<div dir="ltr">Dear Andrea, <div><br></div><div>Thanks for your help! </div><div><br></div><div>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</div>
<div><br></div><div>Jeronimo.</div><div><br></div><div><br><div class="gmail_extra"><br><br><div class="gmail_quote">2014-06-07 7:00 GMT-03:00 <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span>:<br>
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<br>
Today's Topics:<br>
<br>
1. Re: QE v5.1 problem with projwfc.x when using rVV10<br>
functional (Paolo Giannozzi)<br>
2. regarding iotk error (kulwinder kaur)<br>
3. Mos2 spin orbital coupling (pourya)<br>
4. Re: Problem in VC-relaxation with fixed atomic positions<br>
(Marcos Ver?ssimo Alves)<br>
5. GaAs: band gap with HSE is too large (Jer?nimo Peralta)<br>
6. Re: QE v5.1 problem with projwfc.x when using rVV10<br>
functional (Jin Chang)<br>
7. DFT+U: different oxidation states on the same element (charge<br>
ordering) (Mauro Sgroi)<br>
8. Re: GaAs: band gap with HSE is too large (Andrea Ferretti)<br>
9. Re: DFT+U: different oxidation states on the same element<br>
(charge ordering) (Matteo Cococcioni)<br>
10. Re: Mos2 spin orbital coupling (Pang Rui)<br>
11. Re: QE v5.1 problem with projwfc.x when using rVV10<br>
functional (Paolo Giannozzi)<br>
12. Re: regarding iotk error (Paolo Giannozzi)<br>
13. Finite Difference in PHonon (weeliat)<br>
14. Questions about qe-gpu (Lijuan He)<br>
15. Re: Mos2 spin orbital coupling (Pourya Ayria)<br>
16. Re: Mos2 spin orbital coupling (ashkan shekaari)<br>
17. help (deepika tripathi)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 6 Jun 2014 12:53:18 +0200<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using<br>
rVV10 functional<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1402051998.12702.29.camel@fe12lx.fisica.uniud.it">1402051998.12702.29.camel@fe12lx.fisica.uniud.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Thu, 2014-06-05 at 21:15 -0400, Jin Chang wrote:<br>
<br>
> projwfc.x does not run and says that the vdW_kernel_table<br>
> cannot be found, which makes me a bit puzzled because as far<br>
> as I know rVV10 functional needs only rVV10_kernel_table<br>
<br>
the error message is not accurate, I just fixed it. Apart from<br>
this minor problem, I am afraid that Lorenzo is right: the logic<br>
is that postprocessing codes read pseudopotentials from the data<br>
directory "outdir", not from "pseudo_dir". The reason is that in<br>
principle, one should be able to transfer data files to another<br>
machine and to read and process them there. Unfortunately the<br>
kernel table needed fornonlocal functionals, which is stored in<br>
"pseudo_dir", is not copied in the data directory. Ideas needed.<br>
<br>
P.<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Fri, 6 Jun 2014 16:41:43 +0530<br>
From: kulwinder kaur <<a href="mailto:kulwindercmp@gmail.com">kulwindercmp@gmail.com</a>><br>
Subject: [Pw_forum] regarding iotk error<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAK4gmLFh5vq6-F6xM4Pc-ni1kXNDSpiMhDxPH9hkDk-NRc2ukQ@mail.gmail.com">CAK4gmLFh5vq6-F6xM4Pc-ni1kXNDSpiMhDxPH9hkDk-NRc2ukQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
hello QE user<br>
my calculation are running on cluster. the 'scf' calculation have done<br>
correctly. but when i submit 'nscf' job. the following error occur<br>
<br>
FROM IOTK LIBRARY, VERSION 1.2.0<br>
# UNRECOVERABLE ERROR (ierr=1)<br>
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)<br>
# CVS Revision: 1.23<br>
# foundl<br>
# ERROR IN: iotk_close_read (iotk_files.f90:746)<br>
# CVS Revision: 1.20<br>
please tell me where are problem?<br>
<br>
<br>
--<br>
Regards<br>
Kulwinder Kaur<br>
Research scholar (CSIR)<br>
Physics Department<br>
Panjab University Chandigarh.<br>
India<br>
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Message: 3<br>
Date: Fri, 06 Jun 2014 20:17:55 +0900<br>
From: pourya <<a href="mailto:pourya@flex.phys.tohoku.ac.jp">pourya@flex.phys.tohoku.ac.jp</a>><br>
Subject: [Pw_forum] Mos2 spin orbital coupling<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:5391A363.6020208@flex.phys.tohoku.ac.jp">5391A363.6020208@flex.phys.tohoku.ac.jp</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
Dear all<br>
Hi,<br>
I calculate spin orbital coupling for Mos2 but I do not know why the<br>
band dispersion is completely similar to non spin orbital coupling bands<br>
structure.<br>
I will deeply appreciate you to give me some points to understand where<br>
my misunderstanding is.<br>
<br>
Thanks in advance,<br>
<br>
Pourya<br>
PhD student of Tohoku University<br>
<br>
&control<br>
calculation = 'bands'<br>
prefix='mos2',<br>
tstress = .true.<br>
tprnfor = .true.<br>
pseudo_dir = './pseudo',<br>
outdir='./'<br>
wf_collect = .true.<br>
/<br>
&system<br>
ibrav = 4,<br>
celldm(1) = 5.9735,<br>
celldm(3) = 5,<br>
nat = 3,<br>
ntyp = 2,<br>
nbnd =50,<br>
ecutwfc = 50.0,<br>
