y] [1/4-z] [1/4-x]
> ! 107 1/2+y,3/4-z,1/4-x [1/2+y] [3/4-z] [1/4-x]
> ! 108 1/2+y,1/4-z,3/4-x [1/2+y] [1/4-z] [3/4-x]
> ! 109 -x,3/4+y,3/4+z [-x] [3/4+y] [3/4+z]
> ! 110 -x,1/4+y,1/4+z [-x] [1/4+y] [1/4+z]
> ! 111 1/2-x,3/4+y,1/4+z [1/2-x] [3/4+y] [1/4+z]
> ! 112 1/2-x,1/4+y,3/4+z [1/2-x] [1/4+y] [3/4+z]
> ! 113 z,3/4-x,3/4-y [z] [3/4-x] [3/4-y]
> ! 114 z,1/4-x,1/4-y [z] [1/4-x] [1/4-y]
> ! 115 1/2+z,3/4-x,1/4-y [1/2+z] [3/4-x] [1/4-y]
> ! 116 1/2+z,1/4-x,3/4-y [1/2+z] [1/4-x] [3/4-y]
> ! 117 -y,3/4+z,3/4+x [-y] [3/4+z] [3/4+x]
> ! 118 -y,1/4+z,1/4+x [-y] [1/4+z] [1/4+x]
> ! 119 1/2-y,3/4+z,1/4+x [1/2-y] [3/4+z] [1/4+x]
> ! 120 1/2-y,1/4+z,3/4+x [1/2-y] [1/4+z] [3/4+x]
> ! 121 x,3/4-y,3/4-z [x] [3/4-y] [3/4-z]
> ! 122 x,1/4-y,1/4-z [x] [1/4-y] [1/4-z]
> ! 123 1/2+x,3/4-y,1/4-z [1/2+x] [3/4-y] [1/4-z]
> ! 124 1/2+x,1/4-y,3/4-z [1/2+x] [1/4-y] [3/4-z]
> ! 125 1/4-x,1/2+z,3/4-y [1/4-x] [1/2+z] [3/4-y]
> ! 126 1/4-x,+z,1/4-y [1/4-x] [+z] [1/4-y]
> ! 127 3/4-x,1/2+z,1/4-y [3/4-x] [1/2+z] [1/4-y]
> ! 128 3/4-x,+z,3/4-y [3/4-x] [+z] [3/4-y]
> ! 129 1/4+z,1/2-y,3/4+x [1/4+z] [1/2-y] [3/4+x]
> ! 130 1/4+z,-y,1/4+x [1/4+z] [-y] [1/4+x]
> ! 131 3/4+z,1/2-y,1/4+x [3/4+z] [1/2-y] [1/4+x]
> ! 132 3/4+z,-y,3/4+x [3/4+z] [-y] [3/4+x]
> ! 133 1/4-y,1/2+x,3/4-z [1/4-y] [1/2+x] [3/4-z]
> ! 134 1/4-y,+x,1/4-z [1/4-y] [+x] [1/4-z]
> ! 135 3/4-y,1/2+x,1/4-z [3/4-y] [1/2+x] [1/4-z]
> ! 136 3/4-y,+x,3/4-z [3/4-y] [+x] [3/4-z]
> ! 137 1/4+x,1/2-z,3/4+y [1/4+x] [1/2-z] [3/4+y]
> ! 138 1/4+x,-z,1/4+y [1/4+x] [-z] [1/4+y]
> ! 139 3/4+x,1/2-z,1/4+y [3/4+x] [1/2-z] [1/4+y]
> ! 140 3/4+x,-z,3/4+y [3/4+x] [-z] [3/4+y]
> ! 141 1/4-z,1/2+y,3/4-x [1/4-z] [1/2+y] [3/4-x]
> ! 142 1/4-z,+y,1/4-x [1/4-z] [+y] [1/4-x]
> ! 143 3/4-z,1/2+y,1/4-x [3/4-z] [1/2+y] [1/4-x]
> ! 144 3/4-z,+y,3/4-x [3/4-z] [+y] [3/4-x]
> ! 145 1/4+y,1/2-x,3/4+z [1/4+y] [1/2-x] [3/4+z]
> ! 146 1/4+y,-x,1/4+z [1/4+y] [-x] [1/4+z]
> ! 147 3/4+y,1/2-x,1/4+z [3/4+y] [1/2-x] [1/4+z]
> ! 148 3/4+y,-x,3/4+z [3/4+y] [-x] [3/4+z]
> ! 149 3/4-x,3/4-z,y [3/4-x] [3/4-z] [y]
> ! 150 3/4-x,1/4-z,1/2+y [3/4-x] [1/4-z] [1/2+y]
