[Pw_forum] Pw_forum Digest, Vol 122, Issue 16
Phanikumar Pentyala
phani12.chem at gmail.com
Sun Sep 17 14:25:43 CEST 2017
Thankyou Lorenzo Paulatto for your comments
Here I am giving more clarifications and doubts
commnet2: In spin polarized calculation it was asking
starting_magnitization value. So can please tell me how to choose that
value for CeO2 ??
comment1: System was CeO2(111) face plane
comment3: Yes. I saw so many posts saying about NORM conserving psudo
potential. So either I will change PPs or increase ecutwfc
comment4: I will do search regarding this
Thank you once again. Your comments valuable to me
Regards
Phanikumar
On Sat, Sep 16, 2017 at 3:30 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: Convergence issue (Paolo Giannozzi)
> 2. Re: Convergence issue (Paolo Giannozzi)
> 3. Re: Error forrtl: severe (24): end-of-file during read, unit
> 27, file /h/f/Q/pwscf.update (Paolo Giannozzi)
> 4. Re: Problems Computing Cholesky for VC-Relax of MnO2
> (Paolo Giannozzi)
> 5. TR: ibrav=2 and space_group=202: input coordinate
> missunderstood (Musil F?lix)
> 6. ibrav=2 and space_group=202: input coordinate misunderstood
> (Musil F?lix)
> 7. Tetrahedron and alpha2f.x problem (H?seyin Yasin Uzunok)
> 8. Re: ibrav=2 and space_group=202: input coordinate
> misunderstood (Paolo Giannozzi)
> 9. Re: ibrav=2 and space_group=202: input coordinate
> misunderstood (Musil F?lix)
> 10. Convergence with and without U parameter (Phanikumar Pentyala)
> 11. Re: Tetrahedron and alpha2f.x problem (Mitsuaki Kawamura)
> 12. Re: ibrav=2 and space_group=202: input coordinate
> misunderstood (Tone Kokalj)
> 13. why k point parallelization -npool is so slow? (balabi)
> 14. ph.x nimage parallelization gives several blank output files
> (balabi)
> 15. Re: Convergence with and without U parameter (Lorenzo Paulatto)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 15 Sep 2017 14:37:19 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] Convergence issue
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCvRO43=b+rYwZTJi0kNQEcebn3beL0BfY6UJN6P
> cq_O3g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> The job you sent, with randomly picked pseudopotentials replacing
> unavailable ones, does not seem problematic.
>
> On Tue, Sep 12, 2017 at 7:19 AM, Eleftheria Gkogkosi <elefthe at mail.ntua.gr
> >
> wrote:
>
> > I have been trying to study defects in oxypnictides using QE.
> > Whilst it is easy to relax the pristine oxypnictide structure, the
> > defective structure does not converge, i.e. convergence accuracy never
> > falls under 1e-5
> > I have been trying:
> > - different smearing methods and degauss values
> > - increasing number of bands
> > - decreasing mixing beta
> > - different mixing modes
> > - different ferrum pseudopotentials
> > - slightly different initial ionic positions
> > - possibility of LDA+U
> >
> > Would very much appreciate your suggestios
> >
> > Quoting below the input file I use:
> > QUOTE
> >
> > &control
> > calculation='relax',
> > prefix='defective supercell',
> > nstep=20,
> > etot_conv_thr=1.d-4,
> > forc_conv_thr=1.d-3
> > pseudo_dir='./pseudo'
> > /
> > &system
> > ibrav = 0,
> > nat=24,
> > ntyp=5,
> > nbnd=500,
> > occupations='smearing', smearing='m-v', degauss=0.011,
> > ecutwfc = 80,
> > !lda_plus_u=.true., Hubbard_U(4)=4.3
> > /
> > &electrons
> > mixing_beta=0.3,
> > conv_thr=1.d-6
> > mixing_mode='local-TF'
> > mixing_ndim=12
> > electron_maxstep=1000
> > /
> > &ions
> > /
> > ATOMIC_SPECIES
> > La 138.90547 La.pbe-mt_fhi.UPF
> > O 15.999 O.pbe-mt.UPF !F 18.998403 F.pbe-hgh.UPF
> > H 1.00794 H.pbe-mt_fhi.UPF
> > Fe 55.845 Fe.pbe-sp-mt_gipaw.UPF !Fe.pbe-mt_fhi.UPF
> > !Fe.pbe-sp-mt_gipaw.UPF
> > As 74.921596 As.pbe-mt_fhi.UPF
> >
> > CELL_PARAMETERS angstrom
> > 11.97 0.00 0.00
> > 0.00 3.991600575 0.00
> > 0.00 0.00 8.636372966
> >
> > ATOMIC_POSITIONS crystal
> > La 0.084333 0.251 0.144227
> > La 0.417667 0.251 0.144227
> > La 0.751 0.251 0.144227
> > La 0.251 0.751 0.857773
> > La 0.584333 0.751 0.857773
> > La 0.917667 0.751 0.857773
> > O 0.251 0.251 0.001
> > H 0.584333 0.251 0.001
> > O 0.917667 0.251 0.001
> > O 0.084333 0.751 0.001
> > O 0.417667 0.751 0.001
> > O 0.751 0.751 0.001
> > Fe 0.251 0.251 0.501
> > Fe 0.584333 0.251 0.501
> > Fe 0.917667 0.251 0.501
> > Fe 0.084333 0.751 0.501
> > Fe 0.417667 0.751 0.501
> > Fe 0.751 0.751 0.501
> > As 0.084333 0.251 0.648885
> > As 0.417667 0.251 0.648885
> > As 0.751 0.251 0.648885
> > As 0.251 0.751 0.353115
> > As 0.584333 0.751 0.353115
> > As 0.917667 0.751 0.353115
> >
> > K_POINTS automatic
> > 1 1 1 0 0 0
> >
> > UNQUOTE
> > --
> > Eleftheria Gkogkosi
> >
> > Applied Mathematics & Physics Dept.
> > National Technical University of Athens
> > http://users.ntua.gr/elefthe
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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> ------------------------------
>
> Message: 2
> Date: Fri, 15 Sep 2017 14:40:33 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] Convergence issue
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCsZwkRNga3LeHRC2C4WZ3WKy0wjGJBzOTa3b5PoSz1J_g at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> ... and here is the rest of the message. What is the "defective structure
> that does not converge"? if it has an odd number of electrons, you may want
> to try a spin-polarized calculation
>
> Paolo
>
> On Fri, Sep 15, 2017 at 2:37 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
> > The job you sent, with randomly picked pseudopotentials replacing
> > unavailable ones, does not seem problematic.