ecutrho = 250.0,<br>
occupations = 'smearing'<br>
smearing = 'm-v'<br>
degauss = 0.02<br>
lspinorb = .true.<br>
noncolin = .true.<br>
/<br>
&electrons<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-8<br>
/<br>
&ions<br>
/<br>
ATOMIC_SPECIES<br>
Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF<br>
S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF<br>
ATOMIC_POSITIONS {alat}<br>
Mo 0.00 0.00 0.00<br>
S 0.00 0.577350269 0.5019<br>
S 0.00 0.577350269 -0.5019<br>
K_POINTS {tpiba_b}<br>
4<br>
0.00000000 0.00000000 -0.5019 50<br>
0.66666667 0.00000000 -0.5019 50<br>
0.50000000 0.28867500 -0.5019 50<br>
0.00000000 0.00000000 -0.5019 50<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Fri, 6 Jun 2014 10:06:04 -0300<br>
From: Marcos Ver?ssimo Alves <<a href="mailto:marcos.verissimo.alves@gmail.com">marcos.verissimo.alves@gmail.com</a>><br>
Subject: Re: [Pw_forum] Problem in VC-relaxation with fixed atomic<br>
positions<br>
To: "<a href="mailto:plug@infim.ro">plug@infim.ro</a>" <<a href="mailto:plug@infim.ro">plug@infim.ro</a>>, PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOm7q=<a href="mailto:Atx1QCwREGjeZ0zSV1AUMN5HzJnyOEXAHzw2TXNP8GCw@mail.gmail.com">Atx1QCwREGjeZ0zSV1AUMN5HzJnyOEXAHzw2TXNP8GCw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Thanks, Nucu. That might be the reason. I suppose that, if I want to have<br>
fixed cartesian coordinates, I'd have to dig into the code. i wonder if the<br>
developers could give me a hint of where to change the code. It would, in<br>
principle, be a simple matter: change the coordinates so that the cartesian<br>
ones would remain the same, but would there be any caveats to that in the<br>
context of variable-cell calculations?<br>
<br>
Best regards,<br>
<br>
Marcos<br>
<br>
On Friday, June 6, 2014, N. Plugaru <<a href="mailto:plug@infim.ro">plug@infim.ro</a>> wrote:<br>
<br>
> Dear Marcos<br>
><br>
> Please, see this link, it is explanatory for vc-relax :<br>
><br>
> <a href="http://qe-forge.org/pipermail/pw_forum/2014-March/103393.html" target="_blank">http://qe-forge.org/pipermail/pw_forum/2014-March/103393.html</a><br>
><br>
> Best regards,<br>
> Nucu<br>
><br>
> On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote:<br>
> > Thanks, Arles, but I opened the relaxation on xcrysden and on the first<br>
> > step the cell was hexagonal.<br>
> ><br>
> > Best,<br>
> ><br>
> > Marcos<br>
> ><br>
> > On Thursday, June 5, 2014, Arles V. Gil Rebaza <<a href="mailto:arvifis@gmail.com">arvifis@gmail.com</a><br>
> <javascript:;>> wrote:<br>
> ><br>
> >> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that<br>
> >> there<br>
> >> are some mistakes... you are using a square 2D lattice and not a<br>
> >> hexagonal<br>
> >> one.<br>
> >><br>
> >> Best<br>
> >><br>
> >> PhD. Arles V. Gil Rebaza<br>
> >> Instituto de F??sica La Plata<br>
> >> La Plata - Argentina<br>
> >><br>
> >><br>
> >> 2014-06-05 21:40 GMT-03:00 Marcos Ver??ssimo Alves <<br>
> >> <a href="mailto:marcos.verissimo.alves@gmail.com">marcos.verissimo.alves@gmail.com</a> <javascript:;><br>
> >> <javascript:_e(%7B%7D,'cvml','<a href="mailto:marcos.verissimo.alves@gmail.com">marcos.verissimo.alves@gmail.com</a><br>
> <javascript:;>');>>:<br>
> >><br>
> >>> Hi all,<br>
> >>><br>
> >>> I am trying to perform a cell optimization for graphene in which I<br>
> >>> would<br>
> >>> like to fix the atomic positions so as to have arbitrary bond lengths,<br>
> >>> and<br>
> >>> see what happens to the in-plane cell vectors. Thus I would like to<br>
> >>> keep<br>
> >>> the atomic positions fixed and let the in-plane cell vectors change.<br>
> >>><br>
> >>> I am using vc-relax with cell_dofree="2dxy" and I am (theoretically)<br>
> >>> fixing atomic positions (specified in Angstrom) with "0 0 0" after the<br>
> >>> cartesian coordinates. The problem is, the coordinates do not remain<br>
> >>> fixed<br>
> >>> during the cell optimization:<br>
> >>><br>
> >>> ATOMIC_POSITIONS (angstrom)<br>
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> >>> C 1.508583432 0.000000000 7.000000000 0 0 0<br>
> >>> --<br>
> >>> ATOMIC_POSITIONS (angstrom)<br>
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> >>> C 1.553137965 0.000000000 7.000000000 0 0 0<br>
> >>> --<br>
> >>> ATOMIC_POSITIONS (angstrom)<br>
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> >>> C 1.583982256 0.000000000 7.000000000 0 0 0<br>
> >>> --<br>
> >>> ATOMIC_POSITIONS (angstrom)<br>
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> >>> C 1.592677072 0.000000000 7.000000000 0 0 0<br>
> >>> --<br>
> >>> ATOMIC_POSITIONS (angstrom)<br>
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> >>> C 1.597484048 0.000000000 7.000000000 0 0 0<br>
> >>> --<br>
> >>> ATOMIC_POSITIONS (angstrom)<br>
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> >>> C 1.599092143 0.000000000 7.000000000 0 0 0<br>
> >>> --<br>
