[QE-users] Gamma_only case not implemented CRASH

[Dr. Thomas Brumme]

Dear Lucas,

please have a look at the input description for the k-points list
and then look at your input for the bands calculation. I guess the
code assumes 0 lines for the bands as the first number in the first
line is a "0".
If you want a path along (G M K G) you should have something like:

K_POINTS crystal_b
4
0.0        0.0        0.0 60
0.5        0.0        0.0 35
0.33333333 0.33333333 0.0 69
0.0        0.0        0.0 1


Cheerio

Thomas

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de


Zitat von Lucas Dória <lucasdoriacarvalho at hotmail.com>:

> 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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>
> --
> 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