> ! 151 1/4-x,3/4-z,1/2+y [1/4-x] [3/4-z] [1/2+y]
> ! 152 1/4-x,1/4-z,y [1/4-x] [1/4-z] [y]
> ! 153 3/4+z,3/4+y,-x [3/4+z] [3/4+y] [-x]
> ! 154 3/4+z,1/4+y,1/2-x [3/4+z] [1/4+y] [1/2-x]
> ! 155 1/4+z,3/4+y,1/2-x [1/4+z] [3/4+y] [1/2-x]
> ! 156 1/4+z,1/4+y,-x [1/4+z] [1/4+y] [-x]
> ! 157 3/4-y,3/4-x,z [3/4-y] [3/4-x] [z]
> ! 158 3/4-y,1/4-x,1/2+z [3/4-y] [1/4-x] [1/2+z]
> ! 159 1/4-y,3/4-x,1/2+z [1/4-y] [3/4-x] [1/2+z]
> ! 160 1/4-y,1/4-x,z [1/4-y] [1/4-x] [z]
> ! 161 3/4+x,3/4+z,-y [3/4+x] [3/4+z] [-y]
> ! 162 3/4+x,1/4+z,1/2-y [3/4+x] [1/4+z] [1/2-y]
> ! 163 1/4+x,3/4+z,1/2-y [1/4+x] [3/4+z] [1/2-y]
> ! 164 1/4+x,1/4+z,-y [1/4+x] [1/4+z] [-y]
> ! 165 3/4-z,3/4-y,x [3/4-z] [3/4-y] [x]
> ! 166 3/4-z,1/4-y,1/2+x [3/4-z] [1/4-y] [1/2+x]
> ! 167 1/4-z,3/4-y,1/2+x [1/4-z] [3/4-y] [1/2+x]
> ! 168 1/4-z,1/4-y,x [1/4-z] [1/4-y] [x]
> ! 169 3/4+y,3/4+x,-z [3/4+y] [3/4+x] [-z]
> ! 170 3/4+y,1/4+x,1/2-z [3/4+y] [1/4+x] [1/2-z]
> ! 171 1/4+y,3/4+x,1/2-z [1/4+y] [3/4+x] [1/2-z]
> ! 172 1/4+y,1/4+x,-z [1/4+y] [1/4+x] [-z]
> ! 173 -z,-x,-y [-z] [-x] [-y]
> ! 174 -z,1/2-x,1/2-y [-z] [1/2-x] [1/2-y]
> ! 175 1/2-z,-x,1/2-y [1/2-z] [-x] [1/2-y]
> ! 176 1/2-z,1/2-x,-y [1/2-z] [1/2-x] [-y]
> ! 177 y,z,x [y] [z] [x]
> ! 178 y,1/2+z,1/2+x [y] [1/2+z] [1/2+x]
> ! 179 1/2+y,z,1/2+x [1/2+y] [z] [1/2+x]
> ! 180 1/2+y,1/2+z,x [1/2+y] [1/2+z] [x]
> ! 181 -x,-y,-z [-x] [-y] [-z]
> ! 182 -x,1/2-y,1/2-z [-x] [1/2-y] [1/2-z]
> ! 183 1/2-x,-y,1/2-z [1/2-x] [-y] [1/2-z]
> ! 184 1/2-x,1/2-y,-z [1/2-x] [1/2-y] [-z]
> ! 185 z,x,y [z] [x] [y]
> ! 186 z,1/2+x,1/2+y [z] [1/2+x] [1/2+y]
> ! 187 1/2+z,x,1/2+y [1/2+z] [x] [1/2+y]
> ! 188 1/2+z,1/2+x,y [1/2+z] [1/2+x] [y]
> ! 189 -y,-z,-x [-y] [-z] [-x]
> ! 190 -y,1/2-z,1/2-x [-y] [1/2-z] [1/2-x]
> ! 191 1/2-y,-z,1/2-x [1/2-y] [-z] [1/2-x]
> ! 192 1/2-y,1/2-z,-x [1/2-y] [1/2-z] [-x]
> &CONTROL
> title = 'win3'
> calculation = 'relax'
> restart_mode = 'from_scratch'
> outdir = './1'
> pseudo_dir = '../PP/atompaw'
> prefix = 'win3'
> disk_io = 'none'
> verbosity = 'default'
> etot_conv_thr = 0.0001
> forc_conv_thr = 0.001
> nstep = 400
> tstress = .true.