> >>> ATOMIC_POSITIONS (angstrom)<br>
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> >>> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
> >>> --<br>
> >>> ATOMIC_POSITIONS (angstrom)<br>
> >>> C 0.000000000 0.000000000 7.000000000 0 0 0<br>
> >>> C 1.598936919 0.000000000 7.000000000 0 0 0<br>
> >>><br>
> >>> My input is as follows:<br>
> >>><br>
> >>> &control<br>
> >>> calculation='vc-relax'<br>
> >>> restart_mode='from_scratch',<br>
> >>> prefix='graphene',<br>
> >>> pseudo_dir = '/home/mverissi/pseudos_espresso',<br>
> >>> outdir='./'<br>
> >>> /<br>
> >>> &system<br>
> >>> ibrav=0,<br>
> >>> celldm(1)=4.073139044,<br>
> >>> nat=2,<br>
> >>> ntyp=1,<br>
> >>> nspin = 1,<br>
> >>> ecutwfc = 28.0,<br>
> >>> ecutrho = 252.0,<br>
> >>> occupations='smearing',<br>
> >>> smearing='methfessel-paxton',<br>
> >>> degauss=0.001,<br>
> >>> nbnd=10,<br>
> >>> /<br>
> >>> &electrons<br>
> >>> conv_thr = 1.0e-9,<br>
> >>> mixing_beta = 0.7<br>
> >>> /<br>
> >>> &ions<br>
> >>> ion_dynamics='bfgs'<br>
> >>> /<br>
> >>> &cell<br>
> >>> cell_dynamics = 'bfgs',<br>
> >>> cell_dofree = '2Dxy',<br>
> >>> /<br>
> >>> ATOMIC_SPECIES<br>
> >>> C 12.0107 C.pbe-rrkjus.UPF<br>
> >>> ATOMIC_POSITIONS {angstrom}<br>
> >>> C 0.0 >>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <javascript:;><br>
> <javascript:_e(%7B%7D,'cvml','<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <javascript:;>');><br>
> >>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
> >>><br>
> >><br>
> >><br>
> >><br>
> >> --<br>
> >> ###---------> Arles V. <---------###<br>
> >><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <javascript:;><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <javascript:;><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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<br>
Message: 5<br>
Date: Fri, 6 Jun 2014 11:13:21 -0300<br>
From: Jer?nimo Peralta <<a href="mailto:jeronimop02@gmail.com">jeronimop02@gmail.com</a>><br>
Subject: [Pw_forum] GaAs: band gap with HSE is too large<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAJu+mGYjkh+VBqCMSh3fouYawJevkSgzE7S=<a href="mailto:bwaFzWwyBOq7Pw@mail.gmail.com">bwaFzWwyBOq7Pw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
I'm using HSE to study bulk GaAs, but even with the parameters cited in the<br>
literature (number of k points, exx_fraction=0.35, lattice<br>
parameters=10.77, ecutwfc=50 Ry, etc) I'm not able to reproduce the<br>
bandgap. It should give ~1.43 eV.<br>
<br>
I'm getting a very large value ~ 3 eV. Even with smaller values of<br>
exx_fraction =0.15, the gap is still too large. I've tested different norm<br>
conserving PBE pseudopotentials, k point convergence (up to 8x8x8), energy<br>
cutoff convergence, but this discrepancy persists.<br>
<br>
I'm computing the DOS directly from a scf run, and it gives ok except for<br>
the value of gap. I would be very grateful if someone has any idea or<br>
information on this. Cheers,<br>
<br>
Jeronimo.<br>
<br>
-------------------------<br>
<br>
A typical input file is:<br>
<br>
&control<br>
calculation='scf',<br>
restart_mode='from_scratch',<br>
prefix='GaAsbulk'<br>
pseudo_dir = '/home/j/Pseudos-QE',<br>
outdir='./temp',<br>
disk_io='high'<br>
/<br>
&system<br>
ibrav=2,<br>
celldm(1)=10.77,<br>
nat=2,<br>
ntyp=2,<br>
ecutwfc=60.0d0,<br>
nspin=1,<br>
occupations='tetrahedra',<br>
input_dft='hse',<br>
exx_fraction=0.35<br>
/<br>
<br>
&electrons<br>
conv_thr=1d-8,<br>
mixing_beta=0.7,<br>
diagonalization='david'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Ga 69.723 Ga.pbe-hgh.UPF<br>
As 74.92160 As.pbe-hgh.UPF<br>
<br>
ATOMIC_POSITIONS alat<br>
Ga 0.0 0.0 0.0<br>
As 0.25 0.25 0.25<br>
<br>
K_POINTS automatic<br>
5 5 5 0 0 0<br>
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<br>
Message: 6<br>
Date: Fri, 6 Jun 2014 10:19:05 -0400<br>
From: Jin Chang <<a href="mailto:jinhyun.chang@gmail.com">jinhyun.chang@gmail.com</a>><br>
Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using<br>
rVV10 functional<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:43377607-0121-4544-82A7-BD83933174CD@gmail.com">43377607-0121-4544-82A7-BD83933174CD@gmail.com</a>><br>
Content-Type: text/plain; charset=us-ascii<br>
<br>
Thank you very much for your prompt answer. I checked my previous calculations using vdW-DF<br>
and found that the vdW_kernel_table was copied in the prefix.save folder, which didn't happen for<br>
rVV10 case.<br>
<br>
So I did copy the rVV10_kernel_table there (same folder where the copied UPF file resides) but<br>
received the same error message. I was not sure if it is looking for the vdW_kernel_table (I don't<br>
think it should) so I also placed the vdW_kernel_table but the error message didn't change. In the<br>
$prefix.save folder, I have rVV10_kernel_table, vdW_kernel_table, charge_density.dat, data-file.xml,<br>
charge_density.old.dat, and many K00## folders.<br>
<br>
