Dear Ali, I have faced the same problem. The solution I've found was to set ecutrho = 4*ecutwfc. Hope this helps!
Claudio -- ****************************************************************** Cl?udio A. Perottoni Universidade de Caxias do Sul Centro de Ci?ncias Exatas e Tecnologia Rua Francisco Get?lio Vargas, 1130 95070-560 Caxias do Sul - RS - Brazil Phone: +55 54 3218 2100 ext. 2607 http://www.ucs.br/ccet/defq/caperott/ ***************************************************************** On 12/22/2009 12:50 PM, ali kazempour wrote: > > Ali Kazempour > > > > > Fritz-Haber-Institut fax : ++49-30-8413 4701 > der Max-Planck-Gesellschaft > Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de > D-14 195 Berlin-Dahlem / German > > > ----- Forwarded Message ---- > *From:* ali kazempour <kazempoor2000 at yahoo.com> > *To:* pw <pw_forum at pwscf.org> > *Sent:* Tue, December 22, 2009 12:13:30 PM > *Subject:* pbe0 problem > > > Dear all > for noncubic cell ,in EXX calculation How we can choose the nq points? > For TiO2 I used this input file but the code stop in midway without > any message? and it didn't print total energy? > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir = './', > prefix='tio2' > outdir='/p5/batch/kazempou/' > / > &system > ibrav = 6, > celldm(1) = 8.79, > celldm(3) = 0.639, > nat = 6, > ntyp = 2, > ecutwfc = 25 , > ecutrho = 400 , input_dft='pbe0', nqx1 = 2, nqx2 = 2, nqx3 = 4, > / > &electrons > diagonalization='david', > conv_thr = 1.0d-4 > mixing_beta = 0.5, > / > ATOMIC_SPECIES > Ti 47.86700 ti.optgga2.fhi.UPF > O 15.99940 o.optgga1.fhi.UPF > ATOMIC_POSITIONS crystal > Ti 0.000000000 0.000000000 0.000000000 > Ti 0.500000000 0.500000000 0.500000000 > O 0.305131381 0.305131381 0.000000000 > O -0.305131381 -0.305131381 0.000000000 > O 0.805131381 0.194868619 0.5 > O 0.194868619 0.805131381 0.5 > K_POINTS automatic > 2 2 4 1 1 1 > ------------------------------ > output file > > > > > > > total cpu time spent up to now is 1.60 secs > > total energy = -355.97704102 Ry > Harris-Foulkes estimate = -355.97835356 Ry > estimated scf accuracy < 0.00523443 Ry > > iteration # 5 ecut= 25.00 Ry beta=0.50 > Davidson diagonalization with overlap > ethr = 1.09E-05, avg # of iterations = 4.0 > > total cpu time spent up to now is 1.84 secs > > total energy = -355.97795182 Ry > Harris-Foulkes estimate = -355.97903987 Ry > estimated scf accuracy < 0.00242696 Ry > > iteration # 6 ecut= 25.00 Ry beta=0.50 > Davidson diagonalization with overlap > ethr = 5.06E-06, avg # of iterations = 3.0 > > total cpu time spent up to now is 2.02 secs > > End of self-consistent calculation > > k = 0.2500 0.2500 0.1956 ( 920 PWs) bands (ev): > > -50.3131 -50.2750 -26.6056 -26.5256 -26.5170 -26.5064 -26.4805 -26.4632 > -9.2828 -8.6924 -8.2771 -8.1594 4.0836 4.7890 5.3145 5.8431 > 6.1571 6.8145 7.1870 7.4771 7.7110 8.6006 8.7972 9.2575 > > k = 0.2500 0.2500 0.5869 ( 908 PWs) bands (ev): > > -50.2617 -50.2509 -26.7111 -26.6144 -26.5061 -26.4959 -26.4896 -26.4409 > -8.7021 -8.4646 -8.4175 -8.2262 4.7053 5.0674 5.0763 5.4017 > 6.0629 6.5874 7.1698 7.2399 7.5577 8.4242 8.4760 9.0196 > 0.892062058076385500 0.892062058076385500 > EXX divergence ( 2)= -108.3050 0.4000 > exx_div : 0.01s CPU > ! EXXALFA SET TO 0.250000000000000000 > > > > > > thanks a lot > > > > > Ali Kazempour > > > Fritz-Haber-Institut fax : ++49-30-8413 4701 > der Max-Planck-Gesellschaft > Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de > D-14 195 Berlin-Dahlem / German > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --------------------------------------- Essa mensagem foi enviada pelo UCS Mail
