Dear Andrea, Thanks for your help!
I've tried with a 4x4x4 k-point mesh and nqx1=nqx2=nqx3=4 and the gap gives OK. I'll test convergence wrt nqx's too. Cheers Jeronimo. 2014-06-07 7:00 GMT-03:00 <pw_forum-request at pwscf.org>: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: QE v5.1 problem with projwfc.x when using rVV10 > functional (Paolo Giannozzi) > 2. regarding iotk error (kulwinder kaur) > 3. Mos2 spin orbital coupling (pourya) > 4. Re: Problem in VC-relaxation with fixed atomic positions > (Marcos Ver?ssimo Alves) > 5. GaAs: band gap with HSE is too large (Jer?nimo Peralta) > 6. Re: QE v5.1 problem with projwfc.x when using rVV10 > functional (Jin Chang) > 7. DFT+U: different oxidation states on the same element (charge > ordering) (Mauro Sgroi) > 8. Re: GaAs: band gap with HSE is too large (Andrea Ferretti) > 9. Re: DFT+U: different oxidation states on the same element > (charge ordering) (Matteo Cococcioni) > 10. Re: Mos2 spin orbital coupling (Pang Rui) > 11. Re: QE v5.1 problem with projwfc.x when using rVV10 > functional (Paolo Giannozzi) > 12. Re: regarding iotk error (Paolo Giannozzi) > 13. Finite Difference in PHonon (weeliat) > 14. Questions about qe-gpu (Lijuan He) > 15. Re: Mos2 spin orbital coupling (Pourya Ayria) > 16. Re: Mos2 spin orbital coupling (ashkan shekaari) > 17. help (deepika tripathi) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 6 Jun 2014 12:53:18 +0200 > From: Paolo Giannozzi <paolo.giannozzi at uniud.it> > Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using > rVV10 functional > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1402051998.12702.29.camel at fe12lx.fisica.uniud.it> > Content-Type: text/plain; charset="UTF-8" > > On Thu, 2014-06-05 at 21:15 -0400, Jin Chang wrote: > > > projwfc.x does not run and says that the vdW_kernel_table > > cannot be found, which makes me a bit puzzled because as far > > as I know rVV10 functional needs only rVV10_kernel_table > > the error message is not accurate, I just fixed it. Apart from > this minor problem, I am afraid that Lorenzo is right: the logic > is that postprocessing codes read pseudopotentials from the data > directory "outdir", not from "pseudo_dir". The reason is that in > principle, one should be able to transfer data files to another > machine and to read and process them there. Unfortunately the > kernel table needed fornonlocal functionals, which is stored in > "pseudo_dir", is not copied in the data directory. Ideas needed. > > P. > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > ------------------------------ > > Message: 2 > Date: Fri, 6 Jun 2014 16:41:43 +0530 > From: kulwinder kaur <kulwindercmp at gmail.com> > Subject: [Pw_forum] regarding iotk error > To: pw_forum at pwscf.org > Message-ID: > < > CAK4gmLFh5vq6-F6xM4Pc-ni1kXNDSpiMhDxPH9hkDk-NRc2ukQ at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > hello QE user > my calculation are running on cluster. the 'scf' calculation have done > correctly. but when i submit 'nscf' job. the following error occur > > FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=1) > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) > # CVS Revision: 1.23 > # foundl > # ERROR IN: iotk_close_read (iotk_files.f90:746) > # CVS Revision: 1.20 > please tell me where are problem? > > > -- > Regards > Kulwinder Kaur > Research scholar (CSIR) > Physics Department > Panjab University Chandigarh. > India > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140606/0a395b42/attachment-0001.html > > ------------------------------ > > Message: 3 > Date: Fri, 06 Jun 2014 20:17:55 +0900 > From: pourya <pourya at flex.phys.tohoku.ac.jp> > Subject: [Pw_forum] Mos2 spin orbital coupling > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <5391A363.6020208 at flex.phys.tohoku.ac.jp> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Dear all > Hi, > I calculate spin orbital coupling for Mos2 but I do not know why the > band dispersion is completely similar to non spin orbital coupling bands > structure. > I will deeply appreciate you to give me some points to understand where > my misunderstanding is. > > Thanks in advance, > > Pourya > PhD student of Tohoku University > > &control > calculation = 'bands' > prefix='mos2', > tstress = .true. > tprnfor = .true. > pseudo_dir = './pseudo', > outdir='./' > wf_collect = .true. > / > &system > ibrav = 4, > celldm(1) = 5.9735, > celldm(3) = 5, > nat = 3, > ntyp = 2, > nbnd =50, > ecutwfc = 50.0, > ecutrho = 