[QE-users] Gamma_only case not implemented CRASH

[Lucas Dória]

Paolo, thanks for replying.


v.5.4.0.

Regards.
Lucas.

________________________________
De: users <users-bounces at lists.quantum-espresso.org> em nome de Paolo Giannozzi <p.giannozzi at gmail.com>
Enviado: quarta-feira, 10 de outubro de 2018 09:30
Para: Quantum Espresso users Forum
Assunto: Re: [QE-users] Gamma_only case not implemented CRASH

QE version?

On Wed, Oct 10, 2018 at 2:01 PM Lucas Dória <lucasdoriacarvalho at hotmail.com<mailto:lucasdoriacarvalho at hotmail.com>> wrote:

Thanks for your reply, Lorenzo.

The first round of calculations is an scf calculation where I use an automatic grid of k-points:


&SYSTEM
    celldm(1)                 =  6.04253156,
    degauss                   =  1.00000e-02,
    ecutrho                   =  148.0000,
    ecutwfc                   =  37.0000,
    ibrav                     = 0,
    nat                       = 7,
    nspin                     = 2,
    ntyp                      = 3,
    occupations               = 'smearing',
    smearing                  = 'gaussian',
/


&ELECTRONS
        conv_thr         = 1.00000e-10,
        electron_maxstep = 200,
        mixing_beta      = 0.7000,
        diagonalization  = 'cg',
    startingpot      = 'atomic',
    startingwfc      = 'atomic+random',
/

K_POINTS {automatic}
7 7 1 0 0 0

The second one is a band calculation with the k-path calculated with XCrysDen (Gg M K Gg):

&SYSTEM
    celldm(1)                 = 6.04253156,
    degauss                   =  1.00000e-02,
    ecutrho                   =  148.0000,
    ecutwfc                   =  37.0000,
    ibrav                     = 0,
    nat                       = 7,
    nspin                     = 2,
    ntyp                      = 3,
    occupations               = 'smearing',
    smearing                  = 'gaussian',
/

&ELECTRONS
    diagonalization  = 'cg',
    conv_thr         =  1.00000e-08,
    electron_maxstep =  200,
    mixing_beta      =  4.00000e-01,
    startingpot      = 'atomic',
    startingwfc      = 'atomic+random',
/

KPOINTS {tpiba_b}
0.0000000000     0.0000000000     0.0000000000 1 1 1
0.5000000000     0.0000000000     0.0000000000 6 1 1
0.3333333333     0.3333333333     0.0000000000 6 6 1
0.0000000000     0.0000000000     0.0000000000 1 1 1


The third and last one is just an input for bands.x:


&BANDS
    filband = 'bands.dat',
    lsym    = .false.,
    prefix  = 'bands_F',
    outdir  = '/tmp/scratch/ldoria/saida',
/


Best regards.
Lucas.

________________________________
De: users <users-bounces at lists.quantum-espresso.org<mailto:users-bounces at lists.quantum-espresso.org>> em nome de Lorenzo Paulatto <paulatz at gmail.com<mailto:paulatz at gmail.com>>
Enviado: quarta-feira, 10 de outubro de 2018 04:39
Para: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Assunto: Re: [QE-users] Gamma_only case not implemented CRASH

Dear Lucas,
please provide you input example (to the list, not to me) because:

1. running bands.x after a calculation at the gamma point only does not
make sense

-or-

2. if you did SCF with gamma only, NSCF with more k-points (which is
questionable but legit) and bands.x afterwards, then this error should
not occur, may be a bug

kind regards



--
Lorenzo Paulatto - Paris
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