Is there something that I am not doing right?<br>
<br>
Thank you again for your help and suggestions.<br>
<br>
All the best,<br>
<br>
<br>
Jin Chang, University of Toronto<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Fri, 6 Jun 2014 16:39:06 +0200<br>
From: Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com">maurofrancesco.sgroi@gmail.com</a>><br>
Subject: [Pw_forum] DFT+U: different oxidation states on the same<br>
element (charge ordering)<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAHW1DxLEebBWCP0AVw986ZFdESrH%2B91LPF5G3VdKLEfJbHuaiA@mail.gmail.com">CAHW1DxLEebBWCP0AVw986ZFdESrH+91LPF5G3VdKLEfJbHuaiA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
I'm trying to study the phase separation in LixFePO4 using DFT+U.<br>
The reference article that I'm using is PRB 69, 201101 (R) 2004, "Phase<br>
separation in LixFePO4 induced by correlation effects, Zhou et al.<br>
<br>
The authors compare, using VASP, standard DFT with DFT+U and obtain the<br>
correct description of the material with the latter approach. In particular<br>
they found that is possible to describe the formation of two type of ion,<br>
Fe2+ and Fe3+, according to to the different position in the unit cell in<br>
the partially lithiated structures. With GGA all Fe ions have the same<br>
occupancies, regardless the position in the cell and the fact that they are<br>
more or less near a lithium ion.<br>
To obtain this result with DFT+U they had to force the breaking of the<br>
symmetry of the structure and, I imagine, they set the initial occupations<br>
in some way to force the desired electronic configuration.<br>
<br>
I'm trying to do the same, differentiating the Fe atoms, breaking the<br>
symmetry and using starting_ns_eigenvalue to force the initial occupations.<br>
My problem is that at the end of the calculation I got always the same<br>
occupations on the 4 Fe atoms in the structure (more or less, the<br>
difference could be 0.3 electrons).<br>
<br>
I'm using lda_plus_u_kind=0, but also using the other approach was not<br>
beneficial.<br>
<br>
My input file is below.<br>
Have you any suggestion?<br>
<br>
Thanks a lot in advance and best regards,<br>
Mauro Sgroi.<br>
<br>
&control<br>
calculation='scf',<br>
pseudo_dir = "/usr2/sgroi/DATABASE/ESPRESSO",<br>
prefix='lifepo4_scfU',<br>
outdir='/home/dati/espresso/temp',<br>
/<br>
&system<br>
ibrav=8, celldm(1)=19.748515, celldm(2)=0.586193, celldm(3)=0.441599,<br>
nat=27, ntyp=5, nosym=.true.<br>
ecutwfc=40, ecutrho=400, nbnd=130, occupations='fixed', nspin=2,<br>
tot_magnetization=17,<br>
lda_plus_u=.true., Hubbard_U(2)=4., Hubbard_U(3)=4.475,<br>
starting_ns_eigenvalue(5,2,2)=0,<br>
starting_ns_eigenvalue(4,2,2)=0,<br>
starting_ns_eigenvalue(3,2,2)=0,<br>
starting_ns_eigenvalue(2,2,2)=0,<br>
starting_ns_eigenvalue(1,2,2)=0,<br>
starting_ns_eigenvalue(5,2,3)=1,<br>
starting_ns_eigenvalue(4,2,3)=0,<br>
starting_ns_eigenvalue(3,2,3)=0,<br>
starting_ns_eigenvalue(2,2,3)=0,<br>
starting_ns_eigenvalue(1,2,3)=0<br>
/<br>
&electrons<br>
conv_thr=1.0d-8, electron_maxstep=100, mixing_beta=0.5<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Li 6.941 Li.pbe-s-van_ak.UPF<br>
Fe1 55.847 Fe.pbe-sp-van_ak.UPF<br>
Fe2 55.847 Fe.pbe-sp-van_ak.UPF<br>
P 15.9994 P.pbe-van_ak.UPF<br>
O 30.9737 O.pbe-van_ak.UPF<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
Fe1 0.281537138 0.250000000 0.981851206 1 0 1<br>
P 0.103893879 0.250000000 0.415586970 1 0 1<br>
O 0.119764467 0.250000000 0.744164738 1 0 1<br>
O 0.447356144 0.250000000 0.201257756 1 0 1<br>
O 0.187375840 0.060350405 0.283173864<br>
Li 0.500000000 0.000000000 0.500000000 0 0 0<br>
Fe2 0.211199573 0.750000000 0.474632077 1 0 1<br>
P 0.405092969 0.750000000 0.922566801 1 0 1<br>
O 0.401164833 0.750000000 0.251505445 1 0 1<br>
O 0.041727760 0.750000000 0.686207216 1 0 1<br>
O 0.336134397 0.956851552 0.790300073<br>
Li 0.000000000 0.500000000 0.000000000 0 0 0<br>
Fe2 0.719627852 0.750000000 0.020422522 1 0 1<br>
P 0.902369089 0.750000000 0.575773635 1 0 1<br>
O 0.896492242 0.750000000 0.246982466 1 0 1<br>
O 0.540334658 0.750000000 0.790913565 1 0 1<br>
O 0.840097513 0.539754373 0.720678002<br>
Li 0.500000000 0.500000000 0.500000000 0 0 0<br>
Fe2 0.786894270 0.250000000 0.525238732 1 0 1<br>
P 0.588956858 0.250000000 0.078832190 1 0 1<br>
O 0.587126133 0.250000000 0.749458661 1 0 1<br>
O 0.966454798 0.250000000 0.315230191 1 0 1<br>
O 0.654364669 0.453679217 0.216461848<br>
O 0.822813149 0.944845411 0.700568536<br>
O 0.653714964 0.047069624 0.216100948<br>
O 0.172021112 0.453011228 0.263457462<br>
O 0.335493673 0.543326856 0.788919121<br>
<br>
K_POINTS {automatic}<br>
2 4 8 1 1 1<br>
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<br>
Message: 8<br>
Date: Fri, 6 Jun 2014 16:49:50 +0200 (CEST)<br>
From: Andrea Ferretti <<a href="mailto:andrea.ferretti@unimore.it">andrea.ferretti@unimore.it</a>><br>
