<div dir="ltr">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. <br>===================================<br>&control<br>calculation = 'scf',<br>restart_mode = 'from_scratch',<br>nstep = 5000,<br>max_seconds = 84000,<br>wf_collect = .TRUE.<br>outdir = './'<br>pseudo_dir = './'<br>/<br>&system<br>ibrav = 0,<br>nat = 32,<br>ntyp = 4,<br>ecutwfc = 100.D0, ! wave function cutoff<br>occupations ='smearing'<br>degauss =0.002<br>nspin = 1<br>spline_ps = .true.<br>lda_plus_u = .TRUE.<br>lda_plus_u_kind = 0<br>Hubbard_U(1) =5.0<br>!Hubbard_J(1,1) = 0.5<br>starting_magnetization(1)=0.0<br>/<br><br>&electrons<br>electron_maxstep = 200<br>conv_thr = 1.D-8<br>mixing_mode = 'plain'<br>mixing_beta = 0.2D0<br>/<br>&ions<br>/<br><br>&cell<br>!cell_dynamics = 'bfgs'<br>!press = 0.00<br>/<br><br>CELL_PARAMETERS {angstrom}<br> 7.0009999275 0.0000000000 0.0000000000<br> 0.0000000000 10.3559999466 0.0000000000<br> -2.5006805806 0.0000000000 7.9845650713<br><br>ATOMIC_SPECIES<br>Co 1.00 Co.pbe-sp-mt_gipaw.UPF<br>K 1.00 K.pbe-tm-semi-gipaw-xy.UPF <br>N 1.00 N.pbe-tm-new-gipaw-dc.UPF <br>C 1.00 C.pbe-tm-new-gipaw-dc.UPF <br><br><br>ATOMIC_POSITIONS {Angstrom}<br>Co 0.000000000 5.177999973 0.000000000<br>Co -1.250340290 0.000000000 3.992282536<br>K 3.203347102 7.930935236 1.002222654<br>K 1.296972208 2.425064711 6.982342536<br>K 2.547312498 2.752935263 2.990060000<br>K 1.953006849 7.603064684 4.994505071<br>K 0.000000000 0.000000000 0.000000000<br>K -1.250340290 5.177999973 3.992282536<br>C 0.772793234 5.709262659 1.656797219<br>C 3.727526180 4.646737288 6.327767971<br>C 4.977866470 0.531262686 2.335485436<br>C -0.477547019 9.824737261 5.649079636<br>C 5.430639095 4.620847312 0.905449658<br>C -0.930319681 5.735152634 7.079115532<br>C 0.320020609 9.798847286 3.086832997<br>C 4.180298842 0.557152661 4.897732075<br>C 0.767450404 3.443370093 0.227560105<br>C 3.732869202 6.912630162 7.757004803<br>C 4.983209418 8.621369758 3.764722505<br>C -0.482889937 1.734629880 4.219842804<br>N 1.250821945 6.012693810 2.634107989<br>N 3.249497685 4.343306137 5.350456844<br>N 4.499837901 0.834693837 1.358174546<br>N 0.000481581 9.521306110 6.626390763<br>N 4.491633074 4.281170320 1.449198582<br>N 0.008686519 6.074829627 6.535366370<br>N 1.259026809 9.459170293 2.543083834<br>N 3.241292747 0.896829654 5.441481237<br>N 1.260714400 2.488546784 0.387251417<br>N 3.239605156 7.867453162 7.597313654<br>N 4.489945446 7.666546758 3.605031118<br>N 0.010374109 2.689453189 4.379533953<br>K_POINTS automatic<br>1 1 1 0 0 0<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Aug 31, 2017 at 8:50 AM, Davide Ceresoli <span dir="ltr"><<a href="mailto:davide.ceresoli@cnr.it" target="_blank">davide.ceresoli@cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I will also do some tests, but I'm busy in the next few days.<br>
D.<br>
<span class=""><br>
On 08/31/2017 07:54 AM, Paolo Giannozzi wrote:<br>
> Unfortunately there isn't much that can be done unless the problem you mention<br>
> is reproduced<br>
><br>
> On Wed, Aug 30, 2017 at 11:42 PM, Jia Chen <<a href="mailto:jiachenchem@gmail.com">jiachenchem@gmail.com</a><br>
</span><span class="">> <mailto:<a href="mailto:jiachenchem@gmail.com">jiachenchem@gmail.com</a>><wbr>> wrote:<br>
><br>
> what happened to me on four different machines when nspin = 1 is that<br>
> prefix.hub files were created, but they are empty. One machine is Cori of<br>
> nersc, and QE was the compiled by staffs there.<br>
><br>
> On Wed, Aug 30, 2017 at 4:15 PM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a><br>
</span><span class="">> <mailto:<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><wbr>> wrote:<br>
><br>
> It works for me on a simple test also for nspin=1<br>
><br>
> Paolo<br>
><br>
> On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen <<a href="mailto:jiachenchem@gmail.com">jiachenchem@gmail.com</a><br>
</span><span class="">> <mailto:<a href="mailto:jiachenchem@gmail.com">jiachenchem@gmail.com</a>><wbr>> wrote:<br>
