[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
> >
> > ______________________________
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> >
> >
> >
> > --
> > 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>
> >
> >
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> >
> > --
> > 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>
> >
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> >
> >
> >
> >
> > --
> > 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>
> >
> >
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> >
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> >
> >
> >
> >
> > --
> > 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/
> +--------------------------------------------------------------+
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