> tprnfor = .true.
> /
> &SYSTEM
> ibrav = 0
> nat = 56
> ntyp = 3
> ecutwfc = 60
> ecutrho = 480
> /
> &ELECTRONS
> electron_maxstep = 200
> conv_thr = 1.0D-7
> diago_thr_init = 1e-4
> startingpot = 'atomic'
> startingwfc = 'atomic'
> mixing_mode = 'plain'
> mixing_beta = 0.5
> mixing_ndim = 8
> diagonalization = 'david'
> /
> &IONS
> ion_dynamics = 'bfgs'
> /
>
> ATOMIC_SPECIES
> Zn 65.3900000000 Zn.pw86pbe-n-kjpaw_psl.1.0.0.UPF
> Al 26.9815000000 Al.pw86pbe-n-kjpaw_psl.1.0.0.UPF
> O 15.9994000000 O.pw86pbe-n-kjpaw_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS crystal
> Zn 0.12500000000000 0.12500000000000 0.12500000000000
> Zn 0.12500000000000 0.62500000000000 0.62500000000000
> Zn 0.62500000000000 0.12500000000000 0.62500000000000
> Zn 0.62500000000000 0.62500000000000 0.12500000000000
> Zn 0.87500000000000 0.37500000000000 0.37500000000000
> Zn 0.87500000000000 0.87500000000000 0.87500000000000
> Zn 0.37500000000000 0.37500000000000 0.87500000000000
> Zn 0.37500000000000 0.87500000000000 0.37500000000000
> Al 0.50000000000000 0.50000000000000 0.50000000000000
> Al 0.50000000000000 0.00000000000000 0.00000000000000
> Al 0.00000000000000 0.50000000000000 0.00000000000000
> Al 0.00000000000000 0.00000000000000 0.50000000000000
> Al 0.25000000000000 0.00000000000000 0.75000000000000
> Al 0.25000000000000 0.50000000000000 0.25000000000000
> Al 0.75000000000000 0.00000000000000 0.25000000000000
> Al 0.75000000000000 0.50000000000000 0.75000000000000
> Al 0.00000000000000 0.25000000000000 0.75000000000000
> Al 0.00000000000000 0.75000000000000 0.25000000000000
> Al 0.50000000000000 0.25000000000000 0.25000000000000
> Al 0.50000000000000 0.75000000000000 0.75000000000000
> Al 0.25000000000000 0.75000000000000 0.00000000000000
> Al 0.25000000000000 0.25000000000000 0.50000000000000
> Al 0.75000000000000 0.75000000000000 0.50000000000000
> Al 0.75000000000000 0.25000000000000 0.00000000000000
> O 0.26440000000000 0.26440000000000 0.26440000000000
> O 0.26440000000000 0.76440000000000 0.76440000000000
> O 0.76440000000000 0.26440000000000 0.76440000000000
> O 0.76440000000000 0.76440000000000 0.26440000000000
> O 0.01440000000000 0.23560000000000 0.51440000000000
> O 0.01440000000000 0.73560000000000 0.01440000000000
> O 0.51440000000000 0.23560000000000 0.01440000000000
> O 0.51440000000000 0.73560000000000 0.51440000000000
> O 0.48560000000000 0.76440000000000 0.98560000000000
> O 0.48560000000000 0.26440000000000 0.48560000000000
> O 0.98560000000000 0.76440000000000 0.48560000000000
> O 0.98560000000000 0.26440000000000 0.98560000000000
> O 0.76440000000000 0.48560000000000 0.98560000000000
> O 0.76440000000000 0.98560000000000 0.48560000000000
> O 0.26440000000000 0.48560000000000 0.48560000000000
> O 0.26440000000000 0.98560000000000 0.98560000000000
> O 0.23560000000000 0.01440000000000 0.51440000000000
> O 0.23560000000000 0.51440000000000 0.01440000000000
> O 0.73560000000000 0.01440000000000 0.01440000000000
> O 0.73560000000000 0.51440000000000 0.51440000000000
> O 0.73560000000000 0.23560000000000 0.23560000000000
> O 0.73560000000000 0.73560000000000 0.73560000000000
> O 0.23560000000000 0.23560000000000 0.73560000000000
> O 0.23560000000000 0.73560000000000 0.23560000000000
> O 0.01440000000000 0.51440000000000 0.23560000000000
> O 0.01440000000000 0.01440000000000 0.73560000000000
> O 0.51440000000000 0.51440000000000 0.73560000000000