250.0, > occupations = 'smearing' > smearing = 'm-v' > degauss = 0.02 > lspinorb = .true. > noncolin = .true. > / > &electrons > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > &ions > / > ATOMIC_SPECIES > Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF > S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS {alat} > Mo 0.00 0.00 0.00 > S 0.00 0.577350269 0.5019 > S 0.00 0.577350269 -0.5019 > K_POINTS {tpiba_b} > 4 > 0.00000000 0.00000000 -0.5019 50 > 0.66666667 0.00000000 -0.5019 50 > 0.50000000 0.28867500 -0.5019 50 > 0.00000000 0.00000000 -0.5019 50 > > > > ------------------------------ > > Message: 4 > Date: Fri, 6 Jun 2014 10:06:04 -0300 > From: Marcos Ver?ssimo Alves <marcos.verissimo.alves at gmail.com> > Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic > positions > To: "plug at infim.ro" <plug at infim.ro>, PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAOm7q= > Atx1QCwREGjeZ0zSV1AUMN5HzJnyOEXAHzw2TXNP8GCw at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Thanks, Nucu. That might be the reason. I suppose that, if I want to have > fixed cartesian coordinates, I'd have to dig into the code. i wonder if the > developers could give me a hint of where to change the code. It would, in > principle, be a simple matter: change the coordinates so that the cartesian > ones would remain the same, but would there be any caveats to that in the > context of variable-cell calculations? > > Best regards, > > Marcos > > On Friday, June 6, 2014, N. Plugaru <plug at infim.ro> wrote: > > > Dear Marcos > > > > Please, see this link, it is explanatory for vc-relax : > > > > http://qe-forge.org/pipermail/pw_forum/2014-March/103393.html > > > > Best regards, > > Nucu > > > > On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote: > > > Thanks, Arles, but I opened the relaxation on xcrysden and on the first > > > step the cell was hexagonal. > > > > > > Best, > > > > > > Marcos > > > > > > On Thursday, June 5, 2014, Arles V. Gil Rebaza <arvifis at gmail.com > > <javascript:;>> wrote: > > > > > >> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that > > >> there > > >> are some mistakes... you are using a square 2D lattice and not a > > >> hexagonal > > >> one. > > >> > > >> Best > > >> > > >> PhD. Arles V. Gil Rebaza > > >> Instituto de F??sica La Plata > > >> La Plata - Argentina > > >> > > >> > > >> 2014-06-05 21:40 GMT-03:00 Marcos Ver??ssimo Alves < > > >> marcos.verissimo.alves at gmail.com <javascript:;> > > >> <javascript:_e(%7B%7D,'cvml','marcos.verissimo.alves at gmail.com > > <javascript:;>');>>: > > >> > > >>> Hi all, > > >>> > > >>> I am trying to perform a cell optimization for graphene in which I > > >>> would > > >>> like to fix the atomic positions so as to have arbitrary bond > lengths, > > >>> and > > >>> see what happens to the in-plane cell vectors. Thus I would like to > > >>> keep > > >>> the atomic positions fixed and let the in-plane cell vectors change. > > >>> > > >>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically) > > >>> fixing atomic positions (specified in Angstrom) with "0 0 0" after > the > > >>> cartesian coordinates. The problem is, the coordinates do not remain > > >>> fixed > > >>> during the cell optimization: > > >>> > > >>> ATOMIC_POSITIONS (angstrom) > > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > > >>> C 1.508583432 0.000000000 7.000000000 0 0 0 > > >>> -- > > >>> ATOMIC_POSITIONS (angstrom) > > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > > >>> C 1.553137965 0.000000000 7.000000000 0 0 0 > > >>> -- > > >>> ATOMIC_POSITIONS (angstrom) > > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > > >>> C 1.583982256 0.000000000 7.000000000 0 0 0 > > >>> -- > > >>> ATOMIC_POSITIONS (angstrom) > > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > > >>> C 1.592677072 0.000000000 7.000000000 0 0 0 > > >>> -- > > >>> ATOMIC_POSITIONS (angstrom) > > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > > >>> C 1.597484048 0.000000000 7.000000000 0 0 0 > > >>> -- > > >>> ATOMIC_POSITIONS (angstrom) > > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > > >>> C 1.599092143 0.000000000 7.000000000 0 0 0 > > >>> -- > > >>> ATOMIC_POSITIONS (angstrom) > > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > > >>> C 1.598936919 0.000000000 7.000000000 0 0 0 > > >>> -- > > >>> ATOMIC_POSITIONS (angstrom) > > >>> C 0.000000000 0.000000000 7.000000000 0 0 0 > > >>> C 1.598936919 0.000000000 7.000000000 0 0 0 > > >>> > > >>> My input is as