> >
> > On Tue, Sep 12, 2017 at 7:19 AM, Eleftheria Gkogkosi <
> elefthe at mail.ntua.gr
> > > wrote:
> >
> >> I have been trying to study defects in oxypnictides using QE.
> >> Whilst it is easy to relax the pristine oxypnictide structure, the
> >> defective structure does not converge, i.e. convergence accuracy never
> >> falls under 1e-5
> >> I have been trying:
> >> - different smearing methods and degauss values
> >> - increasing number of bands
> >> - decreasing mixing beta
> >> - different mixing modes
> >> - different ferrum pseudopotentials
> >> - slightly different initial ionic positions
> >> - possibility of LDA+U
> >>
> >> Would very much appreciate your suggestios
> >>
> >> Quoting below the input file I use:
> >> QUOTE
> >>
> >> &control
> >> calculation='relax',
> >> prefix='defective supercell',
> >> nstep=20,
> >> etot_conv_thr=1.d-4,
> >> forc_conv_thr=1.d-3
> >> pseudo_dir='./pseudo'
> >> /
> >> &system
> >> ibrav = 0,
> >> nat=24,
> >> ntyp=5,
> >> nbnd=500,
> >> occupations='smearing', smearing='m-v', degauss=0.011,
> >> ecutwfc = 80,
> >> !lda_plus_u=.true., Hubbard_U(4)=4.3
> >> /
> >> &electrons
> >> mixing_beta=0.3,
> >> conv_thr=1.d-6
> >> mixing_mode='local-TF'
> >> mixing_ndim=12
> >> electron_maxstep=1000
> >> /
> >> &ions
> >> /
> >> ATOMIC_SPECIES
> >> La 138.90547 La.pbe-mt_fhi.UPF
> >> O 15.999 O.pbe-mt.UPF !F 18.998403 F.pbe-hgh.UPF
> >> H 1.00794 H.pbe-mt_fhi.UPF
> >> Fe 55.845 Fe.pbe-sp-mt_gipaw.UPF !Fe.pbe-mt_fhi.UPF
> >> !Fe.pbe-sp-mt_gipaw.UPF
> >> As 74.921596 As.pbe-mt_fhi.UPF
> >>
> >> CELL_PARAMETERS angstrom
> >> 11.97 0.00 0.00
> >> 0.00 3.991600575 0.00
> >> 0.00 0.00 8.636372966
> >>
> >> ATOMIC_POSITIONS crystal
> >> La 0.084333 0.251 0.144227
> >> La 0.417667 0.251 0.144227
> >> La 0.751 0.251 0.144227
> >> La 0.251 0.751 0.857773
> >> La 0.584333 0.751 0.857773
> >> La 0.917667 0.751 0.857773
> >> O 0.251 0.251 0.001
> >> H 0.584333 0.251 0.001
> >> O 0.917667 0.251 0.001
> >> O 0.084333 0.751 0.001
> >> O 0.417667 0.751 0.001
> >> O 0.751 0.751 0.001
> >> Fe 0.251 0.251 0.501
> >> Fe 0.584333 0.251 0.501
> >> Fe 0.917667 0.251 0.501
> >> Fe 0.084333 0.751 0.501
> >> Fe 0.417667 0.751 0.501
> >> Fe 0.751 0.751 0.501
> >> As 0.084333 0.251 0.648885
> >> As 0.417667 0.251 0.648885
> >> As 0.751 0.251 0.648885
> >> As 0.251 0.751 0.353115
> >> As 0.584333 0.751 0.353115
> >> As 0.917667 0.751 0.353115
> >>
> >> K_POINTS automatic
> >> 1 1 1 0 0 0
> >>
> >> UNQUOTE
> >> --
> >> Eleftheria Gkogkosi
> >>
> >> Applied Mathematics & Physics Dept.
> >> National Technical University of Athens
> >> http://users.ntua.gr/elefthe
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> > <+39%200432%20558222>
> >
> >
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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> ------------------------------
>
> Message: 3
> Date: Fri, 15 Sep 2017 15:17:16 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] Error forrtl: severe (24): end-of-file during
> read, unit 27, file /h/f/Q/pwscf.update
> To: Madhurya Chandel <madhurya.svnit at gmail.com>
> Cc: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCsvEZzShU=3qCVXE7mssHba84x0nQcs+WBEc8n=D
> GQ5FA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> I have run your job and cannot reproduce your problem
>
> On Tue, Sep 12, 2017 at 12:55 PM, Madhurya Chandel <
> madhurya.svnit at gmail.com
> > wrote:
>
> > Respected Sir,
> >
> > One more thing I am still not able to get the solution of the error
> >
> > forrtl: severe (24): end-of-file during read, unit 27, file
> > /home/f2013877/QE/Madhurya/pwscf.update
> > Image PC Routine Line
> Source
> > pw.x 0000000000B8E509 Unknown Unknown
> Unknown
> > pw.x 0000000000BC68CD Unknown Unknown
> Unknown
> > pw.x 0000000000BC492E Unknown Unknown
> Unknown
> > pw.x 000000000044061C extrapolation_mp_ 63
> > update_pot.f90
> > pw.x 000000000040679A run_pwscf_ 146
> > run_pwscf.f90
> > pw.x 00000000004064A5 MAIN__ 30
> > pwscf.f90
> > pw.x 000000000040641E Unknown Unknown
> Unknown
> > libc.so.6 00007FF3CA052B15 Unknown Unknown
> Unknown
> > pw.x 0000000000406329 Unknown Unknown
> Unknown
> >
> >
> > Why this "pwscf.update" file is generating after getting incomplete
> output
> > file along with above mention error?
> >
> > Thanking you
> >
> > With regards
> > Madhurya
> > Research scholar
> > BITS Pilani Goa Campus (INDIA)
> >
> >
> >
> > On Tue, Sep 12, 2017 at 4:16 PM, Madhurya Chandel <
> > madhurya.svnit at gmail.com> wrote:
> >
> >> Respected Sir,
> >>
> >> As you said in the previous mail that due to Fe-O and O-O distance my
> >> molecule will not converge.
> >> 1) So to make it converge what are the changes I have to do?
> >> 2) How will it affect the molecule converge? Is there any relation
> >> between distance and converge?
> >>
> >> Please help me to clear these point.
> >>
> >> Thanking you
> >>
> >> With regards
> >> Madhurya
> >> Research scholar
> >> BITS Pilani Goa Campus (INDIA)
> >>
> >>
> >> On Mon, Sep 11, 2017 at 12:19 PM, Paolo Giannozzi <
> p.giannozzi at gmail.com>
> >> wrote:
> >>
> >>> On Sun, Sep 10, 2017 at 4:05 PM, Madhurya Chandel <
> >>> madhurya.svnit at gmail.com> wrote:
> >>>
> >>>
> >>>> From where did you get this (*your input has Fe-O distance 0.17 A,
> >>>> O-O distance 0.28 A*)?
