It is not correct to say that you get an error without explanation. The code says it stops while reading the CONTROL namelist Indeed the title variable in this namelist is a character variable and its value should therefore be delimited by quotes (the same as outdir and pseudo_dir)
Stefano de Gironcoli ? ? wrote: > Dear Dr. : > I have attached the input,output and the error files of the TiC in the > affix as following: > The output file of TiC: > *************************************************************** > .Program PWSCF v.2.1.3 starts ... > Today is 27Apr2005 at 21: 8:32 > Ultrasoft (Vanderbilt) Pseudopotentials > Current dimensions of program pwscf are: > ntypx =10 npk =40000 lmax = 3 > nchix = 6 ndmx = 2000 nbrx =14 nqfx = 8 > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from read_namelists : error # 136 > reading namelist control > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ... > ********************************************************************************* > The input file of TiC: > ************************************************************************************ > &CONTROL > title = TiC , > calculation = 'vc-relax' , > restart_mode = 'from_scratch' , > outdir = '/home/zul2/Tic-pwscf/' , > pseudo_dir = '/home/zul2/pwscf/fhi98PP/bin/Elements/Ham/' , > / > &SYSTEM > ibrav = 2, > A = 4 , > B = 4 , > C = 4 , > cosAB = 0 , > cosAC = 0 , > cosBC = 0 , > nat = 2, > ntyp = 2, > ecutwfc = 20 , > ecutrho = 60 , > nspin = 2 , > starting_magnetization(1) = 0, > starting_magnetization(2) = 0, > / > &ELECTRONS > electron_maxstep = 100, > / > &IONS > / > &CELL > / > ATOMIC_SPECIES > Ti 22.00000 22-Ti:h.ini > C 6.00000 06-C:h.ini > ATOMIC_POSITIONS crystal > Ti 0.000000000 0.000000000 0.000000000 > C 0.500000000 0.500000000 0.500000000 > K_POINTS gamma > ***********************************************************************************
