Thank you very much! On Fri, Sep 1, 2017 at 9:20 AM, Paolo Giannozzi <[email protected]> wrote:
> Oh, I see: it happens when there is a single k-point, 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 <[email protected]> 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 <[email protected]> >> 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 <[email protected] >>> > <mailto:[email protected]>> 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 < >>> [email protected] >>> > <mailto:[email protected]>> 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 < >>> [email protected] >>> > <mailto:[email protected]>> 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 >>> > <[email protected] <mailto:[email protected]>> >>> 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 < >>> [email protected] >>> > <mailto:[email protected]>> 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 >>> > <[email protected] <mailto: >>> [email protected]>> 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 >>> > <[email protected] <mailto: >>> [email protected]>> >>> > 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 >>> > [email protected] <mailto: >>> [email protected]> >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> > <http://pwscf.org/mailman/lis >>> tinfo/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 >>> > [email protected] <mailto:[email protected]> >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> > <http://pwscf.org/mailman/listinfo/pw_forum> >>> > >>> > >>> > >>> > _______________________________________________ >>> > Pw_forum mailing list >>> > [email protected] <mailto:[email protected]> >>> > 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 >>> > [email protected] <mailto:[email protected]> >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> > <http://pwscf.org/mailman/listinfo/pw_forum> >>> > >>> > >>> > >>> > _______________________________________________ >>> > Pw_forum mailing list >>> > [email protected] <mailto:[email protected]> >>> > 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 >>> > [email protected] <mailto:[email protected]> >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> > <http://pwscf.org/mailman/listinfo/pw_forum> >>> > >>> > >>> > >>> > _______________________________________________ >>> > Pw_forum mailing list >>> > [email protected] <mailto:[email protected]> >>> > 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: [email protected] >>> Phone: +39-02-50314276, +39-347-1001570 (mobile) >>> Skype: dceresoli >>> Website: http://sites.google.com/site/dceresoli/ >>> +--------------------------------------------------------------+ >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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> > >
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