[Pw_forum] gipaw calculation with DFT+U missing prefix.hub files
Paolo Giannozzi
p.giannozzi at gmail.com
Fri Sep 1 15:22:25 CEST 2017
Oh, I see: it happens when there is a single k-point per pool, because in
that case atomic wavefunctions are just kept in memory and never saved to a
buffer. Quick-and-dirty solution: in PW/src/orthoatwfc.f90, remove the line
IF ( nks > 1 ) &
just before the line
CALL save_buffer (wfcU, nwordwfcU, iunhub, ik)
Paolo
On Thu, Aug 31, 2017 at 6:52 PM, Jia Chen <jiachenchem at gmail.com> wrote:
> 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 <(500)%20680-5806> 0.0000000000 7.
> 9845650713 <(984)%20565-0713>
>
> 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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>> >
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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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>> > http://pwscf.org/mailman/listinfo/pw_forum
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>> >
>> >
>> >
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>> > http://pwscf.org/mailman/listinfo/pw_forum
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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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>>
>
>
> _______________________________________________
> 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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