Subject: Re: [Pw_forum] GaAs: band gap with HSE is too large<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <alpine.DEB.2.00.1406061649120.11979@potzie><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
<br>
<br>
Hi Jeronimo,<br>
<br>
after a quick look it seems you are not defining the q grid (nqx1, nqx2, nqx3,<br>
SYSTEM namelist) used in the EXX calculation. Not sure it is still like that,<br>
but in the past the default value used to be just the gamma point (which may<br>
explain a very poor result for a bulk system like GaAs)<br>
instead, nqx's should be equal to the nk's used to generate the kpt mesh (you<br>
can try to use a smaller q grid, but carefully checking the convergence)<br>
<br>
BTW: as a second check, the parameter governing the range separation may also<br>
need to be controlled<br>
<br>
take care<br>
Andrea<br>
<br>
<br>
<br>
<br>
> Dear all,?<br>
> I'm using HSE to study bulk GaAs, but even with the parameters?cited in the<br>
> literature??(number of k points,<br>
> exx_fraction=0.35, lattice parameters=10.77, ecutwfc=50 Ry, etc) I'm not able<br>
> to reproduce the bandgap. It<br>
> should give ~1.43 eV. ?<br>
><br>
> I'm getting a very large value ~ 3 eV. ?Even with smaller values of<br>
> exx_fraction =0.15, the gap is still too<br>
> large. I've tested different norm conserving PBE pseudopotentials, k point<br>
> convergence (up to 8x8x8), energy<br>
> cutoff convergence, but this discrepancy persists.?<br>
><br>
> I'm computing the DOS directly from a scf run, and it gives ok except for the<br>
> value of gap. I would be very<br>
> grateful if someone has any idea or information on this. Cheers,?<br>
><br>
> Jeronimo.<br>
><br>
> -------------------------<br>
><br>
> A typical input file is:<br>
><br>
> ?&control<br>
> ? ? calculation='scf',<br>
> ? ? restart_mode='from_scratch',<br>
> ? ? prefix='GaAsbulk'<br>
> ? ? pseudo_dir = '/home/j/Pseudos-QE',<br>
> ? ? outdir='./temp',<br>
> ? ? disk_io='high'<br>
> ?/<br>
> ?&system<br>
> ? ? ibrav=2,<br>
> ? ? celldm(1)=10.77,<br>
> ? ? nat=2,<br>
> ? ? ntyp=2,<br>
> ? ? ecutwfc=60.0d0,<br>
> ? ? nspin=1,<br>
> ? ? occupations='tetrahedra',<br>
> ? ? input_dft='hse',<br>
> ? ? exx_fraction=0.35<br>
> ?/<br>
><br>
> ? &electrons<br>
> ? ? conv_thr=1d-8,<br>
> ? ? mixing_beta=0.7,<br>
> ? ? diagonalization='david'<br>
> ?/<br>
><br>
> ? ATOMIC_SPECIES<br>
> ? ?Ga ? 69.723 ? Ga.pbe-hgh.UPF<br>
> ? ?As ? 74.92160 As.pbe-hgh.UPF<br>
><br>
> ? ATOMIC_POSITIONS ?alat<br>
> ? ? Ga 0.0 ? 0.0 ? 0.0<br>
> ? ? As 0.25 ?0.25 ?0.25<br>
><br>
> ? K_POINTS ? automatic<br>
> ? ? ?5 5 5 0 0 0?<br>
><br>
><br>
<br>
--<br>
Andrea Ferretti<br>
S3 Center, Istituto Nanoscienze, CNR<br>
via Campi 213/A, 41125, Modena, Italy<br>
Tel: +39 059 2055322; Skype: andrea_ferretti<br>
URL: <a href="http://www.nano.cnr.it" target="_blank">http://www.nano.cnr.it</a><br>
<br>
------------------------------<br>
<br>
Message: 9<br>
Date: Fri, 6 Jun 2014 16:55:02 +0200<br>
From: Matteo Cococcioni <<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>><br>
Subject: Re: [Pw_forum] DFT+U: different oxidation states on the same<br>
element (charge ordering)<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAMZASgGTiU6F4%2BcDqrcM5wvSSEd%2BHCxZTt0c8K%2BOawQBHyuAVw@mail.gmail.com">CAMZASgGTiU6F4+cDqrcM5wvSSEd+HCxZTt0c8K+OawQBHyuAVw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Mauro,<br>
<br>
one thing I notice is that you are using occupation fixed. is there a<br>
reason for that? this, I think, might actually cause the result you are not<br>
happy about.<br>
<br>
Matteo<br>
<br>
<br>
On Fri, Jun 6, 2014 at 4:39 PM, Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com">maurofrancesco.sgroi@gmail.com</a>><br>
wrote:<br>
<br>
> Dear all,<br>
> I'm trying to study the phase separation in LixFePO4 using DFT+U.<br>
> The reference article that I'm using is PRB 69, 201101 (R) 2004, "Phase<br>
> separation in LixFePO4 induced by correlation effects, Zhou et al.<br>
><br>
> The authors compare, using VASP, standard DFT with DFT+U and obtain the<br>
> correct description of the material with the latter approach. In particular<br>
> they found that is possible to describe the formation of two type of ion,<br>
> Fe2+ and Fe3+, according to to the different position in the unit cell in<br>
> the partially lithiated structures. With GGA all Fe ions have the same<br>
> occupancies, regardless the position in the cell and the fact that they are<br>
> more or less near a lithium ion.<br>
> To obtain this result with DFT+U they had to force the breaking of the<br>
> symmetry of the structure and, I imagine, they set the initial occupations<br>
> in some way to force the desired electronic configuration.<br>
><br>
> I'm trying to do the same, differentiating the Fe atoms, breaking the<br>
> symmetry and using starting_ns_eigenvalue to force the initial occupations.<br>
> My problem is that at the end of the calculation I got always the same<br>
