[Pw_forum] HSE error
marsamos at democritos.it
marsamos at democritos.it
Mon Jun 7 09:12:23 CEST 2010
Sorry I did not noticed that you said it already works for doubly charged.
Quoting kazempoor at ph.iut.ac.ir:
>
> Dear all
> I used HSE functional for a single charged supercell and at the
> begining I got this error, but the calculation for doubly charged
> suercell is safe. Why does this happen?
> --------------------------------------------
>
> from read_namelists : error # 88
> reading namelist system
> ---------------------------------------------
>
> my input is in following:
>
>
> &control
> calculation = 'relax'
> restart_mode='from_scratch'
> prefix='hseo+'
> verbosity='high'
> pseudo_dir = './'
> outdir='/ptmp/kazempou/scratch/'
> /
> &system
> ibrav= 6 , celldm(1) =17.34,celldm(3)=0.965, nat= 71, ntyp=
> 2,tot_charge=1,nelec=569,
> ecutwfc =45.0,ecutrho=180,occupations='fixed',
> degauss=0.0,nspin=2,nelup=285,neldw=284,input_dft='hse', nqx1 =1,
> nqx2 =1 , nqx3 = 1,nbnd=320,
> /
> &electrons
> diagonalization='david'
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr = 1.0d-3
> /
> &ions
> /
> ATOMIC_SPECIES
> Ti 43.0 ti.optgga2.fhi.UPF
> O 16.0 o.optgga1.fhi.UPF
> ATOMIC_POSITIONS crystal
> Ti -0.023349669 -0.023349669 0.000000000
> Ti 0.499349747 0.001769391 0.000000000
> Ti 0.001769391 0.499349747 0.000000000
> Ti 0.498876973 0.498876973 0.000000000
> Ti 0.002405588 0.002405588 0.329360580
> Ti 0.499568846 -0.000974012 0.333568764
> Ti -0.000974012 0.499568846 0.333568764
> Ti 0.507399533 0.507399533 0.336748419
> Ti 0.002405588 0.002405588 0.670639450
> Ti 0.499568846 -0.000974012 0.666431266
> Ti -0.000974012 0.499568846 0.666431266
> Ti 0.507399533 0.507399533 0.663251611
> Ti 0.269267824 0.269267824 0.186220951
> Ti 0.749311691 0.251786232 0.166341491
> Ti 0.251786232 0.749311691 0.166341491
> Ti 0.741569474 0.741569474 0.170772085
> Ti 0.237657593 0.237657593 0.500000000
> Ti 0.751221208 0.246208753 0.500000000
> Ti 0.246208753 0.751221208 0.500000000
> Ti 0.763075374 0.763075374 0.500000000
> Ti 0.269267824 0.269267824 0.813779029
> Ti 0.749311691 0.251786232 0.833658489
> Ti 0.251786232 0.749311691 0.833658489
> Ti 0.741569474 0.741569474 0.829227895
> O 0.652332320 0.149871487 0.000000000
> O 0.149871487 0.652332320 0.000000000
> O 0.648713680 0.648713680 0.000000000
> O 0.155238060 0.155238060 0.326384494
> O 0.652290092 0.150787458 0.333038822
> O 0.150787458 0.652290092 0.333038822
> O 0.653798667 0.653798667 0.336935635
> O 0.155238060 0.155238060 0.673615536
> O 0.652290092 0.150787458 0.666961208
> O 0.150787458 0.652290092 0.666961208
> O 0.653798667 0.653798667 0.663064395
> O 0.340201024 0.340201024 0.000000000
> O 0.844284770 0.348460645 0.000000000
> O 0.348460645 0.844284770 0.000000000
> O 0.841167231 0.841167231 0.000000000
> O 0.350847343 0.350847343 0.343732671
> O 0.846562364 0.346794842 0.332680914
> O 0.346794842 0.846562364 0.332680914
> O 0.849375587 0.849375587 0.329278748
> O 0.350847343 0.350847343 0.656267359
> O 0.846562364 0.346794842 0.667319116
> O 0.346794842 0.846562364 0.667319116
> O 0.849375587 0.849375587 0.670721282
> O 0.396954319 0.099266404 0.164239842
> O 0.908323382 0.100237125 0.161621944
> O 0.400136271 0.594239940 0.166856966
> O 0.900420254 0.595644595 0.167042102
> O 0.398819672 0.095650761 0.500000000
> O 0.905834151 0.099259720 0.500000000
> O 0.404318666 0.599248899 0.500000000
> O 0.903265490 0.598692666 0.500000000
> O 0.396954319 0.099266404 0.835760138
> O 0.908323382 0.100237125 0.838378036
> O 0.400136271 0.594239940 0.833143014
> O 0.900420254 0.595644595 0.832957878
> O 0.099266404 0.396954319 0.164239842
> O 0.594239940 0.400136271 0.166856966
> O 0.100237125 0.908323382 0.161621944
> O 0.595644595 0.900420254 0.167042102
> O 0.095650761 0.398819672 0.500000000
> O 0.599248899 0.404318666 0.500000000
> O 0.099259720 0.905834151 0.500000000
> O 0.598692666 0.903265490 0.500000000
> O 0.099266404 0.396954319 0.835760138
> O 0.594239940 0.400136271 0.833143014
> O 0.100237125 0.908323382 0.838378036
> O 0.595644595 0.900420254 0.832957878
> K_POINTS automatic
> 2 2 2 1 1 1
>
> Thanks a lot
> Ali Kazempour
> Physics Department, Isfahn University of Technology
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>
--
Dr. L. Martin-Samos
tel. +39 040 3787 429
CNR-DEMOCRITOS and
International School for Advanced Studies (ISAS-SISSA)
via Beirut 2-4
34151 Trieste Italy
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