[Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

Jia Chen jiachenchem at gmail.com
Thu Aug 31 18:52:08 CEST 2017


Great, thank you very much. I copy my input file below. It will be very
helpful if you can tell anything is incorrect. Appreciate it.
===================================
&control
calculation         = 'scf',
restart_mode        = 'from_scratch',
nstep               = 5000,
max_seconds         = 84000,
wf_collect      = .TRUE.
outdir          = './'
pseudo_dir      = './'
/
&system
ibrav               = 0,
nat                 = 32,
ntyp                = 4,
ecutwfc             = 100.D0,   ! wave function cutoff
occupations     ='smearing'
degauss         =0.002
nspin   = 1
spline_ps = .true.
lda_plus_u      = .TRUE.
lda_plus_u_kind = 0
Hubbard_U(1)    =5.0
!Hubbard_J(1,1)   = 0.5
starting_magnetization(1)=0.0
/

&electrons
electron_maxstep        = 200
conv_thr        = 1.D-8
mixing_mode     = 'plain'
mixing_beta     = 0.2D0
/
&ions
/

&cell
!cell_dynamics = 'bfgs'
!press = 0.00
/

CELL_PARAMETERS {angstrom}
        7.0009999275         0.0000000000         0.0000000000
        0.0000000000        10.3559999466         0.0000000000
       -2.5006805806         0.0000000000         7.9845650713

ATOMIC_SPECIES
Co     1.00    Co.pbe-sp-mt_gipaw.UPF
K      1.00    K.pbe-tm-semi-gipaw-xy.UPF
N      1.00    N.pbe-tm-new-gipaw-dc.UPF
C      1.00    C.pbe-tm-new-gipaw-dc.UPF


ATOMIC_POSITIONS {Angstrom}
Co     0.000000000         5.177999973         0.000000000
Co    -1.250340290         0.000000000         3.992282536
K     3.203347102         7.930935236         1.002222654
K     1.296972208         2.425064711         6.982342536
K     2.547312498         2.752935263         2.990060000
K     1.953006849         7.603064684         4.994505071
K     0.000000000         0.000000000         0.000000000
K    -1.250340290         5.177999973         3.992282536
C     0.772793234         5.709262659         1.656797219
C     3.727526180         4.646737288         6.327767971
C     4.977866470         0.531262686         2.335485436
C    -0.477547019         9.824737261         5.649079636
C     5.430639095         4.620847312         0.905449658
C    -0.930319681         5.735152634         7.079115532
C     0.320020609         9.798847286         3.086832997
C     4.180298842         0.557152661         4.897732075
C     0.767450404         3.443370093         0.227560105
C     3.732869202         6.912630162         7.757004803
C     4.983209418         8.621369758         3.764722505
C    -0.482889937         1.734629880         4.219842804
N     1.250821945         6.012693810         2.634107989
N     3.249497685         4.343306137         5.350456844
N     4.499837901         0.834693837         1.358174546
N     0.000481581         9.521306110         6.626390763
N     4.491633074         4.281170320         1.449198582
N     0.008686519         6.074829627         6.535366370
N     1.259026809         9.459170293         2.543083834
N     3.241292747         0.896829654         5.441481237
N     1.260714400         2.488546784         0.387251417
N     3.239605156         7.867453162         7.597313654
N     4.489945446         7.666546758         3.605031118
N     0.010374109         2.689453189         4.379533953
K_POINTS automatic
1 1 1 0 0 0


On Thu, Aug 31, 2017 at 8:50 AM, Davide Ceresoli <davide.ceresoli at cnr.it>
wrote:

> I will also do some tests, but I'm busy in the next few days.
> D.
>
> On 08/31/2017 07:54 AM, Paolo Giannozzi wrote:
> > Unfortunately there isn't much that can be done unless the problem you
> mention
> > is reproduced
> >
> > On Wed, Aug 30, 2017 at 11:42 PM, Jia Chen <jiachenchem at gmail.com
> > <mailto:jiachenchem at gmail.com>> wrote:
> >
> >     what happened to me on four different machines when nspin = 1 is that
> >     prefix.hub files were created, but they are empty. One machine is
> Cori of
> >     nersc, and QE was the compiled by staffs there.
> >
> >     On Wed, Aug 30, 2017 at 4:15 PM, Paolo Giannozzi <
> p.giannozzi at gmail.com
> >     <mailto:p.giannozzi at gmail.com>> wrote:
> >
> >         It works for me on a simple test also for nspin=1
> >
> >         Paolo
> >
> >         On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen <jiachenchem at gmail.com
> >         <mailto:jiachenchem at gmail.com>> wrote:
> >
> >             Thank you very much for this! The special something in my
> >             calculation is npsin = 1, when it is 2, prefix.hub files
> were written.
> >
> >             Cheers
> >             Jia
> >
> >             On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi
> >             <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>>
> wrote:
> >
> >                 I was actually confusing the *.hub files (containing
> atomic
> >                 wavefunctions) with the "occup" file, containing
> occupancies of
> >                 the Hubbard manifold. Anyway: files *hub are written at
> the end
> >                 of the run in normal conditions, so there must be
> something
> >                 special about your calculation
> >
> >                 Paolo
> >
> >                 On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen <
> jiachenchem at gmail.com
> >                 <mailto:jiachenchem at gmail.com>> wrote:
> >
> >                     Dear Paolo Giannozzi,
> >
> >                     I used QE-6.1, and also tried QE-5.4. I checked
> prefix.save
> >                     directory, but didn't find prefix.hub files. Is
> writing
> >                     prefix.hub files an option can be activated? Thank
> you very
> >                     much?
> >
> >                     Cheers
> >
> >                     On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi
> >                     <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com
> >> wrote:
> >
> >                         It would help to know which version of the code
> you
> >                         used. In recent QE versions "prefix.hub" files
> have been
> >                         moved inside the "prefix.save/" directory. Maybe
> GIPAW
> >                         is trying to read them from the old location and
> the
> >                         empty files you see are just the result of a
> fortran
> >                         open of nonexistent files
> >
> >                         Paolo
> >
> >                         On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen
> >                         <jiachenchem at gmail.com <mailto:
> jiachenchem at gmail.com>>
> >                         wrote:
> >
> >                             Dear All,
> >
> >                             I am not sure if this is a good place to ask
> this
> >                             question, but since gipaw depends on QE, I
> might try
> >                             my luck here. I am trying to do nmr
> calculation with
> >                             gipaw based on DFT+U. The calculation ended
> on a
> >                             error message of missing prefix.hub files.
> Pwscf
> >                             actually created prefix.hub files with
> DFT+U, but
> >                             those file are empty. I hope gipaw experts
> here can
> >                             help me with this issue. Appreciate it.
> >
> >                             Cheers
> >                             Jia Chen
> >
> >                             ______________________________
> _________________
> >                             Pw_forum mailing list
> >                             Pw_forum at pwscf.org <mailto:
> Pw_forum at pwscf.org>
> >                             http://pwscf.org/mailman/listinfo/pw_forum
> >                             <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
> <tel:+39%200432%20558216>, fax
> >                         +39-0432-558222 <tel:+39%200432%20558222>
> >
> >
> >                         _______________________________________________
> >                         Pw_forum mailing list
> >                         Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >                         http://pwscf.org/mailman/listinfo/pw_forum
> >                         <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
> >                     <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 <tel:+39%200432%20558216>, fax
> >                 +39-0432-558222 <tel:+39%200432%20558222>
> >
> >
> >                 _______________________________________________
> >                 Pw_forum mailing list
> >                 Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >                 http://pwscf.org/mailman/listinfo/pw_forum
> >                 <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
> >             <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 <tel:+39%200432%20558216>, fax
> +39-0432-558222
> >         <tel:+39%200432%20558222>
> >
> >
> >         _______________________________________________
> >         Pw_forum mailing list
> >         Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> >         http://pwscf.org/mailman/listinfo/pw_forum
> >         <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
> >     <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
> >
>
> --
> +--------------------------------------------------------------+
>    Davide Ceresoli
>    CNR Institute of Molecular Science and Technology (CNR-ISTM)
>    c/o University of Milan, via Golgi 19, 20133 Milan, Italy
>    Email: davide.ceresoli at cnr.it
>    Phone: +39-02-50314276, +39-347-1001570 (mobile)
>    Skype: dceresoli
>    Website: http://sites.google.com/site/dceresoli/
> +--------------------------------------------------------------+
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170831/68de8493/attachment.html>


More information about the users mailing list