hi, I am new to PwScf and trying some calculation for Co3O4 which has a cubic spinel structure. My input file for SCF is below. I am getting --- from cdiaghg : error #363, info =/= 0 ...... stopping...... in the output and simulation stops. Please help.
with regards, Sumit &control calculation='scf', restart_mode='from_scratch', prefix='co3o4' pseudo_dir = '/home/physics/pseudo/', outdir='/home/physics/work/project/temp' / &system ibrav = 2, celldm(1) =15.285, nat=71, ntyp= 2, ecutwfc = 40.0,ecutrho=200, occupations='smearing', smearing = "methfessel-paxton",degauss=0.05, nspin=2, / &electrons mixing_beta = 0.50 conv_thr = 1.0e-6 / &ions / ATOMIC_SPECIES Co 58.933 Co.pbe-nd-rrkjus.UPF O 15.9994 O.pbe-van_ak.UPF ATOMIC_POSITIONS {angstrom} Co 4.03750000 .00000000 .00000000 Co 8.07500000 4.03750000 .00000000 Co 6.05625000 2.01875000 .00000000 Co 8.07500000 .00000000 4.03750000 Co 6.05625000 .00000000 2.01875000 Co .00000000 4.03750000 .00000000 Co 4.03750000 8.07500000 .00000000 Co 2.01875000 6.05625000 .00000000 Co .00000000 .00000000 4.03750000 Co 1.00937500 1.00937500 1.00937500 Co 4.03750000 4.03750000 4.03750000 Co 4.03750000 2.01875000 2.01875000 Co 2.01875000 4.03750000 2.01875000 Co 2.01875000 2.01875000 4.03750000 O 1.90570000 1.90570000 1.90570000 O 1.90570000 .11305000 .11305000 O .11305000 1.90570000 .11305000 O .11305000 .11305000 1.90570000 Co 5.04687500 5.04687500 1.00937500 Co 8.07500000 8.07500000 4.03750000 Co 8.07500000 6.05625000 2.01875000 Co 6.05625000 8.07500000 2.01875000 Co 6.05625000 6.05625000 4.03750000 O 5.94320000 5.94320000 1.90570000 O 5.94320000 4.15055000 .11305000 O 4.15055000 5.94320000 .11305000 O 4.15055000 4.15055000 1.90570000 Co 4.03750000 .00000000 8.07500000 Co 2.01875000 .00000000 6.05625000 Co 5.04687500 1.00937500 5.04687500 Co 8.07500000 4.03750000 8.07500000 Co 8.07500000 2.01875000 6.05625000 Co 6.05625000 4.03750000 6.05625000 Co 6.05625000 2.01875000 8.07500000 O 5.94320000 1.90570000 5.94320000 O 5.94320000 .11305000 4.15055000 O 4.15055000 1.90570000 4.15055000 O 4.15055000 .11305000 5.94320000 Co 7.06562500 3.02812500 3.02812500 O 6.16930000 2.13180000 2.13180000 O 6.16930000 3.92445000 3.92445000 O 7.96195000 2.13180000 3.92445000 O 7.96195000 3.92445000 2.13180000 Co .00000000 8.07500000 4.03750000 Co .00000000 6.05625000 2.01875000 Co .00000000 4.03750000 8.07500000 Co .00000000 2.01875000 6.05625000 Co 1.00937500 5.04687500 5.04687500 Co 4.03750000 8.07500000 8.07500000 Co 4.03750000 6.05625000 6.05625000 Co 2.01875000 8.07500000 6.05625000 Co 2.01875000 6.05625000 8.07500000 O 1.90570000 5.94320000 5.94320000 O 1.90570000 4.15055000 4.15055000 O .11305000 5.94320000 4.15055000 O .11305000 4.15055000 5.94320000 Co 3.02812500 7.06562500 3.02812500 O 2.13180000 6.16930000 2.13180000 O 2.13180000 7.96195000 3.92445000 O 3.92445000 6.16930000 3.92445000 O 3.92445000 7.96195000 2.13180000 Co 3.02812500 3.02812500 7.06562500 O 2.13180000 2.13180000 6.16930000 O 2.13180000 3.92445000 7.96195000 O 3.92445000 2.13180000 7.96195000 O 3.92445000 3.92445000 6.16930000 Co 7.06562500 7.06562500 7.06562500 O 6.16930000 6.16930000 6.16930000 O 6.16930000 7.96195000 7.96195000 O 7.96195000 6.16930000 7.96195000 O 7.96195000 7.96195000 6.16930000 K_POINTS {automatic} 2 2 2 0 0 0 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090714/a7f4a4e8/attachment.htm