follows: > > >>> > > >>> &control > > >>> calculation='vc-relax' > > >>> restart_mode='from_scratch', > > >>> prefix='graphene', > > >>> pseudo_dir = '/home/mverissi/pseudos_espresso', > > >>> outdir='./' > > >>> / > > >>> &system > > >>> ibrav=0, > > >>> celldm(1)=4.073139044, > > >>> nat=2, > > >>> ntyp=1, > > >>> nspin = 1, > > >>> ecutwfc = 28.0, > > >>> ecutrho = 252.0, > > >>> occupations='smearing', > > >>> smearing='methfessel-paxton', > > >>> degauss=0.001, > > >>> nbnd=10, > > >>> / > > >>> &electrons > > >>> conv_thr = 1.0e-9, > > >>> mixing_beta = 0.7 > > >>> / > > >>> &ions > > >>> ion_dynamics='bfgs' > > >>> / > > >>> &cell > > >>> cell_dynamics = 'bfgs', > > >>> cell_dofree = '2Dxy', > > >>> / > > >>> ATOMIC_SPECIES > > >>> C 12.0107 C.pbe-rrkjus.UPF > > >>> ATOMIC_POSITIONS {angstrom} > > >>> C 0.0 >>> Pw_forum at pwscf.org <javascript:;> > > <javascript:_e(%7B%7D,'cvml','Pw_forum at pwscf.org <javascript:;>');> > > >>> http://pwscf.org/mailman/listinfo/pw_forum > > >>> > > >> > > >> > > >> > > >> -- > > >> ###---------> Arles V. <---------### > > >> > > > _______________________________________________ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org <javascript:;> > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org <javascript:;> > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140606/d8557cfd/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Fri, 6 Jun 2014 11:13:21 -0300 > From: Jer?nimo Peralta <jeronimop02 at gmail.com> > Subject: [Pw_forum] GaAs: band gap with HSE is too large > To: pw_forum at pwscf.org > Message-ID: > <CAJu+mGYjkh+VBqCMSh3fouYawJevkSgzE7S= > bwaFzWwyBOq7Pw at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear all, > > I'm using HSE to study bulk GaAs, but even with the parameters cited in the > literature (number of k points, exx_fraction=0.35, lattice > parameters=10.77, ecutwfc=50 Ry, etc) I'm not able to reproduce the > bandgap. It should give ~1.43 eV. > > I'm getting a very large value ~ 3 eV. Even with smaller values of > exx_fraction =0.15, the gap is still too large. I've tested different norm > conserving PBE pseudopotentials, k point convergence (up to 8x8x8), energy > cutoff convergence, but this discrepancy persists. > > I'm computing the DOS directly from a scf run, and it gives ok except for > the value of gap. I would be very grateful if someone has any idea or > information on this. Cheers, > > Jeronimo. > > ------------------------- > > A typical input file is: > > &control > calculation='scf', > restart_mode='from_scratch', > prefix='GaAsbulk' > pseudo_dir = '/home/j/Pseudos-QE', > outdir='./temp', > disk_io='high' > / > &system > ibrav=2, > celldm(1)=10.77, > nat=2, > ntyp=2, > ecutwfc=60.0d0, > nspin=1, > occupations='tetrahedra', > input_dft='hse', > exx_fraction=0.35 > / > > &electrons > conv_thr=1d-8, > mixing_beta=0.7, > diagonalization='david' > / > > ATOMIC_SPECIES > Ga 69.723 Ga.pbe-hgh.UPF > As 74.92160 As.pbe-hgh.UPF > > ATOMIC_POSITIONS alat > Ga 0.0 0.0 0.0 > As 0.25 0.25 0.25 > > K_POINTS automatic > 5 5 5 0 0 0 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140606/99acdcd2/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Fri, 6 Jun 2014 10:19:05 -0400 > From: Jin Chang <jinhyun.chang at gmail.com> > Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using > rVV10 functional > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <43377607-0121-4544-82A7-BD83933174CD at gmail.com> > Content-Type: text/plain; charset=us-ascii > > Thank you very much for your prompt answer. I checked my previous > calculations using vdW-DF > and found that the vdW_kernel_table was copied in the prefix.save folder, > which didn't happen for > rVV10 case. > > So I did copy the rVV10_kernel_table there (same folder where the copied > UPF file resides) but > received the same error message. I was not sure if it is looking for the > vdW_kernel_table (I don't > think it should) so I also placed the vdW_kernel_table but the error > message didn't change. In the > $prefix.save folder, I have rVV10_kernel_table, vdW_kernel_table, > charge_density.dat, data-file.xml, > charge_density.old.dat, and many K00## folders. > > Is there something that I am not doing right? > > Thank you again for your help and suggestions. > > All the best, > > > Jin Chang, University of Toronto > > > > > > > > > > > > ------------------------------ > > Message: 7 > Date: Fri, 6 Jun 2014 16:39:06 +0200 > From: Mauro Sgroi <maurofrancesco.sgroi at gmail.com> > Subject: [Pw_forum] DFT+U: different oxidation states on the same > element (charge ordering) > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAHW1DxLEebBWCP0AVw986ZFdESrH+91LPF5G3VdKLEfJbHuaiA at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear all, > I'm trying to study the phase separation in LixFePO4 using DFT+U. > The reference article that I'm using is PRB 69, 201101 (R) 2004, "Phase > separation in LixFePO4 induced by correlation effects, Zhou et al. > > The authors compare, using VASP, standard DFT with DFT+U and obtain the > correct description of the material with the latter approach. In particular > they found that is possible to describe the formation of two type of ion, > Fe2+ and Fe3+, according to to the different position in the unit cell in > the partially lithiated structures. With GGA all Fe ions have the same > occupancies, regardless the position in the cell and the fact that they are > more or less near a lithium ion. > To obtain this result with DFT+U they had to force the breaking of the > symmetry of the structure and, I imagine, they set the initial occupations > in some way to force the desired electronic configuration. > > I'm trying to do the same, differentiating the Fe atoms, breaking the > symmetry and using starting_ns_eigenvalue to force the initial occupations. > My problem is that at the end of the calculation I got always the same > occupations on the 4 Fe atoms in the structure (more or less, the > difference could be 0.3 electrons). > > I'm using lda_plus_u_kind=0, but also using the other approach was not > beneficial. > > My input file is below. > Have you any suggestion? > > Thanks a lot in advance and best regards, > Mauro Sgroi. > > &control > calculation='scf', > pseudo_dir = "/usr2/sgroi/DATABASE/ESPRESSO", > prefix='lifepo4_scfU', > outdir='/home/dati/espresso/temp', > / > &system > ibrav=8, celldm(1)=19.748515, celldm(2)=0.586193, celldm(3)=0.441599, > nat=27, ntyp=5, nosym=.true. > ecutwfc=40, ecutrho=400, nbnd=130, occupations='fixed', nspin=2, > tot_magnetization=17, > lda_plus_u=.true., Hubbard_U(2)=4., Hubbard_U(3)=4.475, > starting_ns_eigenvalue(5,2,2)=0, > starting_ns_eigenvalue(4,2,2)=0, > starting_ns_eigenvalue(3,2,2)=0, > starting_ns_eigenvalue(2,2,2)=0, > starting_ns_eigenvalue(1,2,2)=0, > starting_ns_eigenvalue(5,2,3)=1, > starting_ns_eigenvalue(4,2,3)=0, > starting_ns_eigenvalue(3,2,3)=0, > starting_ns_eigenvalue(2,2,3)=0, > starting_ns_eigenvalue(1,2,3)=0 > / > &electrons > conv_thr=1.0d-8, electron_maxstep=100, mixing_beta=0.5 > / > > ATOMIC_SPECIES > Li 6.941 Li.pbe-s-van_ak.UPF > Fe1 55.847 Fe.pbe-sp-van_ak.UPF > Fe2 55.847 Fe.pbe-sp-van_ak.UPF > P 15.9994 P.pbe-van_ak.UPF > O 30.9737 O.pbe-van_ak.UPF > > ATOMIC_POSITIONS {crystal} > Fe1 0.281537138 0.250000000 0.981851206 1 0 1 > P 0.103893879 0.250000000 0.415586970 1 0 1 > O 0.119764467 0.250000000 0.744164738 1 0 1 > O 0.447356144 0.250000000 0.201257756 1 0 1 > O 0.187375840 0.060350405 0.283173864 > Li 0.500000000 0.000000000 0.500000000 0 0 0 > Fe2 0.211199573 0.750000000 0.474632077 1 0 1 > P 0.405092969 0.750000000 0.922566801 1 0 1 > O 0.401164833 0.750000000 0.251505445 1 0 1 > O 0.041727760 0.750000000 0.686207216 1 0 1 > O 0.336134397 0.956851552 0.790300073 > Li 0.000000000 0.500000000 0.000000000 0 0 0 > Fe2 0.719627852 0.750000000 0.020422522 1 0 1 > P 0.902369089 0.750000000 0.575773635 1 0 1 > O 0.896492242 0.750000000 0.246982466 1 0 1 > O 0.540334658 0.750000000 0.790913565 1 0 1 > O 0.840097513 0.539754373 0.720678002 > Li 0.500000000 0.500000000 0.500000000 0 0 0 > Fe2 0.786894270 0.250000000 0.525238732 1 0 1 > P 0.588956858 0.250000000 0.078832190 1 0 1 > O 0.587126133 0.250000000 0.749458661 1 0 1 > O 0.966454798 0.250000000 0.315230191 1 0 1 > O 0.654364669 0.453679217 0.216461848 > O 0.822813149 0.944845411 0.700568536 > O 0.653714964 0.047069624 0.216100948 > O 0.172021112 0.453011228 0.263457462 > O 0.335493673 0.543326856 0.788919121 > > K_POINTS {automatic} > 2 4 8 1 1 1 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140606/32ca8d20/attachment-0001.html > > ------------------------------ > > Message: 8 > Date: Fri, 6 Jun 2014 16:49:50 +0200 (CEST) > From: Andrea Ferretti <andrea.ferretti at unimore.it> > Subject: Re: [Pw_forum] GaAs: band gap with HSE is too large > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <alpine.DEB.2.00.1406061649120.11979 at potzie> > Content-Type: text/plain; charset="utf-8" > > > > Hi Jeronimo, > > after a quick look