> occupations on the 4 Fe atoms in the structure (more or less, the<br>
> difference could be 0.3 electrons).<br>
><br>
> I'm using lda_plus_u_kind=0, but also using the other approach was not<br>
> beneficial.<br>
><br>
> My input file is below.<br>
> Have you any suggestion?<br>
><br>
> Thanks a lot in advance and best regards,<br>
> Mauro Sgroi.<br>
><br>
> &control<br>
> calculation='scf',<br>
> pseudo_dir = "/usr2/sgroi/DATABASE/ESPRESSO",<br>
> prefix='lifepo4_scfU',<br>
> outdir='/home/dati/espresso/temp',<br>
> /<br>
> &system<br>
> ibrav=8, celldm(1)=19.748515, celldm(2)=0.586193, celldm(3)=0.441599,<br>
> nat=27, ntyp=5, nosym=.true.<br>
> ecutwfc=40, ecutrho=400, nbnd=130, occupations='fixed', nspin=2,<br>
> tot_magnetization=17,<br>
> lda_plus_u=.true., Hubbard_U(2)=4., Hubbard_U(3)=4.475,<br>
> starting_ns_eigenvalue(5,2,2)=0,<br>
> starting_ns_eigenvalue(4,2,2)=0,<br>
> starting_ns_eigenvalue(3,2,2)=0,<br>
> starting_ns_eigenvalue(2,2,2)=0,<br>
> starting_ns_eigenvalue(1,2,2)=0,<br>
> starting_ns_eigenvalue(5,2,3)=1,<br>
> starting_ns_eigenvalue(4,2,3)=0,<br>
> starting_ns_eigenvalue(3,2,3)=0,<br>
> starting_ns_eigenvalue(2,2,3)=0,<br>
> starting_ns_eigenvalue(1,2,3)=0<br>
> /<br>
> &electrons<br>
> conv_thr=1.0d-8, electron_maxstep=100, mixing_beta=0.5<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> Li 6.941 Li.pbe-s-van_ak.UPF<br>
> Fe1 55.847 Fe.pbe-sp-van_ak.UPF<br>
> Fe2 55.847 Fe.pbe-sp-van_ak.UPF<br>
> P 15.9994 P.pbe-van_ak.UPF<br>
> O 30.9737 O.pbe-van_ak.UPF<br>
><br>
> ATOMIC_POSITIONS {crystal}<br>
> Fe1 0.281537138 0.250000000 0.981851206 1 0 1<br>
> P 0.103893879 0.250000000 0.415586970 1 0 1<br>
> O 0.119764467 0.250000000 0.744164738 1 0 1<br>
> O 0.447356144 0.250000000 0.201257756 1 0 1<br>
> O 0.187375840 0.060350405 0.283173864<br>
> Li 0.500000000 0.000000000 0.500000000 0 0 0<br>
> Fe2 0.211199573 0.750000000 0.474632077 1 0 1<br>
> P 0.405092969 0.750000000 0.922566801 1 0 1<br>
> O 0.401164833 0.750000000 0.251505445 1 0 1<br>
> O 0.041727760 0.750000000 0.686207216 1 0 1<br>
> O 0.336134397 0.956851552 0.790300073<br>
> Li 0.000000000 0.500000000 0.000000000 0 0 0<br>
> Fe2 0.719627852 0.750000000 0.020422522 1 0 1<br>
> P 0.902369089 0.750000000 0.575773635 1 0 1<br>
> O 0.896492242 0.750000000 0.246982466 1 0 1<br>
> O 0.540334658 0.750000000 0.790913565 1 0 1<br>
> O 0.840097513 0.539754373 0.720678002<br>
> Li 0.500000000 0.500000000 0.500000000 0 0 0<br>
> Fe2 0.786894270 0.250000000 0.525238732 1 0 1<br>
> P 0.588956858 0.250000000 0.078832190 1 0 1<br>
> O 0.587126133 0.250000000 0.749458661 1 0 1<br>
> O 0.966454798 0.250000000 0.315230191 1 0 1<br>
> O 0.654364669 0.453679217 0.216461848<br>
> O 0.822813149 0.944845411 0.700568536<br>
> O 0.653714964 0.047069624 0.216100948<br>
> O 0.172021112 0.453011228 0.263457462<br>
> O 0.335493673 0.543326856 0.788919121<br>
><br>
> K_POINTS {automatic}<br>
> 2 4 8 1 1 1<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
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<br>
Message: 10<br>
Date: Fri, 06 Jun 2014 23:09:39 +0800<br>
From: Pang Rui <<a href="mailto:pang.r@sustc.edu.cn">pang.r@sustc.edu.cn</a>><br>
Subject: Re: [Pw_forum] Mos2 spin orbital coupling<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:651055370bdf77597fed514bc17ce216@127.0.0.1">651055370bdf77597fed514bc17ce216@127.0.0.1</a>><br>
Content-Type: text/plain; charset=UTF-8<br>
<br>
Dear Pourya<br>
You should use full relativistic pesudopotential(files with .rel) for Mo.<br>
And I suggest you set a starting magnetization. In my experience the band<br>
gap usually gets reduced when SOI added.<br>
Best Wishes<br>
Pang Rui<br>
On Fri, 06 Jun 2014 20:17:55 +0900, pourya <<a href="mailto:pourya@flex.phys.tohoku.ac.jp">pourya@flex.phys.tohoku.ac.jp</a>><br>
wrote:<br>
> Dear all<br>
> Hi,<br>
> I calculate spin orbital coupling for Mos2 but I do not know why the<br>
> band dispersion is completely similar to non spin orbital coupling bands<br>
<br>
> structure.<br>
> I will deeply appreciate you to give me some points to understand where<br>
> my misunderstanding is.<br>
><br>
> Thanks in advance,<br>
><br>
> Pourya<br>
> PhD student of Tohoku University<br>
><br>
> &control<br>
> calculation = 'bands'<br>
> prefix='mos2',<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> pseudo_dir = './pseudo',<br>
> outdir='./'<br>
> wf_collect = .true.<br>
> /<br>
> &system<br>
> ibrav = 4,<br>
> celldm(1) = 5.9735,<br>
> celldm(3) = 5,<br>
> nat = 3,<br>
> ntyp = 2,<br>
> nbnd =50,<br>
> ecutwfc = 50.0,<br>
> ecutrho = 250.0,<br>
> occupations = 'smearing'<br>
> smearing = 'm-v'<br>
> degauss = 0.02<br>
> lspinorb = .true.<br>
> noncolin = .true.<br>
> /<br>
> &electrons<br>
> mixing_beta = 0.7<br>
> conv_thr = 1.0d-8<br>
> /<br>
> &ions<br>
> /<br>
> ATOMIC_SPECIES<br>
> Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF<br>
