I want to calculate DOS of Si-doped graphite. But I get error
Error in routine read_cards (5):
wrong number of columns in ATOMIC_POSITIONS
when my input file is like this.
&CONTROL
calculation = 'relax'
forc_conv_thr = 0.001
pseudo_dir = '.'
disk_io = 'none'
/
&SYSTEM
celldm(1) = 4.65250574
celldm(3) = 2.379526227
ibrav = 4
nat = 5
ntyp = 2
ecutwfc = 30.0
ecutrho = 300.0
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.01
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
C 12.011 C.pz-vbc.UPF
Si 28.086 Si.pz-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (crystal)
C 0.000001070 -0.000001070 0.250000000
Si -0.000010839 0.000010839 0.750000000
C 0.333334605 0.666665395 0.250000000
C 0.666664381 0.333335619 0.250000000
K_POINTS (automatic)
6 6 2 0 0 0
Error does not occur when I write the ATOMIC_POSITIONS as below.
ATOMIC_POSITIONS (crystal)
C 0.000001070 -0.000001070 0.250000000
C -0.000010839 0.000010839 0.750000000
C 0.333334605 0.666665395 0.250000000
Si 0.333340784 0.666659216 0.750000000
C 0.666664381 0.333335619 0.250000000
Chat gpt told me to do this way. But it is not doping, right? How can I solve this problem?