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-boun...@lists.quantum-espresso.org> em nome de Lorenzo
Paulatto <paul...@gmail.com>
Enviado: quarta-feira, 10 de outubro de 2018 04:39
Para: users@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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