> S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF<br>
> ATOMIC_POSITIONS {alat}<br>
> Mo 0.00 0.00 0.00<br>
> S 0.00 0.577350269 0.5019<br>
> S 0.00 0.577350269 -0.5019<br>
> K_POINTS {tpiba_b}<br>
> 4<br>
> 0.00000000 0.00000000 -0.5019 50<br>
> 0.66666667 0.00000000 -0.5019 50<br>
> 0.50000000 0.28867500 -0.5019 50<br>
> 0.00000000 0.00000000 -0.5019 50<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
Department of Physics, South University of Science and Technology of China<br>
<br>
<br>
------------------------------<br>
<br>
Message: 11<br>
Date: Fri, 6 Jun 2014 17:36:33 +0200<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] QE v5.1 problem with projwfc.x when using<br>
rVV10 functional<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Cc: Jin Chang <<a href="mailto:jinhyun.chang@gmail.com">jinhyun.chang@gmail.com</a>><br>
Message-ID: <<a href="mailto:1402068993.30135.22.camel@fe12lx.fisica.uniud.it">1402068993.30135.22.camel@fe12lx.fisica.uniud.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
There was actually a deeper problem (not affecting scf calculations,<br>
though). Try this:<br>
<a href="http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%" target="_blank">http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%</a><br>
2F&view=rev&sortby=rev&sortdir=down&revision=11034<br>
in particular, the new file Modules/qexml.f90<br>
<br>
P.<br>
On Fri, 2014-06-06 at 10:19 -0400, Jin Chang wrote:<br>
> Thank you very much for your prompt answer. I checked my previous calculations using vdW-DF<br>
> and found that the vdW_kernel_table was copied in the prefix.save folder, which didn't happen for<br>
> rVV10 case.<br>
><br>
> So I did copy the rVV10_kernel_table there (same folder where the copied UPF file resides) but<br>
> received the same error message. I was not sure if it is looking for the vdW_kernel_table (I don't<br>
> think it should) so I also placed the vdW_kernel_table but the error message didn't change. In the<br>
> $prefix.save folder, I have rVV10_kernel_table, vdW_kernel_table, charge_density.dat, data-file.xml,<br>
> charge_density.old.dat, and many K00## folders.<br>
><br>
> Is there something that I am not doing right?<br>
><br>
> Thank you again for your help and suggestions.<br>
><br>
> All the best,<br>
><br>
><br>
> Jin Chang, University of Toronto<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 12<br>
Date: Fri, 6 Jun 2014 17:40:29 +0200<br>
From: Paolo Giannozzi <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>><br>
Subject: Re: [Pw_forum] regarding iotk error<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:1402069229.30135.25.camel@fe12lx.fisica.uniud.it">1402069229.30135.25.camel@fe12lx.fisica.uniud.it</a>><br>
Content-Type: text/plain; charset="UTF-8"<br>
<br>
On Fri, 2014-06-06 at 16:41 +0530, kulwinder kaur wrote:<br>
<br>
<br>
> please tell me where are problem?<br>
<br>
most likely, in your compiler:<br>
<a href="http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.3" target="_blank">http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.3</a><br>
<br>
P.<br>
<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
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<br>
Message: 13<br>
Date: Fri, 6 Jun 2014 10:22:36 -0700 (PDT)<br>
From: weeliat <<a href="mailto:owl1sg@yahoo.com">owl1sg@yahoo.com</a>><br>
Subject: [Pw_forum] Finite Difference in PHonon<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1402075356.90800.YahooMailNeo@web162505.mail.bf1.yahoo.com">1402075356.90800.YahooMailNeo@web162505.mail.bf1.yahoo.com</a>><br>
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<br>
Hi,<br>
<br>
I was trying out the example in the PHonon/FD directory of espresso-5.1. ?My espresso is installed from the svn source today.<br>
<br>
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.<br>
<br>
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? ??<br>
<br>
Thanks,<br>
<br>
wee liat<br>
phD student<br>
Carnegie Mellon University<br>
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Message: 14<br>
Date: Fri, 6 Jun 2014 23:39:38 -0400<br>
From: Lijuan He <<a href="mailto:helijuan130@gmail.com">helijuan130@gmail.com</a>><br>
Subject: [Pw_forum] Questions about qe-gpu<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CABCEQtLDdWVtypcpzsQnR1V3ae3MstMkYr1ksH=<a href="mailto:48C2teAYKww@mail.gmail.com">48C2teAYKww@mail.gmail.com</a>><br>
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<br>
Dear all,<br>
<br>
I am trying to run qe on GPU. I follow the step posted on<br>
<a href="https://github.com/fspiga/QE-GPU" target="_blank">https://github.com/fspiga/QE-GPU</a> . However, when I try to run the command:<br>
<br>
$ ./configure --disable-parallel --enable-openmp \<br>
--enable-cuda --with-gpu-arch=sm_35 \<br>
--with-cuda-dir=<full-path-where-CUDA-is-installed> \<br>
--with-magma --with-phigemm<br>
