<HTML><BODY>Dear Prof Blaha,<br>Thank you for the solution.<br>Now standard calculations (with spinorbit also) work. k-Parallel version also work, until I try hybrid potentials.<br><br>When I run k-parallel calculations with hybrid potentials (spin-orbit included, reduced k-mesh), the code stops after HF on a first iteration with an error <br>"STOP error with energyhf_rbz files".<br><br>What can be the source of this error?<br><br>Note that on one machine hybrid potentials work without problems. <br><br>Sincerely yours,<br>Mikhail Nestoklon<br><br><br><br><blockquote style="border-left:1px solid #0857A6; margin:10px; padding:0 0 0 10px;">
Среда, 26 июня 2019, 11:16 +03:00 от Peter Blaha <pblaha@theochem.tuwien.ac.at>:<br>
<br>
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<div id="style_15615370150984792489_BODY">I can confirm the lapw2 problem with gfortran.<br>
<br>
According to the Fortran standard, you can specify status=scratch, but <br>
then you MUST NOT specify a "FILE=...". (ifort can handle this easily).<br>
<br>
You can edit x_lapw and remove the line with unit 15 in the lapw2: <br>
section (search for lapw2:, then go down until you find<br>
<br>
15,'GaAs.tmp', 'scratch','unformatted',0<br>
<br>
and delete it.<br>
<br>
(I will later on put an open of unit 15 in the rare cases we need it).<br>
<br>
<br>
On 6/26/19 12:52 AM, Mikhail Nestoklon wrote:<br>
> Thank you.<br>
> LAPW1 seem to work with default 4 threads.<br>
> Now run_lapw stops at the next step:<br>
> <br>
> STOP LAPW0 END<br>
> STOP LAPW1 END<br>
> STOP LAPW2 - Error. Check file lapw2.error<br>
> <br>
> $ cat lapw2.error<br>
> 'LAPW2' - can't open unit: 15<br>
> 'LAPW2' - filename: GaAs.tmp<br>
> 'LAPW2' - status: scratch form: unformatted<br>
> <br>
> In the update information it is mentioned that case.tmp is removed now. <br>
> However,<br>
> <br>
> $ cat lapw2.def<br>
> ...<br>
> 15,'GaAs.tmp', 'scratch','unformatted',0<br>
> ...<br>
> <br>
> <br>
> Sincerely<br>
> Mikhail<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> Вторник, 25 июня 2019, 12:54 +03:00 от Peter Blaha<br>
> <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>:<br>
> <br>
> Hi,<br>
> <br>
> I can confirm the fix for inputpars.F. Of course, according to<br>
> fortran standards a logical if should have an .eqv. operator<br>
> (although I<br>
> never "understood" what that should be good for ...).<br>
> <br>
> Also your second problem I have most likely recently seen myself. I<br>
> guess it happens only with OMP_NUM_THREAD > 1 (and goes away if you<br>
> explicitly set OMP_NUM_THREAD to 1).<br>
> <br>
> Together with Pavel Ondracka we have found a fix for the problem. It<br>
> happens only with OMP_NUM_THREAD >1 (more than one core) and only in<br>
> cases where the matrix size is that small as compared to the blocksize<br>
> (128), that the iouter-loop in hamilt.F is executed not by all<br>
> requested<br>
> cores, but only one (or a few) and the free core jumps immediately to<br>
> the "omp single" section (which was introduced to avoid idling of the<br>
> "last" core).<br>
> <br>
> I attach a patched hamilt.F for WIEN2k_19 / release 12.6.19<br>
> <br>
> A patched WIEN2k_19 /release 25.6.19. will be on the web shortly.<br>
> <br>
> Best regards<br>
> <br>
> On 6/24/19 11:45 PM, Mikhail Nestoklon wrote:<br>
> > Dear wien2k community,<br>
> > I am trying to run the new version of the code on a fresh install of<br>
> > Ubuntu 18.04.2 LTS.<br>
> > It is serial (with OMP) compilation with no libxc, fftw,<br>
> scalapack, elpa.<br>
> > Since WIEN2k_16 it was more or less Ok to compile the code with<br>
> gfortran,<br>
> > but with new version there are problems again.<br>
> ><br>
> > First, the new 19.1 version does not compile with gfortran<br>
> (7.4.0) with<br>
> > the error during lapw0 compilation<br>
> > > inputpars.F:664:8:<br>
> > > if(read_vhalf .eq. .true.) then<br>
> > > 1<br>
> > > Error: Logicals at (1) must be compared with .eqv. instead of .eq.<br>
> > If I fix the file in accordance with gfortran rules, it compiles.<br>
> > According to gcc, this is the ifort extension not working on "more<br>
> > standard" implementations.<br>
> ><br>
> > Second, when the code is compiled, running simple (GaAs) example<br>
> which<br>
> > works perfectly<br>
> > at least in WIEN2k 16, 17, 18 gives the error<br>
> > $ init_lapw -b<br>
> > $ run_lapw<br>
> > STOP LAPW0 END<br>
> > STOP SECLR4 - Error<br>
> ><br>
> > What possibly may go wrong here? I have no idea how to debug this<br>
> problem.<br>
> ><br>
> > Sincerely yours,<br>
> > Mikhail Nestoklon<br>
> ><br>
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> ><br>
> <br>
> -- <br>
> <br>
> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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> <br>
> <br>
> <br>
> -- <br>
> Mikhail Nestoklon<br>
> <br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
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<br>-- <br>Mikhail Nestoklon<br></BODY></HTML>