[Pw_forum] R: hybrid calculation with dexx negative
DELLACA' Valentina (CRF)
valentina.dellaca at crf.it
Thu Jan 30 14:40:15 CET 2014
Hi,
Thank you for the suggestion. I will try to go from gygi_baldereschi to vcut_ws as exxdiv_treatment.
Regards,
Valentina
Valentina Dellacà
Group Materials Labs
PA&CT - Virtual Analysis & Materials Modelling
Centro Ricerche Fiat S.C.p.A.
Sede legale e amministrativa: Strada Torino, 50
10043 Orbassano (TO), Italia
Tel +39 011 9083138
Fax +39 011 9083666
www.crf.it<http://www.crf.it>
Da: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] Per conto di mohnish pandey
Inviato: giovedì 30 gennaio 2014 11:16
A: PWSCF Forum
Oggetto: Re: [Pw_forum] hybrid calculation with dexx negative
Hi Valentina,
May be it will help: http://qe-forge.org/pipermail/pw_forum/2013-November/102690.html
On Thu, Jan 30, 2014 at 10:52 AM, DELLACA' Valentina (CRF) <valentina.dellaca at crf.it<mailto:valentina.dellaca at crf.it>> wrote:
Dear all,
We are performing surface calculations with hybrid functional, and for the following surface structure at the moment the error saying: 'dexx is negative, error # 1 , check that exxdiv_treatment is appropriate for the system' is giving us some troubles. We already tried to change the distance between surfaces, changing celldm(3), around its optimized value 2.39, we changed also mixing_beta to 0.3, and we tried with few different k point grids. None of this attempt was successful in solving the error. We also changed the occupations to smearing, and we gave a small degauss (1d-20), but then (with many celldm(3)) it was not even converging the first scf.
Any suggestion on how to fix this error?
Thank you,
Regards,
Valentina
&CONTROL
calculation = 'scf',
restart_mode = 'from_scratch',
outdir = '',
pseudo_dir = '',
prefix = 'ta2o5' ,
disk_io = 'default',
/
&SYSTEM
ibrav = 8,
celldm(1) = 14.241893092,
celldm(2) = 0.822831603,
celldm(3) = 2.39,
nat = 38,
ntyp = 2,
ecutwfc=70, nbnd=700, occupations='fixed',
input_dft = 'PBE0',
exxdiv_treatment = 'gygi-baldereschi'
x_gamma_extrapolation=.true.
nqx1 = 1 , nqx2 = 1, nqx3 = 1
/
&electrons
conv_thr=1.0d-9, mixing_beta=0.5
/
ATOMIC_SPECIES
Ta 180.95 Ta.pbe-mt-fhi.UPF
O 15.999 O.pbe-mt-fhi.UPF
ATOMIC_POSITIONS (angstrom)
O 0.813278477 4.617988459 8.007774872
O 2.023476210 0.776972843 8.441046448
Ta 1.546871435 2.767467670 7.799599600
O 3.366054079 3.877523758 8.440539307
Ta 3.843027211 5.867856582 7.799473875
O 5.792152399 5.359043398 8.438587876
Ta 5.314346183 3.366897623 7.799507537
O 4.577766398<tel:4.577766398> 1.516932685 8.008262086
O 7.134074123 2.258690100 8.438344309
Ta 7.612245398 0.266340494 7.800172819
O 3.496914324 5.857316984 5.883545751
O 5.660946844 3.375012981 5.883534436
O 1.890303432 2.756178342 5.883603671
O 7.271488124 0.274248516 5.883520878
O 5.637305636 5.330921586 3.862497327
O 3.523414777 3.905957403 3.865060769
O 0.813798912 4.618557268 3.867613313
O 1.868771197 0.805909423 3.864412229
O 4.578829938<tel:4.578829938> 1.517577526 3.866842485
O 7.290961638 2.230024951 3.864847639
O 3.497903745 5.858106076 1.841803379
O 1.888736406 2.757775274 1.841813170
O 5.659923444 3.372905841 1.841275566
O 7.273010266 0.273369852 1.841504469
O 5.792500075 5.359007930 -0.713580871
O 3.366000630 3.876131545 -0.715282591
O 0.813543928 4.618155682 -0.280250553
O 2.025151305 0.776423231 -0.714789822
O 4.578389288<tel:4.578389288> 1.516157053 -0.281620473
O 7.134187444 2.259560146 -0.714019402
Ta 3.631274701 5.991239815 3.862567887
Ta 1.760248756 2.890622602 3.862584360
Ta 5.528096689 3.245167855 3.862383012
Ta 7.400881489 0.144629430 3.862458735
Ta 7.613260471 0.266812681 -0.075602588
Ta 5.314089138 3.366439123 -0.075243654
Ta 3.843827877 5.867144678 -0.074583652
Ta 1.546399836 2.767291744 -0.074953513
K_POINTS {automatic}
2 2 1 0 0 0
Valentina Dellacà
Group Materials Labs
PA&CT - Virtual Analysis & Materials Modelling
Centro Ricerche Fiat S.C.p.A.
Sede legale e amministrativa: Strada Torino, 50
10043 Orbassano (TO), Italia
Tel +39 011 9083138<tel:%2B39%20011%209083138>
Fax +39 011 9083666<tel:%2B39%20011%209083666>
www.crf.it<http://www.crf.it>
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--
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey,
PhD Student,
Center for Atomic-scale Materials Design,
Department of Physics,
Technical University of Denmark
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