> >>>>
> >>>
> >>> from auxiliary code "dist.x", distributed with QE
> >>>
> >>>
> >>>> How this is creating the problem in my calculation?
> >>>>
> >>>
> >>> it will not converge
> >>>
> >>> --
> >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >>> <https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+
> 33100+Udine,+Italy&entry=gmail&source=g>
> >>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> >>> <+39%200432%20558222>
> >>>
> >>>
> >>
> >>
> >> --
> >>
> >> *Madhurya Chandel*
> >>
> >> *Research Scholar *
> >>
> >> *Department of Chemistry *
> >>
> >> *BITS PILANI, GOA campus*
> >>
> >> *+91-7507546773 <+91%2075075%2046773>*
> >>
> >
> >
> >
> > --
> >
> > *Madhurya Chandel*
> >
> > *Research Scholar *
> >
> > *Department of Chemistry *
> >
> > *BITS PILANI, GOA campus*
> >
> > *+91-7507546773 <+91%2075075%2046773>*
> >
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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> ------------------------------
>
> Message: 4
> Date: Fri, 15 Sep 2017 18:09:19 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of
> MnO2
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCtqreKKG9=C0zOJaPCx9CA8Zi7A4QRdBJM8TYOCAnhK0w at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> It's horribly slow to converge but it didn't give any "Cholesky error" to
> me in a quick test
>
> Paolo
>
> On Tue, Sep 12, 2017 at 1:42 AM, Lance Kavalsky <
> lance.kavalsky at mail.utoronto.ca> wrote:
>
> > Dear All,
> >
> >
> > I have tried the following changes to the system (see latest input file
> > below), all of which still converge to the non-magnetic state regardless
> of
> > starting magnetization:
> >
> >
> >
> > 1. Breaking the symmetry by treating the two O atoms as different
> > species (the unit cell contains 1 Mn and 2 O)
> > 2. Introducing the nbnd parameter into &system
> > 3. Running the simulation with a finer k-mesh (21x21x7)
> > 4. With and without the Hubbard correction
> > 5. With and without using noncolin=.true.
> > 6. And alternative pseudopotentials (namely
> Mn.pbe-spn-rrkjus_psl.0.3.1.UPF
> > and O.pbe-rrkjus.upf.UPF)
> >
> > Some papers mention that the ferromagnetism was observed, and others
> don't
> > mention it at all.
> >
> > I have approached the other members of my group as well to no avail. I
> > have been stuck with this for a month and would truly appreciate any
> > advice or other suggestions you may have.
> >
> > &control
> > disk_io = 'high',
> > calculation ='vc-relax',
> > restart_mode = 'from_scratch'
> > prefix = 'all',
> > outdir = './all',
> > Pseudo_dir = './'
> > nstep=250,
> > /
> >
> > &system
> > lda_plus_u=.true.
> > hubbard_U(1)= 3.9
> > degauss = 1.00000e-02
> > ecutrho = 2.25000e+02
> > ecutwfc = 2.50000e+01
> > ibrav = 0
> > nat = 3
> > nspin = 2
> > ntyp = 3
> > occupations = "smearing"
> > smearing = "gaussian"
> > starting_magnetization(1) = 1.00000
> > starting_magnetization(2) = -0.60000e+00
> > starting_magnetization(3) = -0.60000e+00
> > nbnd = 19
> >
> >
> >
> > /
> >
> > &electrons
> > conv_thr = 1.00000e-06
> > electron_maxstep = 200
> > mixing_beta = 4.00000e-01
> > startingpot = "atomic"
> > startingwfc = "atomic+random"
> >
> > /
> >
> > &ions
> > ion_dynamics = 'bfgs'
> > /
> >
> > &cell
> > cell_factor=6.0,
> > cell_dofree = '2Dxy',
> > /
> >
> >
> > CELL_PARAMETERS {angstrom}
> >
> > 2.240463696 -0.000000000 0.000000000
> > -1.120231848 1.940298414 0.000000000
> > 0.000000000 0.000000000 17.431921826
> >
> > ATOMIC_SPECIES
> >
> > Mn 54.9380 Mn.pbe-spn-rrkjus_psl.0.3.1.UPF
> > O1 15.9994 O.pbe-n-kjpaw_psl.0.1.upf
> > O2 15.9994 O.pbe-n-kjpaw_psl.0.1.upf
> >
> > ATOMIC_POSITIONS {angstrom}
> >
> > Mn 0.000000000 0.000000000 0.603503436
> > O1 1.120233376 0.646765629 -0.789807394
> > O2 -0.000000765 1.293533550 1.997300505
> >
> >
> >
> > K_POINTS automatic
> > 21 21 7 1 1 1
> >
> >
> >
> > Thanks so much,
> >
> > Lance Kavalsky
> > MASc student
> > Dept. of Materials Science and Engineering
> > University of Toronto
> >
> > ------------------------------
> > *From:* pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on
> behalf
> > of Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> > *Sent:* Thursday, September 7, 2017 3:39:53 AM
> > *To:* pw_forum at pwscf.org
> > *Subject:* Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of
> MnO2
> >
> > On 06/09/17 21:01, Lance Kavalsky wrote:
> > > I am no longer getting the error after increasing the energy cutoff of
> > > the wavefunctions to 250.0 Ry, decreasing the smearing to 0.01, and
> > > resetting the diagonalization back to davidson.
> >
> >
> > You mean of the charge density cutoff?
> >
> > > I have experimented with varying the starting magnetizations and it
> > > consistently converges to a non-magnetic state. However, M. Kan et al.
> > > showed that a ferromagnetic state should exist via DFT (J. Phys. Chem.
> > > Lett., *2013*, /4/ (20), pp 3382?3386). Is this lack of magnetic states
> > > in my investigations more likely a result of not yet discovering a
> > > suitable starting magnetization, or could there be another reason such
> > > as choice of pseudopotentials?
> > >
> > I do not know your system, but you may have to start with to different
> > species of Mg, in order to break symmetry. This is necessary if one of
> > the symmetries of your crystal send Mg1 to Mg2 changing its orientation.
> >
> > Example:
> >
> > nat=4, ntyp=3,
> > ...
> > starting_magnetization(1)=0.5 !Mn1
> > starting_magnetization(2)=0.5 !Mn2
> > starting_magnetization(3)=-0.5 !Oxygen
> > ...
