hi,<br>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.<br>
<br>with regards,<br>Sumit<br><br><br>&control<br> calculation='scf',<br> restart_mode='from_scratch',<br> prefix='co3o4'<br> pseudo_dir = '/home/physics/pseudo/',<br> outdir='/home/physics/work/project/temp'<br>
/<br> &system<br> ibrav = 2, celldm(1) =15.285, nat=71, ntyp= 2,<br> ecutwfc = 40.0,ecutrho=200,<br> occupations='smearing', smearing = "methfessel-paxton",degauss=0.05, nspin=2,<br><br>
/<br> &electrons<br> mixing_beta = 0.50<br> conv_thr = 1.0e-6<br><br>/<br> &ions<br> /<br><br>ATOMIC_SPECIES<br> Co 58.933 Co.pbe-nd-rrkjus.UPF<br> O 15.9994 O.pbe-van_ak.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>
Co 4.03750000 .00000000 .00000000<br>Co 8.07500000 4.03750000 .00000000<br>Co 6.05625000 2.01875000 .00000000<br>Co 8.07500000 .00000000 4.03750000<br>Co 6.05625000 .00000000 2.01875000<br>
Co .00000000 4.03750000 .00000000<br>Co 4.03750000 8.07500000 .00000000<br>Co 2.01875000 6.05625000 .00000000<br>Co .00000000 .00000000 4.03750000<br>Co 1.00937500 1.00937500 1.00937500<br>
Co 4.03750000 4.03750000 4.03750000<br>Co 4.03750000 2.01875000 2.01875000<br>Co 2.01875000 4.03750000 2.01875000<br>Co 2.01875000 2.01875000 4.03750000<br>O 1.90570000 1.90570000 1.90570000<br>
O 1.90570000 .11305000 .11305000<br>O .11305000 1.90570000 .11305000<br>O .11305000 .11305000 1.90570000<br>Co 5.04687500 5.04687500 1.00937500<br>Co 8.07500000 8.07500000 4.03750000<br>
Co 8.07500000 6.05625000 2.01875000<br>Co 6.05625000 8.07500000 2.01875000<br>Co 6.05625000 6.05625000 4.03750000<br>O 5.94320000 5.94320000 1.90570000<br>O 5.94320000 4.15055000 .11305000<br>
O 4.15055000 5.94320000 .11305000<br>O 4.15055000 4.15055000 1.90570000<br>Co 4.03750000 .00000000 8.07500000<br>Co 2.01875000 .00000000 6.05625000<br>Co 5.04687500 1.00937500 5.04687500<br>
Co 8.07500000 4.03750000 8.07500000<br>Co 8.07500000 2.01875000 6.05625000<br>Co 6.05625000 4.03750000 6.05625000<br>Co 6.05625000 2.01875000 8.07500000<br>O 5.94320000 1.90570000 5.94320000<br>
O 5.94320000 .11305000 4.15055000<br>O 4.15055000 1.90570000 4.15055000<br>O 4.15055000 .11305000 5.94320000<br>Co 7.06562500 3.02812500 3.02812500<br>O 6.16930000 2.13180000 2.13180000<br>
O 6.16930000 3.92445000 3.92445000<br>O 7.96195000 2.13180000 3.92445000<br>O 7.96195000 3.92445000 2.13180000<br>Co .00000000 8.07500000 4.03750000<br>Co .00000000 6.05625000 2.01875000<br>
Co .00000000 4.03750000 8.07500000<br>Co .00000000 2.01875000 6.05625000<br>Co 1.00937500 5.04687500 5.04687500<br>Co 4.03750000 8.07500000 8.07500000<br>Co 4.03750000 6.05625000 6.05625000<br>
Co 2.01875000 8.07500000 6.05625000<br>Co 2.01875000 6.05625000 8.07500000<br>O 1.90570000 5.94320000 5.94320000<br>O 1.90570000 4.15055000 4.15055000<br>O .11305000 5.94320000 4.15055000<br>
O .11305000 4.15055000 5.94320000<br>Co 3.02812500 7.06562500 3.02812500<br>O 2.13180000 6.16930000 2.13180000<br>O 2.13180000 7.96195000 3.92445000<br>O 3.92445000 6.16930000 3.92445000<br>
O 3.92445000 7.96195000 2.13180000<br>Co 3.02812500 3.02812500 7.06562500<br>O 2.13180000 2.13180000 6.16930000<br>O 2.13180000 3.92445000 7.96195000<br>O 3.92445000 2.13180000 7.96195000<br>
O 3.92445000 3.92445000 6.16930000<br>Co 7.06562500 7.06562500 7.06562500<br>O 6.16930000 6.16930000 6.16930000<br>O 6.16930000 7.96195000 7.96195000<br>O 7.96195000 6.16930000 7.96195000<br>
O 7.96195000 7.96195000 6.16930000<br><br>K_POINTS {automatic}<br> 2 2 2 0 0 0<br><br>