[Pw_forum] Pw_forum Digest, Vol 93, Issue 16
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Fri Apr 17 10:11:20 CEST 2015
Dear Hardev
More precisely:
Variable: starting_magnetization(i), i=1,ntyp
Type: REAL
Description: starting spin polarization on atomic type 'i' in a spin
polarized calculation. Values range between -1 (all spins
down for the valence electrons of atom type 'i') to 1
(all spins up).
Variable: tot_magnetization
Type: REAL
Default: -1 [unspecified]
Description: total majority spin charge - minority spin charge.
Used to impose a specific total electronic magnetization.
HTH
Giuseppe
On Friday, April 17, 2015 08:34:34 AM Konrad Gruszka wrote:
> 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
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> >
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> >
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> >
> > 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>
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> >
> > ------------------------------
> >
> > 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
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> >
> > ------------------------------
> >
> > 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 --------------
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> >
> > ------------------------------
> >
> > 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 --------------
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> >
> > ------------------------------
> >
> > 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
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> > Carsten Fortmann
> > Scientific Software Developer
> > QuantumWise A/S
> > Lers? Parkalle
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> >
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> >
> > ------------------------------
> >
> > 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
> > ****************************************
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
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