> > ATOMIC_SPECIES
> > Mn1 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.upf
> > Mn2 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.upf
> > O 15.9994 O.pbe-n-kjpaw_psl.0.1.upf
> >
> > ATOMIC_POSITIONS {angstrom}
> > Mn1 1.463698094 2.529784343 0.000006382
> > Mn2 2.923484801 0.001355102 1.898036230
> > O 0.003938199 1.686984261 0.949009435
> > O 1.463753969 0.844151693 2.847056902
> >
> >
> > [resending to list]
> >
> > --
> > Dr. Lorenzo Paulatto
> > IdR @ IMPMC -- CNRS & Universit? Paris 6
> > phone: +33 (0)1 442 79822 / skype: paulatz
> > www: http://www-int.impmc.upmc.fr/~paulatto/
> > mail: 23-24/423 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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>
> ------------------------------
>
> Message: 5
> Date: Fri, 15 Sep 2017 16:50:03 +0000
> From: Musil F?lix <felix.musil at epfl.ch>
> Subject: [Pw_forum] TR: ibrav=2 and space_group=202: input coordinate
> missunderstood
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID: <1505494203693.78566 at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear QE developers,
>
>
> I am running the following input file and the resulting output has changed
> the non equivalent scaled atomic coordinates (see highlighted in yellow). I
> compared with space group 224 with ibrav=1 and these scaled coordinates do
> match. Is there a reason for this particular behavior ?
>
>
> Please find attached an input file to reproduce this behavior.
>
>
> Cheers,
>
>
> Felix Musil
>
>
> QE INPUT:
>
>
> &CONTROL
> calculation = "scf"
> outdir = "./out/"
> prefix = "qe"
> pseudo_dir = "/scratch/musil/run_qe/pseudo/SSSP_acc_PBE/"
> restart_mode = "from_scratch"
> verbosity = "high"
> wf_collect = .false.
> /
> &SYSTEM
> ecutrho = 40.00000
> ecutwfc = 10.00000
> ibrav = 2
> nat = 1
> nbnd = 57
> ntyp = 1
> occupations = "smearing"
> smearing = "cold"
> degauss = 0.010000
> space_group = 202
> A = 11.740480817708141
> /
> &ELECTRONS
> conv_thr = 0.10000000
> /
> ATOMIC_SPECIES
> Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal_sg
> Si 0.80567873 0.49498614 0.00500792
>
>
> QE OUTPUT:
>
>
> Program PWSCF v.6.1 (svn rev. 13369) starts on 15Sep2017 at 18:33: 4
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More details
> at
> http://www.quantum-espresso.org/quote
>
> Parallel version (MPI), running on 8 processors
> R & G space division: proc/nbgrp/npool/nimage = 8
> Reading input from /scratch/musil/data/check_
> input_errors/sg_202-f_0-0/qe.in
> .
>
> .
>
> .
>
>
> celldm(1)= 22.186293 celldm(2)= 0.000000 celldm(3)= 0.000000
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( -0.500000 0.000000 0.500000 )
> a(2) = ( 0.000000 0.500000 0.500000 )
> a(3) = ( -0.500000 0.500000 0.000000 )
>
>
> .
>
> .
>
> .
>
>
> Crystallographic axes
>
> site n. atom positions (cryst. coord.)
> 1 Si tau( 1) = ( 0.7043430 0.3056728 0.6842995 )
> 2 Si tau( 2) = ( 0.3056728 0.7043430 0.3056847 )
> 3 Si tau( 3) = ( 0.3056847 0.6842995 0.3056728 )
> 4 Si tau( 4) = ( 0.6842995 0.3056847 0.7043430 )
> 5 Si tau( 5) = ( 0.6842995 0.3056728 0.3056847 )
> 6 Si tau( 6) = ( 0.3056847 0.7043431 0.6842995 )
> 7 Si tau( 7) = ( 0.3056728 0.6842995 0.7043431 )
> 8 Si tau( 8) = ( 0.7043431 0.3056847 0.3056728 )
> 9 Si tau( 9) = ( 0.3056847 0.3056728 0.7043430 )
> 10 Si tau( 10) = ( 0.6842995 0.7043430 0.3056728 )
> 11 Si tau( 11) = ( 0.7043430 0.6842995 0.3056847 )
> 12 Si tau( 12) = ( 0.3056728 0.3056847 0.6842995 )
> 13 Si tau( 13) = ( 0.2956570 0.6943272 0.3157005 )
> 14 Si tau( 14) = ( 0.6943272 0.2956570 0.6943153 )
> 15 Si tau( 15) = ( 0.6943153 0.3157005 0.6943272 )
> 16 Si tau( 16) = ( 0.3157005 0.6943153 0.2956570 )
> 17 Si tau( 17) = ( 0.3157005 0.6943272 0.6943153 )
> 18 Si tau( 18) = ( 0.6943153 0.2956569 0.3157005 )
> 19 Si tau( 19) = ( 0.6943272 0.3157005 0.2956569 )
> 20 Si tau( 20) = ( 0.2956569 0.6943153 0.6943272 )
> 21 Si tau( 21) = ( 0.6943153 0.6943272 0.2956570 )
> 22 Si tau( 22) = ( 0.3157005 0.2956570 0.6943272 )
> 23 Si tau( 23) = ( 0.2956570 0.3157005 0.6943153 )
> 24 Si tau( 24) = ( 0.6943272 0.6943153 0.3157005 )
>
>
>
> F?lix Musil
> Doctoral Assistant - Ph.D Student
>
> EPFL STI IMX COSMO
> LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING
> Institute of Materials Science and Engineering
> MXG 319
> Station 12
> CH-1015 Lausanne
> Switzerland
>
> E-mail: felix.musil at epfl.ch
> http://cosmo.epfl.ch/
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> 6219eb70/attachment-0001.obj
>
> ------------------------------
>
> Message: 6
> Date: Fri, 15 Sep 2017 16:52:02 +0000
> From: Musil F?lix <felix.musil at epfl.ch>
> Subject: [Pw_forum] ibrav=2 and space_group=202: input coordinate
> misunderstood
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Message-ID: <1505494322738.4452 at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear QE developers,
>
> I am running the following input file and the resulting output has changed
> the non equivalent scaled atomic coordinates (see highlighted in yellow). I
> compared with space group 224 with ibrav=1 and these scaled coordinates do
> match. Is there a reason for this particular behavior ?
>
> Please find attached an input file to reproduce this behavior.
>
> Cheers,
>
> Felix Musil
>
> QE INPUT:
>
> &CONTROL
> calculation = "scf"
> outdir = "./out/"
> prefix = "qe"
> pseudo_dir = "/scratch/musil/run_qe/pseudo/SSSP_acc_PBE/"
> restart_mode = "from_scratch"
> verbosity = "high"
> wf_collect = .false.