it seems you are not defining the q grid (nqx1, nqx2, > nqx3, > SYSTEM namelist) used in the EXX calculation. Not sure it is still like > that, > but in the past the default value used to be just the gamma point (which > may > explain a very poor result for a bulk system like GaAs) > instead, nqx's should be equal to the nk's used to generate the kpt mesh > (you > can try to use a smaller q grid, but carefully checking the convergence) > > BTW: as a second check, the parameter governing the range separation may > also > need to be controlled > > take care > Andrea > > > > > > Dear all,? > > I'm using HSE to study bulk GaAs, but even with the parameters?cited in > the > > literature??(number of k points, > > exx_fraction=0.35, lattice parameters=10.77, ecutwfc=50 Ry, etc) I'm not > able > > to reproduce the bandgap. It > > should give ~1.43 eV. ? > > > > I'm getting a very large value ~ 3 eV. ?Even with smaller values of > > exx_fraction =0.15, the gap is still too > > large. I've tested different norm conserving PBE pseudopotentials, k > point > > convergence (up to 8x8x8), energy > > cutoff convergence, but this discrepancy persists.? > > > > I'm computing the DOS directly from a scf run, and it gives ok except > for the > > value of gap. I would be very > > grateful if someone has any idea or information on this. Cheers,? > > > > Jeronimo. > > > > ------------------------- > > > > A typical input file is: > > > > ?&control > > ? ? calculation='scf', > > ? ? restart_mode='from_scratch', > > ? ? prefix='GaAsbulk' > > ? ? pseudo_dir = '/home/j/Pseudos-QE', > > ? ? outdir='./temp', > > ? ? disk_io='high' > > ?/ > > ?&system > > ? ? ibrav=2, > > ? ? celldm(1)=10.77, > > ? ? nat=2, > > ? ? ntyp=2, > > ? ? ecutwfc=60.0d0, > > ? ? nspin=1, > > ? ? occupations='tetrahedra', > > ? ? input_dft='hse', > > ? ? exx_fraction=0.35 > > ?/ > > > > ? &electrons > > ? ? conv_thr=1d-8, > > ? ? mixing_beta=0.7, > > ? ? diagonalization='david' > > ?/ > > > > ? ATOMIC_SPECIES > > ? ?Ga ? 69.723 ? Ga.pbe-hgh.UPF > > ? ?As ? 74.92160 As.pbe-hgh.UPF > > > > ? ATOMIC_POSITIONS ?alat > > ? ? Ga 0.0 ? 0.0 ? 0.0 > > ? ? As 0.25 ?0.25 ?0.25 > > > > ? K_POINTS ? automatic > > ? ? ?5 5 5 0 0 0? > > > > > > -- > Andrea Ferretti > S3 Center, Istituto Nanoscienze, CNR > via Campi 213/A, 41125, Modena, Italy > Tel: +39 059 2055322; Skype: andrea_ferretti > URL: http://www.nano.cnr.it > > ------------------------------ > > Message: 9 > Date: Fri, 6 Jun 2014 16:55:02 +0200 > From: Matteo Cococcioni <matteo at umn.edu> > Subject: Re: [Pw_forum] DFT+U: different oxidation states on the same > element (charge ordering) > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAMZASgGTiU6F4+cDqrcM5wvSSEd+HCxZTt0c8K+OawQBHyuAVw at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Mauro, > > one thing I notice is that you are using occupation fixed. is there a > reason for that? this, I think, might actually cause the result you are not > happy about. > > Matteo > > > On Fri, Jun 6, 2014 at 4:39 PM, Mauro Sgroi < > maurofrancesco.sgroi at gmail.com> > wrote: > > > Dear all, > > I'm trying to study the phase separation in LixFePO4 using DFT+U. > > The reference article that I'm using is PRB 69, 201101 (R) 2004, "Phase > > separation in LixFePO4 induced by correlation effects, Zhou et al. > > > > The authors compare, using VASP, standard DFT with DFT+U and obtain the > > correct description of the material with the latter approach. In > particular > > they found that is possible to describe the formation of two type of ion, > > Fe2+ and Fe3+, according to to the different position in the unit cell in > > the partially lithiated structures. With GGA all Fe ions have the same > > occupancies, regardless the position in the cell and the fact that they > are > > more or less near a lithium ion. > > To obtain this result with DFT+U they had to force the breaking of the > > symmetry of the structure and, I imagine, they set the initial > occupations > > in some way to force the desired electronic configuration. > > > > I'm trying to do the same, differentiating the Fe atoms, breaking the > > symmetry and using starting_ns_eigenvalue to force the initial > occupations. > > My problem is that at the end of the calculation I got always the same > > occupations on the 4 Fe atoms in the structure (more or less, the > > difference could be 0.3 electrons). > > > > I'm using lda_plus_u_kind=0, but also using the other approach was not > > beneficial. > > > > My input file