<br>
<br>
it shows that the nvcc cannot be found. But I checked the file nvcc is<br>
there. Anyone met the same problem or know what could be the possible<br>
reason? Thanks a lot.<br>
<br>
Best,<br>
<br>
Lijuan He<br>
<br>
PHD Candidate in Georgia Tech<br>
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Message: 15<br>
Date: Sat, 7 Jun 2014 14:46:25 +0900<br>
From: "Pourya Ayria" <<a href="mailto:pourya@flex.phys.tohoku.ac.jp">pourya@flex.phys.tohoku.ac.jp</a>><br>
Subject: Re: [Pw_forum] Mos2 spin orbital coupling<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:b95c1d64a64b35dffbdbb7c1fd439f05.squirrel@flex.phys.tohoku.ac.jp">b95c1d64a64b35dffbdbb7c1fd439f05.squirrel@flex.phys.tohoku.ac.jp</a>><br>
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<br>
Dear Rui<br>
<br>
I appreciate you for your help. I will try it and I will tell you the result.<br>
<br>
Best Regard,<br>
Pourya<br>
> Dear Pourya<br>
> You should use full relativistic pesudopotential(files with .rel) for Mo.<br>
> And I suggest you set a starting magnetization. In my experience the band<br>
> gap usually gets reduced when SOI added.<br>
> Best Wishes<br>
> Pang Rui<br>
> On Fri, 06 Jun 2014 20:17:55 +0900, pourya <<a href="mailto:pourya@flex.phys.tohoku.ac.jp">pourya@flex.phys.tohoku.ac.jp</a>><br>
> wrote:<br>
>> Dear all<br>
>> Hi,<br>
>> I calculate spin orbital coupling for Mos2 but I do not know why the<br>
>> band dispersion is completely similar to non spin orbital coupling bands<br>
><br>
>> structure.<br>
>> I will deeply appreciate you to give me some points to understand where<br>
>> my misunderstanding is.<br>
>><br>
>> Thanks in advance,<br>
>><br>
>> Pourya<br>
>> PhD student of Tohoku University<br>
>><br>
>> &control<br>
>> calculation = 'bands'<br>
>> prefix='mos2',<br>
>> tstress = .true.<br>
>> tprnfor = .true.<br>
>> pseudo_dir = './pseudo',<br>
>> outdir='./'<br>
>> wf_collect = .true.<br>
>> /<br>
>> &system<br>
>> ibrav = 4,<br>
>> celldm(1) = 5.9735,<br>
>> celldm(3) = 5,<br>
>> nat = 3,<br>
>> ntyp = 2,<br>
>> nbnd =50,<br>
>> ecutwfc = 50.0,<br>
>> ecutrho = 250.0,<br>
>> occupations = 'smearing'<br>
>> smearing = 'm-v'<br>
>> degauss = 0.02<br>
>> lspinorb = .true.<br>
>> noncolin = .true.<br>
>> /<br>
>> &electrons<br>
>> mixing_beta = 0.7<br>
>> conv_thr = 1.0d-8<br>
>> /<br>
>> &ions<br>
>> /<br>
>> ATOMIC_SPECIES<br>
>> Mo 42.0 Mo.pbe-spn-rrkjus_psl.0.2.UPF<br>
>> S 16.0 S.pbe-n-rrkjus_psl.0.1.UPF<br>
>> ATOMIC_POSITIONS {alat}<br>
>> Mo 0.00 0.00 0.00<br>
>> S 0.00 0.577350269 0.5019<br>
>> S 0.00 0.577350269 -0.5019<br>
>> K_POINTS {tpiba_b}<br>
>> 4<br>
>> 0.00000000 0.00000000 -0.5019 50<br>
>> 0.66666667 0.00000000 -0.5019 50<br>
>> 0.50000000 0.28867500 -0.5019 50<br>
>> 0.00000000 0.00000000 -0.5019 50<br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
> --<br>
> Department of Physics, South University of Science and Technology of China<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
<br>
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<br>
Message: 16<br>
Date: Sat, 7 Jun 2014 13:24:19 +0430<br>
From: ashkan shekaari <<a href="mailto:shekaari@gmail.com">shekaari@gmail.com</a>><br>
Subject: Re: [Pw_forum] Mos2 spin orbital coupling<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAGchC0u9EF90r1vVBZa9xPnGKieckY-vKPbLCCOJ=<a href="mailto:keyoUctsQ@mail.gmail.com">keyoUctsQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br>
<br>
salam<br>
<br>
baba shebhe potansieleto nesbiati begir unaii ke .rel daran vase Mo<br>
aghaye doctor .<br>
<br>
yadi az ma nemikoni .<br>
<br>
az mos2 bekesh birun ma darim rush kaar mikonim :-)<br>
<br>
--<br>
Best wishes<br>
Ashkan Shekaari<br>
<br>
<br>
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<br>
Message: 17<br>
Date: Sat, 7 Jun 2014 14:58:41 +0530<br>
From: deepika tripathi <<a href="mailto:deepika.tripathi05@gmail.com">deepika.tripathi05@gmail.com</a>><br>
Subject: [Pw_forum] help<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAOsd2Z5GEwVhMXEwW7yHqOMbNu%2BGL6eUMZApjEjRZ7Dt40re0A@mail.gmail.com">CAOsd2Z5GEwVhMXEwW7yHqOMbNu+GL6eUMZApjEjRZ7Dt40re0A@mail.gmail.com</a>><br>
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<br>
Hello to all<br>
I am very new to espresso and just started my work on silicate glass, i<br>
want to simulate the process of glass formation to understand inherent<br>
structural change during heating and cooling, but i am not knowing how to<br>
prepare the inputs for above said problem, however i have gone through<br>
example 3 in PW for md, but i did not get<br>
the things,<br>
<br>
If any one from the forum has done the same please then please help or<br>
provide me worked out inputs.<br>
<br>
Thanks in advance<br>
<br>
regards<br>
<br>
Deepika<br>
<br>
Deepika Tripathi<br>
Department of Physics<br>
Mumbai University<br>
Mumbai<br>
India<br>
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