> /
> &SYSTEM
> ecutrho = 40.00000
> ecutwfc = 10.00000
> ibrav = 2
> nat = 1
> nbnd = 57
> ntyp = 1
> occupations = "smearing"
> smearing = "cold"
> degauss = 0.010000
> space_group = 202
> A = 11.740480817708141
> /
> &ELECTRONS
> conv_thr = 0.10000000
> /
> ATOMIC_SPECIES
> Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal_sg
> Si 0.80567873 0.49498614 0.00500792
>
> QE OUTPUT:
>
> Program PWSCF v.6.1 (svn rev. 13369) starts on 15Sep2017 at 18:33: 4
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More details
> at
> http://www.quantum-espresso.org/quote
>
> Parallel version (MPI), running on 8 processors
> R & G space division: proc/nbgrp/npool/nimage = 8
> Reading input from /scratch/musil/data/check_
> input_errors/sg_202-f_0-0/qe.in
> .
> .
> .
>
> celldm(1)= 22.186293 celldm(2)= 0.000000 celldm(3)= 0.000000
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( -0.500000 0.000000 0.500000 )
> a(2) = ( 0.000000 0.500000 0.500000 )
> a(3) = ( -0.500000 0.500000 0.000000 )
>
> .
> .
> .
>
> Crystallographic axes
>
> site n. atom positions (cryst. coord.)
> 1 Si tau( 1) = ( 0.7043430 0.3056728 0.6842995 )
> 2 Si tau( 2) = ( 0.3056728 0.7043430 0.3056847 )
> 3 Si tau( 3) = ( 0.3056847 0.6842995 0.3056728 )
> 4 Si tau( 4) = ( 0.6842995 0.3056847 0.7043430 )
> 5 Si tau( 5) = ( 0.6842995 0.3056728 0.3056847 )
> 6 Si tau( 6) = ( 0.3056847 0.7043431 0.6842995 )
> 7 Si tau( 7) = ( 0.3056728 0.6842995 0.7043431 )
> 8 Si tau( 8) = ( 0.7043431 0.3056847 0.3056728 )
> 9 Si tau( 9) = ( 0.3056847 0.3056728 0.7043430 )
> 10 Si tau( 10) = ( 0.6842995 0.7043430 0.3056728 )
> 11 Si tau( 11) = ( 0.7043430 0.6842995 0.3056847 )
> 12 Si tau( 12) = ( 0.3056728 0.3056847 0.6842995 )
> 13 Si tau( 13) = ( 0.2956570 0.6943272 0.3157005 )
> 14 Si tau( 14) = ( 0.6943272 0.2956570 0.6943153 )
> 15 Si tau( 15) = ( 0.6943153 0.3157005 0.6943272 )
> 16 Si tau( 16) = ( 0.3157005 0.6943153 0.2956570 )
> 17 Si tau( 17) = ( 0.3157005 0.6943272 0.6943153 )
> 18 Si tau( 18) = ( 0.6943153 0.2956569 0.3157005 )
> 19 Si tau( 19) = ( 0.6943272 0.3157005 0.2956569 )
> 20 Si tau( 20) = ( 0.2956569 0.6943153 0.6943272 )
> 21 Si tau( 21) = ( 0.6943153 0.6943272 0.2956570 )
> 22 Si tau( 22) = ( 0.3157005 0.2956570 0.6943272 )
> 23 Si tau( 23) = ( 0.2956570 0.3157005 0.6943153 )
> 24 Si tau( 24) = ( 0.6943272 0.6943153 0.3157005 )
>
>
>
> F?lix Musil
> Doctoral Assistant - Ph.D Student
>
> EPFL STI IMX COSMO
> LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING
> Institute of Materials Science and Engineering
> MXG 319
> Station 12
> CH-1015 Lausanne
> Switzerland
>
> E-mail: felix.musil at epfl.ch
> http://cosmo.epfl.ch/
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20170915/
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>
> ------------------------------
>
> Message: 7
> Date: Fri, 15 Sep 2017 21:18:17 +0300
> From: H?seyin Yasin Uzunok <hyuzunok at sakarya.edu.tr>
> Subject: [Pw_forum] Tetrahedron and alpha2f.x problem
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAKjr0S+J+Dz59QXiD4760x_X20vmWzxSD_=yOs+B_DSq-aSt5A@
> mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE community,
>
> I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory
> for Aluminum. At first in the phonon calculation, it gave an error. So I
> recompiled it as suggested in this link;
>
> http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html
>
> With this, I can able to do phonon and electron phonon calculations with
> tetrahedron occupation. But I could not able to run alpha2f.x execution. I
> follow the suggestions and I found this entry;
>
> http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html
>
> I took the files in the links and tried to recompile the PHonon. (By the
> way, In the "Makefile" there is an UtilXlib that normally noy included. ?
> have found it at the internet but it was no use.) I have compiled the
> alpha2f.x and tried the tetre_example again. I have an error massage as
> follow;
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
> task # 0
> from phq_readin : error # 1
> reading inputph namelist
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
>
> Is this error caused by the phq_readin.f90 or is it about my executable
> file? Thanks in advance.
> --
> -----------------------------------------------------------
>
>
>
> *Ar?. G?r. H. Y. UZUNOK*
>
>
> *Sakarya ?niversitesi Fizik B?l?m?*
> *Tel:+90 264 2956192*
>
> *Gsm: +90 554 7300135*--------------------------------------------------
> -------------- next part --------------
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> 3202a6c9/attachment-0001.html
>
> ------------------------------
>
> Message: 8
> Date: Fri, 15 Sep 2017 21:31:51 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate
> misunderstood
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCs3oa+qtAPD2sSkRrEtL5FiWrTg-jOmS9DohbT_mRe5NA at mail.gmail.
> com>
> Content-Type: text/plain; charset="utf-8"
>
> If I remember correctly Wyckoff positions for fcc crystals are in simple
> cubic axis (the so-called "conventional" unit cell), while the atom you are
> looking at in the output is in crystal axis of the fcc cell. If you look at
> the same atom in cartesian axis:
> 1 Si tau( 1) = ( -0.6943213 0.4949861 0.5050079
> )
> it has the same x,y,z positions as the input one, displaced by (1.5, 0.0,
> 0.5)
>
> Paolo
>
> On Fri, Sep 15, 2017 at 6:52 PM, Musil F?lix <felix.musil at epfl.ch> wrote:
>
> > Dear QE developers,
> >
> > I am running the following input file and the resulting output has
> changed
> > the non equivalent scaled atomic coordinates (see highlighted in
> yellow). I
> > compared with space group 224 with ibrav=1 and these scaled coordinates
> do
> > match. Is there a reason for this particular behavior ?
> >
> > Please find attached an input file to reproduce this behavior.
