On Sat, 2014-11-08 at 14:01 +0900, shuai wrote: > I found some asterisks in the output of the EXX scf calculation. Is > this a problem?
definitely so. PAW with hybrid functionals has still some serious problems. P. > End of self-consistent calculation > > k = 0.1250 0.1250 0.1250 ( 835 PWs) bands (ev): > > > ***************************************************************-997.9124 > -997.9064 -56.1824 -54.8866 -30.7739 -30.7739 -30.6988 -6.6122 > -4.5868 > -4.5868 -4.3601 -3.3399 -3.3399 -2.9208 9.4223 9.4224 > 9.8135 > 10.4095 > > k = 0.1250 0.1250 0.3750 ( 846 PWs) bands (ev): > > > ******************-977.3748-975.0306-930.5885-918.4427-886.8817-865.9690 > -799.5980 -56.1816 -54.0570 -30.9205 -30.8097 -30.7602 -6.8481 > -5.4203 > -4.3657 -4.2079 -3.7042 -3.4980 -2.3643 1.3967 7.9681 > 8.0919 > 9.4935 > > k = 0.1250 0.3750 0.3750 ( 846 PWs) bands (ev): > > > ******************-992.8277-976.2631-944.1689-931.0699-916.4460-841.0418 > -822.0322 -56.1817 -54.0565 -30.9378 -30.8939 -30.7903 -16.6606 > -5.8379 > -5.0508 -4.8356 -4.4762 -3.8834 -1.9840 -1.5341 5.4616 > 7.0318 > 7.7129 > > k = 0.3750 0.3750 0.3750 ( 850 PWs) bands (ev): > > > *********-994.8860-994.8799-972.5245-961.6722-957.9788-957.9671-919.9192 > -919.9135 -56.1807 -53.7768 -30.9508 -30.9508 -30.8499 -16.5073 > -16.5061 > -5.1084 -4.5639 -4.5061 -4.5060 -2.4662 -2.3105 -2.3104 > 6.8985 > 7.3988 > > highest occupied, lowest unoccupied level (ev): -3.3399 > -2.9208 > > convergence has been achieved in 9 iterations > > the input is; > &control > calculation = 'scf' > prefix = 'STO' > restart_mode = 'from_scratch' > pseudo_dir = '/' > outdir = '/' > / > &system > ibrav = 1 > celldm(1) = 7.379 > nat = 5 > ntyp = 3 > nbnd = 25 > ecutwfc = 25 > occupations = 'fixed' > input_dft = 'gaupbe' > nqx1 = 1 > nqx2 = 1 > nqx3 = 1 > x_gamma_extrapolation = .false. > exxdiv_treatment = 'none' > / > &electrons > conv_thr = 1e-6 > mixing_beta = 0.5 > / > ATOMIC_SPECIES > Sr 87.62 Sr.pbe-spn-kjpaw_psl.1.0.0.UPF > Ti 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF > O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS (alat) > Sr 0 0 0 > Ti 0.5 0.5 0.5 > O 0.5 0.5 0 > O 0.5 0 0.5 > O 0 0.5 0.5 > K_POINTS (automatic) > 4 4 4 1 1 1 > > Thanks in advance. > > Best regards > > S. Zhao > > -- > PhD student > Graduate School of Life Science and Systems Engineering > Kyushu Institute of Technology, Japan > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
