Dear members, I got a little problem on "vc-relax" issue.This is part of input file below:
&CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = '/home/max/espresso-3.0/tmp/' , pseudo_dir = '/home/max/espresso-3.0/pseudo/' , prefix = 'sc0.001' , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 0, celldm(1) =6.62, nat = 4, ntyp = 2, ecutwfc = 64.0, occupations='smearing', smearing='gaussian',degauss=0.01 / &ELECTRONS conv_thr = 1.0d-8 , mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'cg' , / &CELL cell_dynamics = "damp-w", / &IONS pot_extrapolation = "second_order", wfc_extrapolation = "second_order", / CELL_PARAMETERS {hexagonal} 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 1.609000000 But output file showed that: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 reading namelist cell %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% So what I missing setup (necessary) in namelist cell ?(I had try several settings but got the same error message above) max ___________________________________________________ ??????? ? ???????????????? http://messenger.yahoo.com.tw/