Re: [QE-users] [SPAM] outRelax001.txt
I think it is just a problem of memory: it's a rather big job Paolo PS: 'dft-d3' or 'DFT-D3', 'dft-D3' is not recognized (note the warning in the output) On 17/04/2024 11:20, Vor st via users wrote: Dear users and developers, calculation = 'relax' etot_conv_thr = 6.00d-05 forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' tprnfor = .true. tstress = .true. verbosity = 'high' tefield = .true. dipfield = .true. wf_collect = .true. !max_seconds = 64800 / degauss = 0.02 ecutrho = 5.00d+02 ecutwfc = 5.00d+01 ibrav = 0 nat = 192 !nosym = .true. !nspin = 2 ntyp = 2 occupations = 'smearing' smearing = 'gaussian' vdw_corr = 'dft-D3' edir = 3 emaxpos = 0.85 eopreg = 0.0357419858 eamp = 0.0 / !conv_thr = 1.20d-09 electron_maxstep = 300 mixing_beta = 4.00d-01 / / / ATOMIC_SPECIES O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF ATOMIC_POSITIONS crystal O 0.00 0.00 0.00 0 0 0 O 0.00 0.25 0.00 0 0 0 O 0.00 0.50 0.00 0 0 0 O 0.00 0.75 0.00 0 0 0 O 0.25 0.00 0.00 0 0 0 O 0.25 0.25 0.00 0 0 0 O 0.25 0.50 0.00 0 0 0 O 0.25 0.75 0.00 0 0 0 O 0.50 0.00 0.00 0 0 0 O 0.50 0.25 0.00 0 0 0 O 0.50 0.50 0.00 0 0 0 O 0.50 0.75 0.00 0 0 0 O 0.75 0.00 0.00 0 0 0 O 0.75 0.25 0.00 0 0 0 O 0.75 0.50 0.00 0 0 0 O 0.75 0.75 0.00 0 0 0 Ti 0.875000 0.00 0.014514 0 0 0 Ti 0.875000 0.25 0.014514 0 0 0 Ti 0.875000 0.50 0.014514 0 0 0 Ti 0.875000 0.75 0.014514 0 0 0 Ti 0.125000 0.00 0.014514 0 0 0 Ti 0.125000 0.25 0.014514 0 0 0 Ti 0.125000 0.50 0.014514 0 0 0 Ti 0.125000 0.75 0.014514 0 0 0 Ti 0.375000 0.00 0.014514 0 0 0 Ti 0.375000 0.25 0.014514 0 0 0 Ti 0.375000 0.50 0.014514 0 0 0 Ti 0.375000 0.75 0.014514 0 0 0 Ti 0.625000 0.00 0.014514 0 0 0 Ti 0.625000 0.25 0.014514 0 0 0 Ti 0.625000 0.50 0.014514 0 0 0 Ti 0.625000 0.75 0.014514 0 0 0 O 0.125000 0.125000 0.029028 0 0 0 O 0.125000 0.375000 0.029028 0 0 0 O 0.125000 0.625000 0.029028 0 0 0 O 0.125000 0.875000 0.029028 0 0 0 O 0.375000 0.125000 0.029028 0 0 0 O 0.375000 0.375000 0.029028 0 0 0 O 0.375000 0.625000 0.029028 0 0 0 O 0.375000 0.875000 0.029028 0 0 0 O 0.625000 0.125000 0.029028 0 0 0 O 0.625000 0.375000 0.029028 0 0 0 O 0.625000 0.625000 0.029028 0 0 0 O 0.625000 0.875000 0.029028 0 0 0 O 0.875000 0.125000 0.029028 0 0 0 O 0.875000 0.375000 0.029028 0 0 0 O 0.875000 0.625000 0.029028 0 0 0 O 0.875000 0.875000 0.029028 0 0 0 O 0.875000 0.00 0.085377 0 0 0 O 0.875000 0.25 0.085377 0 0 0 O 0.875000 0.50 0.085377 0 0 0 O 0.875000 0.75 0.085377 0 0 0 O 0.125000 0.00 0.085377 0 0 0 O 0.125000 0.25 0.085377 0 0 0 O 0.125000 0.50 0.085377 0 0 0 O 0.125000 0.75 0.085377 0 0 0 O 0.375000 0.00 0.085377 0 0 0 O 0.375000 0.25 0.085377 0 0 0 O 0.375000
[QE-users] [SPAM] outRelax001.txt
Dear users and developers, calculation = 'relax' etot_conv_thr = 6.00d-05 forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' tprnfor = .true. tstress = .true. verbosity = 'high' tefield = .true. dipfield = .true. wf_collect = .true. !max_seconds = 64800 / degauss = 0.02 ecutrho = 5.00d+02 ecutwfc = 5.00d+01 ibrav = 0 nat = 192 !nosym = .true. !nspin = 2 ntyp = 2 occupations = 'smearing' smearing = 'gaussian' vdw_corr = 'dft-D3' edir = 3 emaxpos = 0.85 eopreg = 0.0357419858 eamp = 0.0 / !conv_thr = 1.20d-09 electron_maxstep = 300 mixing_beta = 