> O 0.51440000000000 0.01440000000000 0.23560000000000
> O 0.48560000000000 0.98560000000000 0.76440000000000
> O 0.48560000000000 0.48560000000000 0.26440000000000
> O 0.98560000000000 0.98560000000000 0.26440000000000
> O 0.98560000000000 0.48560000000000 0.76440000000000
>
> K_POINTS automatic
> 2 2 2 0 0 0
>
> CELL_PARAMETERS
> 15.27919160755835 0.00000000000000 0.00000000000000
> 0.00000000000000 15.27919160755835 0.00000000000000
> 0.00000000000000 0.00000000000000 15.27919160755835
>
>
>
>
> 2015-04-16 9:50 GMT+02:00 ?ric Germaneau <germaneau at sjtu.edu.cn
> <mailto:germaneau at sjtu.edu.cn>>:
>
> > Here are the structures in fractional coordinates using P1
> symmetry.
> > That may helps.
> >
> >
> > On 04/16/2015 03:10 PM, Winfred Mulwa wrote:
> >
> > Dear all,
> > Please somebody help, how do i convert the attached cif file
> > to pwi.
> > Regards
> > Mulwa Winfred.
> > D Phil Student, Computational Material Science Group,
> > University of the Free State - QwaQwa,
> > South Africa.
> >
> >
> > _______________________________________________
> > Pw_forum mailing
> listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
> <http://pwscf.org/mailman/listinfo/pw_forum>
> >
> >
> > --
> > ?ric Germaneau (???), Specialist
> > Center for High Performance Computing
> > Shanghai Jiao Tong University
> > Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
> > M:germaneau at sjtu.edu.cn <mailto:M%3Agermaneau at sjtu.edu.cn>
> P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
>
> ------------------------------------------------------------
> Prof. Carlo Nervi carlo.nervi at unito.it
> <mailto:carlo.nervi at unito.it> Tel:+39 0116707507/8
> Fax: +39 0116707855 - Dipartimento di Chimica, via
> P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20150416/7c130572/attachment-0001.html
>
> ------------------------------
>
> Message: 16
> Date: Thu, 16 Apr 2015 10:16:40 +0100
> From: Filippo Spiga <spiga.filippo at gmail.com
> <mailto:spiga.filippo at gmail.com>>
> Subject: Re: [Pw_forum] QE-GPU
> To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
> Message-ID: <67D37FA4-D606-4F1D-BA11-0801C3B527C0 at gmail.com
> <mailto:67D37FA4-D606-4F1D-BA11-0801C3B527C0 at gmail.com>>
> Content-Type: text/plain; charset=utf-8
>
> Dear H.Benaissa,
>
> 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.
>
> My suggestion is to run using a TESLA computing product (K20, K40
> or K80).
>
> F
>
> On Apr 16, 2015, at 8:54 AM, H.Benaissa <ben_usto at yahoo.fr
> <mailto:ben_usto at yahoo.fr>> wrote:
> > Hi,
> > can we use a graphic card of 5.2 compute capability to run
> QE-GPU calculation
> >
> > thank you in advance
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://filippospiga.info ~ skype: filippo.spiga
>
> ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert
>
> *****
> 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."
>
>
>
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 93, Issue 16
> ****************************************
>
>
>
>
> --
> - with regards
> Dr. Hardev Singh
> D.S. Kothari Postdoctoral Research Fellow
> Department of Physics
> Panjab University, Chandigarh
> Mob: 09728915004
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
dr inż. Konrad Gruszka
Politechnika Częstochowska
Instytut Fizyki
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150417/adf9d689/attachment.html>
More information about the users
mailing list