> >
> > Cheers,
> >
> > Felix Musil
> >
> > QE INPUT:
> >
> > &CONTROL
> > calculation = "scf"
> > outdir = "./out/"
> > prefix = "qe"
> > pseudo_dir = "/scratch/musil/run_qe/pseudo/SSSP_acc_PBE/"
> > restart_mode = "from_scratch"
> > verbosity = "high"
> > wf_collect = .false.
> > /
> > &SYSTEM
> > ecutrho = 40.00000
> > ecutwfc = 10.00000
> > ibrav = 2
> > nat = 1
> > nbnd = 57
> > ntyp = 1
> > occupations = "smearing"
> > smearing = "cold"
> > degauss = 0.010000
> > space_group = 202
> > A = 11.740480817708141
> > /
> > &ELECTRONS
> > conv_thr = 0.10000000
> > /
> > ATOMIC_SPECIES
> > Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
> > ATOMIC_POSITIONS crystal_sg
> > Si 0.80567873 0.49498614 0.00500792
> >
> > QE OUTPUT:
> >
> > Program PWSCF v.6.1 (svn rev. 13369) starts on 15Sep2017 at 18:33: 4
> >
> > This program is part of the open-source Quantum ESPRESSO suite
> > for quantum simulation of materials; please cite
> > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> > URL http://www.quantum-espresso.org",
> > in publications or presentations arising from this work. More
> details
> > at
> > http://www.quantum-espresso.org/quote
> >
> > Parallel version (MPI), running on 8 processors
> > R & G space division: proc/nbgrp/npool/nimage = 8
> > Reading input from /scratch/musil/data/check_
> > input_errors/sg_202-f_0-0/qe.in
> > .
> > .
> > .
> >
> > celldm(1)= 22.186293 celldm(2)= 0.000000 celldm(3)= 0.000000
> > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
> >
> > crystal axes: (cart. coord. in units of alat)
> > a(1) = ( -0.500000 0.000000 0.500000 )
> > a(2) = ( 0.000000 0.500000 0.500000 )
> > a(3) = ( -0.500000 0.500000 0.000000 )
> >
> > .
> > .
> > .
> >
> > Crystallographic axes
> >
> > site n. atom positions (cryst. coord.)
> > 1 Si tau( 1) = ( 0.7043430 0.3056728 0.6842995
> )
> > 2 Si tau( 2) = ( 0.3056728 0.7043430 0.3056847
> )
> > 3 Si tau( 3) = ( 0.3056847 0.6842995 0.3056728
> )
> > 4 Si tau( 4) = ( 0.6842995 0.3056847 0.7043430
> )
> > 5 Si tau( 5) = ( 0.6842995 0.3056728 0.3056847
> )
> > 6 Si tau( 6) = ( 0.3056847 0.7043431 0.6842995
> )
> > 7 Si tau( 7) = ( 0.3056728 0.6842995 0.7043431
> )
> > 8 Si tau( 8) = ( 0.7043431 0.3056847 0.3056728
> )
> > 9 Si tau( 9) = ( 0.3056847 0.3056728 0.7043430
> )
> > 10 Si tau( 10) = ( 0.6842995 0.7043430 0.3056728
> )
> > 11 Si tau( 11) = ( 0.7043430 0.6842995 0.3056847
> )
> > 12 Si tau( 12) = ( 0.3056728 0.3056847 0.6842995
> )
> > 13 Si tau( 13) = ( 0.2956570 0.6943272 0.3157005
> )
> > 14 Si tau( 14) = ( 0.6943272 0.2956570 0.6943153
> )
> > 15 Si tau( 15) = ( 0.6943153 0.3157005 0.6943272
> )
> > 16 Si tau( 16) = ( 0.3157005 0.6943153 0.2956570
> )
> > 17 Si tau( 17) = ( 0.3157005 0.6943272 0.6943153
> )
> > 18 Si tau( 18) = ( 0.6943153 0.2956569 0.3157005
> )
> > 19 Si tau( 19) = ( 0.6943272 0.3157005 0.2956569
> )
> > 20 Si tau( 20) = ( 0.2956569 0.6943153 0.6943272
> )
> > 21 Si tau( 21) = ( 0.6943153 0.6943272 0.2956570
> )
> > 22 Si tau( 22) = ( 0.3157005 0.2956570 0.6943272
> )
> > 23 Si tau( 23) = ( 0.2956570 0.3157005 0.6943153
> )
> > 24 Si tau( 24) = ( 0.6943272 0.6943153 0.3157005
> )
> >
> >
> >
> > F?lix Musil
> > Doctoral Assistant - Ph.D Student
> >
> > EPFL STI IMX COSMO
> > LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING
> > Institute of Materials Science and Engineering
> > MXG 319
> > Station 12
> > CH-1015 Lausanne
> > Switzerland
> >
> > E-mail: felix.musil at epfl.ch
> > http://cosmo.epfl.ch/
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20170915/
> 43460ce8/attachment-0001.html
>
> ------------------------------
>
> Message: 9
> Date: Fri, 15 Sep 2017 20:22:04 +0000
> From: Musil F?lix <felix.musil at epfl.ch>
> Subject: Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate
> misunderstood
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1505499710106.22800 at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Paolo,
>
>
> I am not sure to understand. The documentation on ibrav=2 shows the
> following cell convention:
>
> 2 cubic F (fcc)
> v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
>
> which corresponds to a fcc primitive cell and the position input that I
> provide corresponds to this cell.
> How could the position input be in simple cubic while the cell input is a
> primitive cell ?
> Thanks for your prompt reply.
>
> Cheers,
>
> Felix
>
>
>
>
> F?lix Musil
> Doctoral Assistant - Ph.D Student
>
> EPFL STI IMX COSMO
> LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING
> Institute of Materials Science and Engineering
> MXG 319
> Station 12
> CH-1015 Lausanne
> Switzerland
>
> E-mail: felix.musil at epfl.ch
> http://cosmo.epfl.ch/
> ________________________________
> De : pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> de la part
> de Paolo Giannozzi <p.giannozzi at gmail.com>
> Envoy? : vendredi 15 septembre 2017 21:31
> ? : PWSCF Forum
> Objet : Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate
> misunderstood
>
> If I remember correctly Wyckoff positions for fcc crystals are in simple
> cubic axis (the so-called "conventional" unit cell), while the atom you are
> looking at in the output is in crystal axis of the fcc cell. If you look at
> the same atom in cartesian axis:
> 1 Si tau( 1) = ( -0.6943213 0.4949861 0.5050079
> )
> it has the same x,y,z positions as the input one, displaced by (1.5, 0.0,
> 0.5)
>
> Paolo
>
> On Fri, Sep 15, 2017 at 6:52 PM, Musil F?lix <felix.musil at epfl.ch<mailto:
> felix.musil at epfl.ch>> wrote:
> Dear QE developers,
>
> I am running the following input file and the resulting output has changed
> the non equivalent scaled atomic coordinates (see highlighted in yellow). I
> compared with space group 224 with ibrav=1 and these scaled coordinates do
> match. Is there a reason for this particular behavior ?