><br>
> Thank you very much for this! The special something in my<br>
> calculation is npsin = 1, when it is 2, prefix.hub files were written.<br>
><br>
> Cheers<br>
> Jia<br>
><br>
> On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi<br>
</span><span class="">> <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a> <mailto:<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><wbr>> wrote:<br>
><br>
> I was actually confusing the *.hub files (containing atomic<br>
> wavefunctions) with the "occup" file, containing occupancies of<br>
> the Hubbard manifold. Anyway: files *hub are written at the end<br>
> of the run in normal conditions, so there must be something<br>
> special about your calculation<br>
><br>
> Paolo<br>
><br>
> On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen <<a href="mailto:jiachenchem@gmail.com">jiachenchem@gmail.com</a><br>
</span><span class="">> <mailto:<a href="mailto:jiachenchem@gmail.com">jiachenchem@gmail.com</a>><wbr>> wrote:<br>
><br>
> Dear Paolo Giannozzi,<br>
><br>
> I used QE-6.1, and also tried QE-5.4. I checked prefix.save<br>
> directory, but didn't find prefix.hub files. Is writing<br>
> prefix.hub files an option can be activated? Thank you very<br>
> much?<br>
><br>
> Cheers<br>
><br>
> On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi<br>
</span><span class="">> <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a> <mailto:<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>><wbr>> wrote:<br>
><br>
> It would help to know which version of the code you<br>
> used. In recent QE versions "prefix.hub" files have been<br>
> moved inside the "prefix.save/" directory. Maybe GIPAW<br>
> is trying to read them from the old location and the<br>
> empty files you see are just the result of a fortran<br>
> open of nonexistent files<br>
><br>
> Paolo<br>
><br>
> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen<br>
</span>> <<a href="mailto:jiachenchem@gmail.com">jiachenchem@gmail.com</a> <mailto:<a href="mailto:jiachenchem@gmail.com">jiachenchem@gmail.com</a>><wbr>><br>
<span class="">> wrote:<br>
><br>
> Dear All,<br>
><br>
> I am not sure if this is a good place to ask this<br>
> question, but since gipaw depends on QE, I might try<br>
> my luck here. I am trying to do nmr calculation with<br>
> gipaw based on DFT+U. The calculation ended on a<br>
> error message of missing prefix.hub files. Pwscf<br>
> actually created prefix.hub files with DFT+U, but<br>
> those file are empty. I hope gipaw experts here can<br>
> help me with this issue. Appreciate it.<br>
><br>
> Cheers<br>
> Jia Chen<br>
><br>
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> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
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> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
</span>> Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a> <tel:+39%200432%20558216>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
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> --<br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
><br>
<br>
</span><span class="HOEnZb"><font color="#888888">--<br>
+-----------------------------<wbr>------------------------------<wbr>---+<br>
Davide Ceresoli<br>
CNR Institute of Molecular Science and Technology (CNR-ISTM)<br>
c/o University of Milan, via Golgi 19, 20133 Milan, Italy<br>
Email: <a href="mailto:davide.ceresoli@cnr.it">davide.ceresoli@cnr.it</a><br>
Phone: <a href="tel:%2B39-02-50314276" value="+390250314276">+39-02-50314276</a>, <a href="tel:%2B39-347-1001570" value="+393471001570">+39-347-1001570</a> (mobile)<br>
Skype: dceresoli<br>
Website: <a href="http://sites.google.com/site/dceresoli/" rel="noreferrer" target="_blank">http://sites.google.com/site/<wbr>dceresoli/</a><br>
+-----------------------------<wbr>------------------------------<wbr>---+<br>
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</div></div></blockquote></div><br></div>