is below. > > Have you any suggestion? > > > > Thanks a lot in advance and best regards, > > Mauro Sgroi. > > > > &control > > calculation='scf', > > pseudo_dir = "/usr2/sgroi/DATABASE/ESPRESSO", > > prefix='lifepo4_scfU', > > outdir='/home/dati/espresso/temp', > > / > > &system > > ibrav=8, celldm(1)=19.748515, celldm(2)=0.586193, celldm(3)=0.441599, > > nat=27, ntyp=5, nosym=.true. > > ecutwfc=40, ecutrho=400, nbnd=130, occupations='fixed', nspin=2, > > tot_magnetization=17, > > lda_plus_u=.true., Hubbard_U(2)=4., Hubbard_U(3)=4.475, > > starting_ns_eigenvalue(5,2,2)=0, > > starting_ns_eigenvalue(4,2,2)=0, > > starting_ns_eigenvalue(3,2,2)=0, > > starting_ns_eigenvalue(2,2,2)=0, > > starting_ns_eigenvalue(1,2,2)=0, > > starting_ns_eigenvalue(5,2,3)=1, > > starting_ns_eigenvalue(4,2,3)=0, > > starting_ns_eigenvalue(3,2,3)=0, > > starting_ns_eigenvalue(2,2,3)=0, > > starting_ns_eigenvalue(1,2,3)=0 > > / > > &electrons > > conv_thr=1.0d-8, electron_maxstep=100, mixing_beta=0.5 > > / > > > > ATOMIC_SPECIES > > Li 6.941 Li.pbe-s-van_ak.UPF > > Fe1 55.847 Fe.pbe-sp-van_ak.UPF > > Fe2 55.847 Fe.pbe-sp-van_ak.UPF > > P 15.9994 P.pbe-van_ak.UPF > > O 30.9737 O.pbe-van_ak.UPF > > > > ATOMIC_POSITIONS {crystal} > > Fe1 0.281537138 0.250000000 0.981851206 1 0 1 > > P 0.103893879 0.250000000 0.415586970 1 0 1 > > O 0.119764467 0.250000000 0.744164738 1 0 1 > > O 0.447356144 0.250000000 0.201257756 1 0 1 > > O 0.187375840 0.060350405 0.283173864 > > Li 0.500000000 0.000000000 0.500000000 0 0 0 > > Fe2 0.211199573 0.750000000 0.474632077 1 0 1 > > P 0.405092969 0.750000000 0.922566801 1 0 1 > > O 0.401164833 0.750000000 0.251505445 1 0 1 > > O 0.041727760 0.750000000 0.686207216 1 0 1 > > O 0.336134397 0.956851552 0.790300073 > > Li 0.000000000 0.500000000 0.000000000 0 0 0 > > Fe2 0.719627852 0.750000000 0.020422522 1 0 1 > > P 0.902369089 0.750000000 0.575773635 1 0 1 > > O 0.896492242 0.750000000 0.246982466 1 0 1 > > O 0.540334658 0.750000000 0.790913565 1 0 1 > > O 0.840097513 0.539754373 0.720678002 > > Li 0.500000000 0.500000000 0.500000000 0 0 0 > > Fe2 0.786894270 0.250000000 0.525238732 1 0 1 > > P 0.588956858 0.250000000 0.078832190 1 0 1 > > O 0.587126133 0.250000000 0.749458661 1 0 1 > > O 0.966454798 0.250000000 0.315230191 1 0 1 > > O 0.654364669 0.453679217 0.216461848 > > O 0.822813149 0.944845411 0.700568536 > > O 0.653714964 0.047069624 0.216100948 > > O 0.172021112 0.453011228 0.263457462 > > O 0.335493673 0.543326856 0.788919121 > > > > K_POINTS {automatic} > > 2 4 8 1 1 1 > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140606/28eb9090/attachment-0001.html > > ------------------------------ > > Message: 10 > Date: Fri, 06 Jun 2014 23:09:39 +0800 > From: Pang Rui <pang.r at sustc.edu.cn> > Subject: Re: [Pw_forum] Mos2 spin orbital coupling > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <651055370bdf77597fed514bc17ce216 at 127.0.0.1> > Content-Type: text/plain; charset=UTF-8 > > Dear Pourya > You should use full relativistic pesudopotential(files with .rel) for Mo. > And I suggest you set a starting magnetization. In my experience the band > gap usually gets reduced when SOI added. > Best Wishes > Pang Rui > On Fri, 06 Jun 2014 20:17:55 +0900, pourya <pourya at flex.phys.tohoku.ac.jp> > wrote: > > Dear all > > Hi, > > I calculate spin orbital coupling for Mos2 but I do not know why the > > band dispersion is completely similar to non spin orbital coupling bands > > > structure. > > I will deeply appreciate you to give me some points to understand where > > my misunderstanding is. > > > > Thanks in advance, > > > > Pourya > > PhD student of Tohoku University > > > > &control > > calculation = 'bands' > > prefix='mos2', > > tstress = .true. > > tprnfor = .true. > > pseudo_dir = './pseudo', > > outdir='./' > > wf_collect = .true. > > / > > &system > > ibrav = 4, > > celldm(1) = 5.9735, > > celldm(3) = 5, > > nat = 3, > > ntyp = 2, > > nbnd =50, > > ecutwfc = 50.0, > > ecutrho = 250.0, > > occupations = 'smearing' > > smearing = 'm-v' > > degauss = 0.02 > > lspinorb = .true. > > noncolin = .true. > > / > > &electrons > > mixing_beta = 0.7 > > conv_thr = 1.0d-8 > > / > > &ions > > / > > ATOMIC_SPECIES > > Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF > > S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF > > ATOMIC_POSITIONS {alat} > > Mo 0.00 0.00 0.00 > > S 0.00 0.577350269 0.5019 > > S 0.00 0.577350269 -0.5019 > > K_POINTS {tpiba_b} > > 4 > > 0.00000000 0.00000000 -0.5019 50 > > 