[QE-users] Gamma_only case not implemented CRASH

[Paolo Giannozzi]

QE version?

On Wed, Oct 10, 2018 at 2:01 PM Lucas Dória <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> em nome de Lorenzo
> Paulatto <paulatz at gmail.com>
> *Enviado:* quarta-feira, 10 de outubro de 2018 04:39
> *Para:* 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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-- 
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
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