>
> Please find attached an input file to reproduce this behavior.
>
> Cheers,
>
> Felix Musil
>
> QE INPUT:
>
> &CONTROL
> calculation = "scf"
> outdir = "./out/"
> prefix = "qe"
> pseudo_dir = "/scratch/musil/run_qe/pseudo/SSSP_acc_PBE/"
> restart_mode = "from_scratch"
> verbosity = "high"
> wf_collect = .false.
> /
> &SYSTEM
> ecutrho = 40.00000
> ecutwfc = 10.00000
> ibrav = 2
> nat = 1
> nbnd = 57
> ntyp = 1
> occupations = "smearing"
> smearing = "cold"
> degauss = 0.010000
> space_group = 202
> A = 11.740480817708141
> /
> &ELECTRONS
> conv_thr = 0.10000000
> /
> ATOMIC_SPECIES
> Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal_sg
> Si 0.80567873 0.49498614 0.00500792
>
> QE OUTPUT:
>
> Program PWSCF v.6.1 (svn rev. 13369) starts on 15Sep2017 at 18:33: 4
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More details
> at
> http://www.quantum-espresso.org/quote
>
> Parallel version (MPI), running on 8 processors
> R & G space division: proc/nbgrp/npool/nimage = 8
> Reading input from /scratch/musil/data/check_
> input_errors/sg_202-f_0-0/qe.in<http://qe.in>
> .
> .
> .
>
> celldm(1)= 22.186293 celldm(2)= 0.000000 celldm(3)= 0.000000
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( -0.500000 0.000000 0.500000 )
> a(2) = ( 0.000000 0.500000 0.500000 )
> a(3) = ( -0.500000 0.500000 0.000000 )
>
> .
> .
> .
>
> Crystallographic axes
>
> site n. atom positions (cryst. coord.)
> 1 Si tau( 1) = ( 0.7043430 0.3056728 0.6842995 )
> 2 Si tau( 2) = ( 0.3056728 0.7043430 0.3056847 )
> 3 Si tau( 3) = ( 0.3056847 0.6842995 0.3056728 )
> 4 Si tau( 4) = ( 0.6842995 0.3056847 0.7043430 )
> 5 Si tau( 5) = ( 0.6842995 0.3056728 0.3056847 )
> 6 Si tau( 6) = ( 0.3056847 0.7043431 0.6842995 )
> 7 Si tau( 7) = ( 0.3056728 0.6842995 0.7043431 )
> 8 Si tau( 8) = ( 0.7043431 0.3056847 0.3056728 )
> 9 Si tau( 9) = ( 0.3056847 0.3056728 0.7043430 )
> 10 Si tau( 10) = ( 0.6842995 0.7043430 0.3056728 )
> 11 Si tau( 11) = ( 0.7043430 0.6842995 0.3056847 )
> 12 Si tau( 12) = ( 0.3056728 0.3056847 0.6842995 )
> 13 Si tau( 13) = ( 0.2956570 0.6943272 0.3157005 )
> 14 Si tau( 14) = ( 0.6943272 0.2956570 0.6943153 )
> 15 Si tau( 15) = ( 0.6943153 0.3157005 0.6943272 )
> 16 Si tau( 16) = ( 0.3157005 0.6943153 0.2956570 )
> 17 Si tau( 17) = ( 0.3157005 0.6943272 0.6943153 )
> 18 Si tau( 18) = ( 0.6943153 0.2956569 0.3157005 )
> 19 Si tau( 19) = ( 0.6943272 0.3157005 0.2956569 )
> 20 Si tau( 20) = ( 0.2956569 0.6943153 0.6943272 )
> 21 Si tau( 21) = ( 0.6943153 0.6943272 0.2956570 )
> 22 Si tau( 22) = ( 0.3157005 0.2956570 0.6943272 )
> 23 Si tau( 23) = ( 0.2956570 0.3157005 0.6943153 )
> 24 Si tau( 24) = ( 0.6943272 0.6943153 0.3157005 )
>
>
>
> F?lix Musil
> Doctoral Assistant - Ph.D Student
>
> EPFL STI IMX COSMO
> LABORATORY OF COMPUTATIONAL SCIENCE AND MODELLING
> Institute of Materials Science and Engineering
> MXG 319
> Station 12
> CH-1015 Lausanne
> Switzerland
>
> E-mail: felix.musil at epfl.ch<mailto:felix.musil at epfl.ch>
> http://cosmo.epfl.ch/
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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>
> ------------------------------
>
> Message: 10
> Date: Sat, 16 Sep 2017 10:23:59 +0530
> From: Phanikumar Pentyala <phani12.chem at gmail.com>
> Subject: [Pw_forum] Convergence with and without U parameter
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAOgLYHF7_-=Bo6zSLUTj7Yqn3_q43yP_3V9TqiXHxWpNaHZYQA at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi QE community,
>
> I am working on improving properties of doped metal oxides. Currently doing
> relaxation calculations for CeO2. I am facing a problem when relaxation
> calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*),
> calculation stopped *without any ERROR or CRASH message*. But when I am
> trying without HUBBARD parameter of 'Ce', calculation achieving
> convergence. Another interesting thing I observed from previous posts, When
> I tried with *U=1eV* (low values of HUBBARD), calculation achieving
> convergence. Can you please say what will be the reason for this behaviour?
> and Is there anywhere I am using wrong parameters in the input file? (Here
> I am attaching my input file for the reference)
>
>
> Thanks in advance
>
>
>
> Regards
>
> Phanikumar
> Research Scholar
> IIT Kharagpur, Kharagpur
> West Bengal, India.
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>
> ------------------------------
>
> Message: 11
> Date: Sat, 16 Sep 2017 14:13:28 +0900
> From: "Mitsuaki Kawamura" <mkawamura at issp.u-tokyo.ac.jp>
> Subject: Re: [Pw_forum] Tetrahedron and alpha2f.x problem
> To: "'PWSCF Forum'" <pw_forum at pwscf.org>
> Message-ID: <007601d32eaa$88399730$98acc590$@issp.u-tokyo.ac.jp>
> Content-Type: text/plain; charset="UTF-8"
>
> Dear Dr. UZUNOK
>
> Hello,
>
> I am sorry, the input-file format of alpha2f.x program was modified and
> the script for the example does not work correctly.
