Re: [Pw_forum] Bulk Modulus Still present Bug in ev.x line 87
The bug you mention is fixed in the development version. This will be released in a month or so. On Thu, Mar 10, 2016 at 4:05 PM, Francesco Pelizza < francesco.peli...@strath.ac.uk> wrote: > Hi Dear Users and Developers, > > I would like just to let the community and developers to know that for > calcuolating the Bulk Modulus using "ev.x": > > The issues already reported from another user and solved from Paolo > Giannozi in 2010 if I well remember > > Chainging the 87 line of the "ev.f90" file from > """this READ(6,'(a)') bravais""" >> to this """READ(5,'(a)') bravais""" > > Is still present. > > The line should be READ(5,'(a)') bravais > > But if you download the latest version of QE for LINUX, the 87 line of > ev.f90 file is still """READ(6,'(a)') bravais""", so it won't work if > you execute ev.x > > Just to put in notice that eventually in the next release is convenient > to keep out that little issue > > > Sorry for bother for this small solved issue. > > > Have a good day > > Best Wishes > > Francesco Pelizza > ___ > Pw_forum mailing list > Pw_forum@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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Bulk Modulus Still present Bug in ev.x line 87
Hi Dear Users and Developers, I would like just to let the community and developers to know that for calcuolating the Bulk Modulus using "ev.x": The issues already reported from another user and solved from Paolo Giannozi in 2010 if I well remember Chainging the 87 line of the "ev.f90" file from """this READ(6,'(a)') bravais""" >> to this """READ(5,'(a)') bravais""" Is still present. The line should be READ(5,'(a)') bravais But if you download the latest version of QE for LINUX, the 87 line of ev.f90 file is still """READ(6,'(a)') bravais""", so it won't work if you execute ev.x Just to put in notice that eventually in the next release is convenient to keep out that little issue Sorry for bother for this small solved issue. Have a good day Best Wishes Francesco Pelizza ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Possible bug in TB09 MetaGGA
Greetings, Sorry for the long delay in responding... I tried setting the values manually for a small set of c's (see data.dat in attachment) with call xc_f90_mgga_x_tb09_set_par(xc_func, cc) and ran the silicon structure with the tpss pseudopotential in the QE site. Indeed, for c=1 I got the same value as the default calculation... (And a rather large gap although that had already been mentioned in another thread http://qe-forge.org/pipermail/pw_forum/2015-April/106571.html) I also tried computing the c parameter as per eq. 3 (see attach. cc_tb09.f90). For a (default) calculation with the same pseudo for Si I get cc = 1.0135. From the cc runs however, the 'optimal' value should be around 0.85 ~ 1.00, so there is a certain discrepancy with the original article... Just out of curiosity, is there a specific reason for the usage of TPSS in correlation instead of the original PW92? The former seems to be rather incompatible with non-tpss pseudos... Quoting Paolo Giannozzi : Hard to say. Since you already had a look at the problem, you are in the best position to find whether the code computes what it is expected to compute or not. Try to set c to 1, then to a different parameter, see what happens. Paolo On Wed, Feb 24, 2016 at 4:05 PM, Pedro Miguel Castro Borlido < pedro.borl...@uni-jena.de> wrote: Greetings, I understand that the implementation of the TB09 meta gga is done in Espresso though Libxc, as described in the article by Germaneau and colleagues. However, while looking through the code it seems that at no point the c parameter (equation 3 of PRL 102, 226401 (2009)) is set with xc_f90_mgga_x_tb09_set_par thus leaving c equal to 1 by default (i.e. the original BJ is used). Could someone please check if this is actually a bug of if c is actually set? Best regards, Pedro Borlido Friedrich-Schiller Universität Jena Institut für Festkörpertheorie und -optik Max-Wien-Platz 1 07743 Jena ___ Pw_forum mailing list Pw_forum@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 subroutine cc_tb09(rho, rho_core, rhog_core, cc) USE kinds,ONLY : DP USE fft_base, ONLY : dfftp USE cell_base,ONLY : omega, alat USE gvect,ONLY : g, nl,ngm USE scf, ONLY : scf_type USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum USE io_global,ONLY : stdout USE lsda_mod, ONLY : nspin ! type(scf_type), intent(in) :: rho real(DP),intent(in) :: rho_core(dfftp%nnr) complex(DP), intent(in) :: rhog_core(ngm) real(DP),intent(out) :: cc ! ! Local variables integer :: is, ir, idx0, idx, i, j, k real(dp) :: grho_abs real(dp),allocatable :: rhoout(:), grho(:,:) complex(dp), allocatable :: rhogsum(:) ! allocate( rhoout(dfftp%nnr) ) allocate( rhogsum(ngm) ) allocate( grho(3, dfftp%nnr) ) ! ! Get the total charge, including spins ! (We just use this routine for nspin=1 so not really relevant) rhoout(:) = rho_core(:) rhogsum(:) = rhog_core(:) ! do is=1, nspin rhoout(:) = rhoout(:) + rho%of_r(:,is) rhogsum(:) = rhogsum(:) + rho%of_g(:, is) end do ! ! Compute gradient call gradrho( dfftp%nnr, rhogsum, ngm, g, nl, grho ) ! ! Sum over real space cc = 0.0_dp ! #if defined(__MPI) idx0 = dfftp%nr1x * dfftp%nr2x * dfftp%ipp(me_bgrp + 1) #else idx0 = 0 #endif ! do ir = 1, dfftp%nnr ! ! ... Three dimentional indices ! idx = idx0 + ir - 1 k = idx / (dfftp%nr1x*dfftp%nr2x) idx = idx - (dfftp%nr1x*dfftp%nr2x)*k j = idx / dfftp%nr1x idx = idx - dfftp%nr1x*j i = idx ! ! ... Do not include points outside physical range ! if ( i >= dfftp%nr1 .or. j >= dfftp%nr2 .or. k >= dfftp%nr3 ) cycle ! grho_abs = sqrt( grho(1, ir)**2 + grho(2, ir)**2 + grho(3, ir)**2 ) ! cc = cc + grho_abs/rhoout(ir) ! end do ! cc = cc / ( dfftp%nr1*dfftp%nr2*dfftp%nr3 ) call mp_sum( cc, intra_bgrp_comm) ! ! ... Paramters from TB article ! cc = -0.012 + 1.023*sqrt(cc) ! deallocate( rhoout, rhogsum, grho ) end subroutine cc_tb09 # # cc # Final Energy (ry) # HOMO eV # LUMO eV # Gap eV # # Default run: -11.34597955 3.8591 5.5980 1.7389 0.50 -11.59246838 6.4581 6.2345 -0.2236 0.70 -11.53709797 5.4177 5.8598 0.4421 0.80 -11.49099695 4.8963 5.7233 0.8270 0.85 -11.46199529 4.6358 5.6724 1.0366 0.90 -11.42850210 4.3760 5.6341 1.2581 1.00 -11.34597955 3.8591 5.5980 1.7389 1.10 -11.23796484 3.3463 5.6239 2.2776 1.20 -11.09816747 2.8445 5.7249 2.8804 &control calculation = 'scf' prefix='silicon', pseudo_dir = '/work3_ifto/nu67qih/work_tran_blaha/pseudos.ncv', outdir='./tmp', verbosit
Re: [Pw_forum] ERROR IN ROUTINE CEGTERG
On Thu, Mar 10, 2016 at 3:06 PM, Yenner Bentarcurt < yenner.bentarc...@ciens.ucv.ve> wrote: Error in routine cegterg (41): > cannot allocate hc you either need a machine with more RAM memory, or you need to reduce your RAM requirements (there is a small section about this in the documentation) Paolo -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] ERROR IN ROUTINE CEGTERG
Dear QE users I am calculating a slab of iron oxide in a node cluster, managed by queuing system. This have 106 atoms (twice of unit cell). The job with unit-cell works well, however the slab does not run correctly (stays in the first scf), showing the following message: --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 1378 randomized atomic wfcs + 142 random wfc total cpu time spent up to now is 277.4 secs per-process dynamical memory: 387.0 Mb Self-consistent Calculation iteration # 1 ecut=40.00 Ry beta=0.25 Davidson diagonalization with overlap %% Error in routine cegterg (41): cannot allocate hc %% stopping ... if anyone knows this error, that can help me. Yenner __ Information from ESET Mail Security, version of virus signature database 13157 (20160310) __ The message was checked by ESET Mail Security. http://www.eset.com ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Restart pw.x in a different machine
