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 <[email protected]> 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091222/ca5ce811/attachment.htm
