Dear all I want to calculate nmr for a system with C, H, and O. however, the scf calculation stops after printing out 'Starting wfc are 476 atomic wfcs' and gives no other information. Can anybody helps me to find the reason? thanks in advance here is my input
&CONTROL calculation = 'scf' restart_mode = 'from_scratch' pseudo_dir = './' outdir = './tmp/' prefix = 'CO-H2' tstress = .true. tprnfor = .true. / &SYSTEM ibrav = 0 celldm(1) = 10.48798 nat = 64 ntyp = 3 ecutwfc = 80 nosym = .true. / &ELECTRONS electron_maxstep = 200 , conv_thr = 1.0D-14 , diagonalization = 'david' , mixing_mode = 'plain' , mixing_beta = 0.5 , / CELL_PARAMETERS (alat) 10.6547946580331452 -0.3386747311868569 -0.8431839165750273 -0.2754790174056955 7.1293586592222820 1.0328186243668096 -0.5406487721765952 0.9619654160915231 8.4384100722057909 ATOMIC_SPECIES O 15.9994 O.pbe-tm-new-gipaw.UPF C 12.01017 C.pbe-tm-new-gipaw.UPF H 1.00794 H.pbe-tm-new-gipaw.UPF ATOMIC_POSITIONS (crystal) ............... Xue -- Ms. Xue Yong(??) Department of Physics and Engineering Physics University of Saskatchewan 116 Science Place Saskatoon, SK S7N 5E2 Canada Tel: +1 306 261 2369 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130624/4f748c5d/attachment.html