Hi, Please be polite and sign your message with your name and affiliation.
I see one problem that you have ntyp=2 when it should be 3 since you have 3 things in ATOMIC_SPECIES. Mike Sullivan Institute of High Performance Computing, Singapore michael at ihpc.a-star.edu.sg http://www.sullivan.sg/ On 02-Oct-2011, at 7:08 PM, ambesh dixit wrote: > Dear all, > > I tried to compile bulk CuO SCF calculation using following input file, > which i built......... > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' , > pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' , > prefix = 'CuO' , > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM > ibrav = 12, > celldm(1) = 5.137, > celldm(2) = 0.91356823, > celldm(3) = 0.66731555, > celldm(4) = -0.165839393, > nat = 8, > ntyp = 2, > ecutwfc = 35 , > ecutrho = 240.0 , > nbnd = 50, > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'gaussian' , > nspin = 2 , > starting_magnetization(1) = 0.50, > starting_magnetization(2) = -0.50, > > / > &ELECTRONS > conv_thr = 1.0d-6 , > mixing_mode = 'plain' , > mixing_beta = 0.3 , > mixing_fixed_ns = 0, > / > ATOMIC_SPECIES > Cu1 63.546 Cu.pbe-paw_kj.UPF > Cu2 63.546 Cu.pbe-paw_kj.UPF > O1 15.99940 O.pbe-rrkjus.UPF > > ATOMIC_POSITIONS crystal > Cu1 0.250000000 0.250000000 0.000000000 > Cu2 0.750000000 0.750000000 0.000000000 > Cu2 0.750000000 0.250000000 0.500000000 > Cu1 0.250000000 0.750000000 0.500000000 > O1 0.000000000 0.419999987 0.250000000 > O1 0.000000000 0.580000043 0.750000000 > O1 0.500000000 0.919999957 0.250000000 > O1 0.500000000 0.080000013 0.750000000 > > K_POINTS automatic > 4 4 4 0 0 0 > > After running pw.x i got following error............ > > Warning: card O1 15.9994 O.PBE-RRKJUS.UPF ignored > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from read_cards : error # 5 > species O1 in ATOMIC_POSITIONS is nonexistent > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > I dont understand why, evenwhen i visualize using VESTA or xcrysden, there is > no problem in getting right monoclinic structure. Kindly suggest where is > problem. > > > > Thanks > > > <ATT00001..c> "1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR's 20 Years of Science, Technology and Research in Singapore." IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