> The correct run_example script is included in the developing version of
> QE. It is available here:
>
> https://github.com/QEF/q-e/blob/master/PHonon/examples/
> tetra_example/run_example
>
> I am sorry for the inconvenience.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> ------------------------------------------------------
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mkawamura at issp.u-tokyo.ac.jp
> ------------------------------------------------------
>
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
> Behalf Of Huseyin Yasin Uzunok
> Sent: Saturday, September 16, 2017 3:18 AM
> To: PWSCF Forum <pw_forum at pwscf.org>
> Subject: [Pw_forum] Tetrahedron and alpha2f.x problem
>
> Dear QE community,
>
> I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory
> for Aluminum. At first in the phonon calculation, it gave an error. So I
> recompiled it as suggested in this link;
>
> http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html
>
> With this, I can able to do phonon and electron phonon calculations with
> tetrahedron occupation. But I could not able to run alpha2f.x execution. I
> follow the suggestions and I found this entry;
>
>
> http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html
>
> I took the files in the links and tried to recompile the PHonon. (By the
> way, In the "Makefile" there is an UtilXlib that normally noy included. ?
> have found it at the internet but it was no use.) I have compiled the
> alpha2f.x and tried the tetre_example again. I have an error massage as
> follow;
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
> task # 0
> from phq_readin : error # 1
> reading inputph namelist
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
>
> Is this error caused by the phq_readin.f90 or is it about my executable
> file? Thanks in advance.
> --
> -----------------------------------------------------------
> Ar?. G?r. H. Y. UZUNOK
> Sakarya ?niversitesi Fizik B?l?m?
> Tel:+90 264 2956192
> Gsm: +90 554 7300135
> --------------------------------------------------
>
>
>
>
> ------------------------------
>
> Message: 12
> Date: Sat, 16 Sep 2017 09:00:31 +0200
> From: Tone Kokalj <tone.kokalj at ijs.si>
> Subject: Re: [Pw_forum] ibrav=2 and space_group=202: input coordinate
> misunderstood
> To: pw_forum at pwscf.org
> Message-ID: <1505545231.29580.20.camel at ijs.si>
> Content-Type: text/plain; charset="UTF-8"
>
> On Fri, 2017-09-15 at 20:22 +0000, Musil F?lix wrote:
> > Dear Paolo,
> >
> > I am not sure to understand. The documentation on ibrav=2 shows the
> > following cell convention:
> > 2??????????cubic F (fcc)
> > ??????v1 = (a/2)(-1,0,1),??v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
> >
> > which corresponds to a fcc primitive cell and the position input that
> > I provide corresponds to this cell.?
> > How could the position input be in simple cubic while the cell input
> > is a primitive cell ?
>
> I haven't really follow this thread, but from the above I guess the
> problem arises from two possible sets of crystal coordinates for fcc,
> i.e. one pertaining to cubic conventional cell and the other to
> primitive fcc cell. That is, the conventional cell vectors are:
>
> V1=(a,0,0)
> V2=(0,b,0)
> V3=(0,0,c)
>
> whereas the primitive fcc cell vectors are the one that you stated
> above. The "problem" now arises, because the specs of Wyckoff positions
> in the input are expressed with respect to conventional V1,V2,V3
> vectors, whereas pw.x prints the crystal coordinates with respect to
> primitive v1,v2,v3 vectors in the output.
>
> Best regards,?
> Tone Kokalj
> --
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia?
> (tel: +386-1-477-3523 // fax: +386-1-251-9385)
>
>
>
> ------------------------------
>
> Message: 13
> Date: Sat, 16 Sep 2017 15:34:59 +0800
> From: balabi <balabi at qq.com>
> Subject: [Pw_forum] why k point parallelization -npool is so slow?
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <7AC89A03-BC59-4EDA-A369-00D10F7A201B at qq.com>+5DA987323F2BCEDE
> Content-Type: text/plain; charset="us-ascii"
>
> An HTML attachment was scrubbed...
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>
> ------------------------------
>
> Message: 14
> Date: Sat, 16 Sep 2017 16:55:52 +0800
> From: balabi <balabi at qq.com>
> Subject: [Pw_forum] ph.x nimage parallelization gives several blank
> output files
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <C1027DD2-0289-4368-BF4E-D69219ED5A74 at qq.com>+F6E7AB1EDA687EBE
> Content-Type: text/plain; charset="us-ascii"
>
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>
> ------------------------------
>
> Message: 15
> Date: Sat, 16 Sep 2017 11:54:03 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] Convergence with and without U parameter
> To: pw_forum at pwscf.org
> Message-ID: <b8115f09-3009-10b1-4a81-3dbc154fb4ef at impmc.upmc.fr>
> Content-Type: text/plain; charset="utf-8"
>
> On 16/09/17 06:53, Phanikumar Pentyala wrote:
> > Hi QE community,
> >
> > I am working on improving properties of doped metal oxides. Currently
> > doing relaxation calculations for CeO2. I am facing a problem when
> > relaxation calculation with HUBBARD parameter for 'Ce' (took from
> > literature *U=5eV*), calculation stopped *without any ERROR or CRASH
> > message*.
>
> Dear Phanikumar,
> there is always some error message, either from pw.x, from mpi or from
> the operating system. Maybe you did not see, if you are running in a
> computing cluster, ask the administrator for help on how to find out
> what's going on.
>
> A few more comments about your input:
> 1. you have disabled symmetry, is there any specific reason to do so?
> You system seems to be a unit cel with all the atoms moved around a bit,
> does the unit cell work?
> 2. you are not using spin polarization, I'm not sure it makes sense to
> do lda+U in this case
> 3. your cutoff of 40Ry is likely 3 or 4 times too small for FHI
> norm-conserving pseudopotential of Oxygen and Cerium
> 4. the values of U from literature are to be taken with care, because
> they are system dependent and pseudo-potential dependent.
>
> kind regards
>
>
> > But when I am trying without HUBBARD parameter of 'Ce', calculation
> > achieving convergence. Another interesting thing I observed from
> > previous posts, When I tried with *U=1eV* (low values of HUBBARD),
> > calculation achieving convergence. Can you please say what will be the
> > reason for this behaviour? and Is there anywhere I am using wrong
> > parameters in the input file? (Here I am attaching my input file for
> > the reference)
> >
> >
> > Thanks in advance
> >
> >
> >
> > Regards
> >
> > Phanikumar
> > Research Scholar
> > IIT Kharagpur, Kharagpur
> > West Bengal, India.
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> phone: +33 (0)1 442 79822 / skype: paulatz
> www: http://www-int.impmc.upmc.fr/~paulatto/
> mail: 23-24/423 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
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> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 122, Issue 16
> *****************************************
>
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