0.66666667 0.00000000 -0.5019 50 > > 0.50000000 0.28867500 -0.5019 50 > > 0.00000000 0.00000000 -0.5019 50 > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Department of Physics, South University of Science and Technology of China > > > ------------------------------ > > Message: 11 > Date: Fri, 6 Jun 2014 17:36:33 +0200 > From: Paolo Giannozzi <paolo.giannozzi at uniud.it> > Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using > rVV10 functional > To: PWSCF Forum <pw_forum at pwscf.org> > Cc: Jin Chang <jinhyun.chang at gmail.com> > Message-ID: <1402068993.30135.22.camel at fe12lx.fisica.uniud.it> > Content-Type: text/plain; charset="UTF-8" > > There was actually a deeper problem (not affecting scf calculations, > though). Try this: > http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=% > 2F&view=rev&sortby=rev&sortdir=down&revision=11034 > in particular, the new file Modules/qexml.f90 > > P. > On Fri, 2014-06-06 at 10:19 -0400, Jin Chang wrote: > > Thank you very much for your prompt answer. I checked my previous > calculations using vdW-DF > > and found that the vdW_kernel_table was copied in the prefix.save > folder, which didn't happen for > > rVV10 case. > > > > So I did copy the rVV10_kernel_table there (same folder where the copied > UPF file resides) but > > received the same error message. I was not sure if it is looking for the > vdW_kernel_table (I don't > > think it should) so I also placed the vdW_kernel_table but the error > message didn't change. In the > > $prefix.save folder, I have rVV10_kernel_table, vdW_kernel_table, > charge_density.dat, data-file.xml, > > charge_density.old.dat, and many K00## folders. > > > > Is there something that I am not doing right? > > > > Thank you again for your help and suggestions. > > > > All the best, > > > > > > Jin Chang, University of Toronto > > > > > > > > > > > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > ------------------------------ > > Message: 12 > Date: Fri, 6 Jun 2014 17:40:29 +0200 > From: Paolo Giannozzi <paolo.giannozzi at uniud.it> > Subject: Re: [Pw_forum] regarding iotk error > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1402069229.30135.25.camel at fe12lx.fisica.uniud.it> > Content-Type: text/plain; charset="UTF-8" > > On Fri, 2014-06-06 at 16:41 +0530, kulwinder kaur wrote: > > > > please tell me where are problem? > > most likely, in your compiler: > http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.3 > > P. > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > ------------------------------ > > Message: 13 > Date: Fri, 6 Jun 2014 10:22:36 -0700 (PDT) > From: weeliat <owl1sg at yahoo.com> > Subject: [Pw_forum] Finite Difference in PHonon > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <1402075356.90800.YahooMailNeo at web162505.mail.bf1.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > > I was trying out the example in the PHonon/FD directory of espresso-5.1. > ?My espresso is installed from the svn source today. > > 1. ? I cannot find sufficient descriptions of the input variables for fd.x > and fd_ifc.x. ?Are these descriptions available (like those for pw.x and > ph.x)? ?The relevant f90 files do not describe on these variables either. > > 2. ?I encountered a problem in fd_ifc.x when running it in parallel. ?pw.x > and fd.x ran fine in parallel. ?fd_ifc.x could run on a single processor > but generated an "error# 1 reading namelist" when on multiple processors. > ?I checked the fd_ifc.f90 file and found that some of the common > parallelization commands used in QE are missing [ex. ? USE mp_world, ? ONLY > : world_comm; ? CALL mp_bcast()]. ?Is fd_ifc.x to be run in parallel? ?? > > Thanks, > > wee liat > phD student > Carnegie Mellon University > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140606/3f57ae2e/attachment-0001.html > > ------------------------------ > > Message: 14 > Date: Fri, 6 Jun 2014 23:39:38 -0400 > From: Lijuan He <helijuan130 at gmail.com> > Subject: [Pw_forum] Questions about qe-gpu > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CABCEQtLDdWVtypcpzsQnR1V3ae3MstMkYr1ksH= > 48C2teAYKww at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear all, > > I am trying to run qe on GPU. I follow the step posted on > https://github.com/fspiga/QE-GPU . However, when I try to run the command: > > $ ./configure --disable-parallel --enable-openmp \ > --enable-cuda --with-gpu-arch=sm_35 \ > --with-cuda-dir=<full-path-where-CUDA-is-installed> \ > --with-magma --with-phigemm > > > it shows that the nvcc cannot be found. But I checked the file nvcc is > there. Anyone met the same problem or know what could be the possible > reason? Thanks a lot. > > Best, > > Lijuan He > > PHD Candidate in Georgia Tech > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140606/4643ff69/attachment-0001.html > > ------------------------------ > > Message: 15 > Date: Sat, 7 Jun 2014 14:46:25 +0900 > From: "Pourya Ayria" <pourya at flex.phys.tohoku.ac.jp> > Subject: Re: [Pw_forum] Mos2 spin orbital coupling > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: > <b95c1d64a64b35dffbdbb7c1fd439f05.squirrel at flex.phys.tohoku.ac.jp> > Content-Type: text/plain;charset=iso-8859-1 > > Dear Rui > > I appreciate you for your help. I will try it and I will tell you the > result. > > Best Regard, > Pourya > > Dear Pourya > > You should use full relativistic pesudopotential(files with .rel) for Mo. > > And I suggest you set a starting magnetization. In my experience the band > > gap usually gets reduced when SOI added. > > Best Wishes > > Pang Rui > > On Fri, 06 Jun 2014 20:17:55 +0900, pourya < > pourya at flex.phys.tohoku.ac.jp> > > wrote: > >> Dear all > >> Hi, > >> I calculate spin orbital coupling for Mos2 but I do not know why the > >> band dispersion is completely similar to non spin orbital coupling bands > > > >> structure. > >> I will deeply appreciate you to give me some points to understand where > >> my misunderstanding is. > >> > >> Thanks in advance, > >> > >> Pourya > >> PhD student of Tohoku University > >> > >> &control > >> calculation = 'bands' > >> prefix='mos2', > >> tstress = .true. > >> tprnfor = .true. > >> pseudo_dir = './pseudo', > >> outdir='./' > >> wf_collect = .true. > >> / > >> &system > >> ibrav = 4, > >> celldm(1) = 5.9735, > >> celldm(3) = 5, > >> nat = 3, > >> ntyp = 2, > >> nbnd =50, > >> ecutwfc = 50.0, > >> ecutrho = 250.0, > >> occupations = 'smearing' > >> smearing = 'm-v' > >> degauss = 0.02 > >> lspinorb = .true. > >> noncolin = .true. > >> / > >> &electrons > >> mixing_beta = 0.7 > >> conv_thr = 1.0d-8 > >> / > >> &ions > >> / > >> ATOMIC_SPECIES > >> Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF > >> S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF > >> ATOMIC_POSITIONS {alat} > >> Mo 0.00 0.00 0.00 > >> S 0.00 0.577350269 0.5019 > >> S 0.00 0.577350269 -0.5019 > >> K_POINTS {tpiba_b} > >> 4 > >> 0.00000000 0.00000000 -0.5019 50 > >> 0.66666667 0.00000000 -0.5019 50 > >> 0.50000000 0.28867500 -0.5019 50 > >> 0.00000000 0.00000000 -0.5019 50 > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > Department of Physics, South University of Science and Technology of > China > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > ------------------------------ > > Message: 16 > Date: Sat, 7 Jun 2014 13:24:19 +0430 > From: ashkan shekaari <shekaari at gmail.com> > Subject: Re: [Pw_forum] Mos2 spin orbital coupling > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAGchC0u9EF90r1vVBZa9xPnGKieckY-vKPbLCCOJ= > keyoUctsQ at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > salam > > baba shebhe potansieleto nesbiati begir unaii ke .rel daran vase Mo > aghaye doctor . > > yadi az ma nemikoni . > > az mos2 bekesh birun ma darim rush kaar mikonim :-) > > -- > Best wishes > Ashkan Shekaari > > > ------------------------------ > > Message: 17 > Date: Sat, 7 Jun 2014 14:58:41 +0530 > From: deepika tripathi <deepika.tripathi05 at gmail.com> > Subject: [Pw_forum] help > To: pw_forum at pwscf.org > Message-ID: > < > CAOsd2Z5GEwVhMXEwW7yHqOMbNu+GL6eUMZApjEjRZ7Dt40re0A at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hello to all > I am very new to espresso and just started my work on silicate glass, i > want to simulate the process of glass formation to understand inherent > structural change during heating and cooling, but i am not knowing how to > prepare the inputs for above said problem, however i have gone through > example 3 in PW for md, but i did not get > the things, > > If any one from the forum has done the same please then please help or > provide me worked out inputs. > > Thanks in advance > > regards > > Deepika > > Deepika Tripathi > Department of Physics > Mumbai University > Mumbai > India > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140607/97f118ef/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 83, Issue 7 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... 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