4.00d-01 / / / ATOMIC_SPECIES O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF ATOMIC_POSITIONS crystal O 0.00 0.00 0.00 0 0 0 O 0.00 0.25 0.00 0 0 0 O 0.00 0.50 0.00 0 0 0 O 0.00 0.75 0.00 0 0 0 O 0.25 0.00 0.00 0 0 0 O 0.25 0.25 0.00 0 0 0 O 0.25 0.50 0.00 0 0 0 O 0.25 0.75 0.00 0 0 0 O 0.50 0.00 0.00 0 0 0 O 0.50 0.25 0.00 0 0 0 O 0.50 0.50 0.00 0 0 0 O 0.50 0.75 0.00 0 0 0 O 0.75 0.00 0.00 0 0 0 O 0.75 0.25 0.00 0 0 0 O 0.75 0.50 0.00 0 0 0 O 0.75 0.75 0.00 0 0 0 Ti 0.875000 0.00 0.014514 0 0 0 Ti 0.875000 0.25 0.014514 0 0 0 Ti 0.875000 0.50 0.014514 0 0 0 Ti 0.875000 0.75 0.014514 0 0 0 Ti 0.125000 0.00 0.014514 0 0 0 Ti 0.125000 0.25 0.014514 0 0 0 Ti 0.125000 0.50 0.014514 0 0 0 Ti 0.125000 0.75 0.014514 0 0 0 Ti 0.375000 0.00 0.014514 0 0 0 Ti 0.375000 0.25 0.014514 0 0 0 Ti 0.375000 0.50 0.014514 0 0 0 Ti 0.375000 0.75 0.014514 0 0 0 Ti 0.625000 0.00 0.014514 0 0 0 Ti 0.625000 0.25 0.014514 0 0 0 Ti 0.625000 0.50 0.014514 0 0 0 Ti 0.625000 0.75 0.014514 0 0 0 O 0.125000 0.125000 0.029028 0 0 0 O 0.125000 0.375000 0.029028 0 0 0 O 0.125000 0.625000 0.029028 0 0 0 O 0.125000 0.875000 0.029028 0 0 0 O 0.375000 0.125000 0.029028 0 0 0 O 0.375000 0.375000 0.029028 0 0 0 O 0.375000 0.625000 0.029028 0 0 0 O 0.375000 0.875000 0.029028 0 0 0 O 0.625000 0.125000 0.029028 0 0 0 O 0.625000 0.375000 0.029028 0 0 0 O 0.625000 0.625000 0.029028 0 0 0 O 0.625000 0.875000 0.029028 0 0 0 O 0.875000 0.125000 0.029028 0 0 0 O 0.875000 0.375000 0.029028 0 0 0 O 0.875000 0.625000 0.029028 0 0 0 O 0.875000 0.875000 0.029028 0 0 0 O 0.875000 0.00 0.085377 0 0 0 O 0.875000 0.25 0.085377 0 0 0 O 0.875000 0.50 0.085377 0 0 0 O 0.875000 0.75 0.085377 0 0 0 O 0.125000 0.00 0.085377 0 0 0 O 0.125000 0.25 0.085377 0 0 0 O 0.125000 0.50 0.085377 0 0 0 O 0.125000 0.75 0.085377 0 0 0 O 0.375000 0.00 0.085377 0 0 0 O 0.375000 0.25 0.085377 0 0 0 O 0.375000 0.50 0.085377 0 0 0 O 0.375000 0.75 0.085377 0 0 0 O 0.625000 0.00 0.085377 0 0 0 O 0.625000 0.25 0.085377 0 0 0 O
Re: [QE-users] calculated number of k_points calculated different than instructed in the nscf input file
A 'nscf' calculation assumes that the k-point grid covers the
Irreducible Brillouin Zone computed with the crystal symmetry. If your
grid covers the IBZ computed for a higher symmetry, the missing k-points
will be added. Use calculation='bands' or disable the symmetry check on
k-points if you want to stick to the k-point grid you provided
Paolo
On 17/04/2024 06:13, wenusaras wrote:
After a scf calculation, I performed a nscf calculation using a 10 10 1
grid.
K_POINTS {crystal}
100
0. 0. 0. 1.00e-02
0. 0.1000 0. 1.00e-02
0. 0.2000 0. 1.00e-02
...
0.9000 0.9000 0. 1.00e-02
Though the nscf input file is instructed to do so, the nscf.out files
calculates for 247 kpoints.
number of k points= 247 Marzari-Vanderbilt smearing, width (Ry)=
0.0150
cart. coord. in units 2pi/alat
k( 1) = ( 0.000 0.000 0.000), wk =
0.020
k( 2) = ( 0.000 0.1154701 0.000), wk =
0.007
k( 3) = ( 0.000 0.2309401 0.000), wk =
0.007
...
k( 247) = ( 1.800 -0.900 0.000), wk =
0.007
Could you please let me know why this happens and how could I calculates
for 100 kpoints as instructed in nscf.in?
--
Thank You
Wenusara Satheekshana
___
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