On Wed, Mar 9, 2016 at 6:45 PM, Malicious Scientist < scientist.malici...@gmail.com> wrote: I want to migrate the execution between different machines > it is not going to work unless the different machines have the same binary representation of numbers, or unless you convert wavefunction and charge-density files to formatted and back to unformatted > but at first I'm trying to stop the computation and restart it at the same > machine, just with a different number of processes. > you cannot (for PW; for CP you can). Restarting from an incomplete job works only on the same machine and with the same number of processors. You can run a new job with a different number of processors only if you start from final data. Paolo On Tue, Mar 8, 2016 at 5:12 PM, Joshua Davis wrote: > Dear Joaquim, > > you may want to look up the "wfcollect" option under &CONTROL > > > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#__top__ > > Joshua Davis > Michigan State University > > On Tue, Mar 8, 2016 at 2:11 PM Malicious Scientist < > scientist.malici...@gmail.com> wrote: > >> Dear Nicola, >> >> Sorry, my mistake. >> >> --- >> Name: Joaquim José Xavier >> Institution: Faculdade de Educação, Ciências, e Letras do Sertão Central >> - Quixadá - Ceará - Brasil >> http://www.uece.br/feclesc/ >> --- >> >> On Tue, Mar 8, 2016 at 3:42 PM, Nicola Marzari >> wrote: >> >>> >>> Dear Malicious, >>> >>> PLEASE see the posting guidelines: >>> http://www.quantum-espresso.org/forum/#1.0 >>> >>> *Sign your post with your name and affiliation.* >>> >>> nicola >>> >>> >>> >>> On 08/03/2016 19:37, Malicious Scientist wrote: >>> > Hello Community, >>> > >>> > I would like to know if it is possible top stop a pw.x run, copy to >>> > files to a different machine, and then restart the computation. >>> > >>> > For example, to stop the execution, I would create a $prefix.EXIT file >>> > on the working directory (just like described at >>> > >>> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node19.html >>> ). >>> > >>> > After that, I would copy the entire working directory, including the >>> > scratch dir, to a remote server with the same version of QE installed. >>> > Then I would restart the computation setting the 'restart_mode' flag to >>> > 'restart' at the CONTROL namelist. >>> > >>> > Is this supposed to work? If so, may I restart the computation with a >>> > different number of CPUs? >>> > >>> > Thank you for your attention. >>> > >>> > >>> > ___ >>> > Pw_forum mailing list >>> > Pw_forum@pwscf.org >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> > >>> >>> -- >>> -- >>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL >>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL >>> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project >>> ___ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Raman spectra calculation for ZnO in the examples-resubmit
>From PHonon/examples/REAME: example05: This example shows how to use pw.x and ph.x to calculate the Raman tensor for AlAs. Paolo On Thu, Mar 10, 2016 at 6:49 AM, ＷＡＮＧ ＹＵＡＮＱＩＮＧ wrote: > Drear all, > > Hi. Sorry to send this email again. I guess last time no one noticed my > email, so now I send it again. > > Today, I examined the examples in PHonon/examples/examples15/. I found one > problem about the calculation of raman spectra for ZnO. In the reference > the file "zno.dm.out" writes: > > # mode [cm-1][THz] IR > 1 0.000.0. > 2 0.000.0. > 3 0.000.0. > 4 0.000.0. > 5 0.000.0. > 6 0.000.0. > 7 47.341.41930. > 8105.623.16640. > 9157.774.73000. >10214.726.43700. >11276.278.28250. >12337.53 10.11890. > > In this output I cannot find the intensity of Raman spectra. However, the > plot program actually try to plot the raman intensity, as shown below: > > plot 'plotdata_zno.dat' u ($2):($3) title ' ZnO-RAMAN' w i lw 2 > > It puzzles me a a lot. Is the column $3 the Raman intensity? I think it is > not. > > Then, I tried to add "lraman=.true.," in the input for PHonon calculation. > But it says "no elec. field with metals". > > Can anyone tell me how to get the raman intensity? > > Thank you in advance. > > Best regards, > > Yuanqing Wang > > > > End of Original Message > > > ___ > Pw_forum mailing list > Pw_forum@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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
