Dear All,
I am new to Raman calcualtions and need your help. By using NCPP available
online, I try to calculate Raman spectra for ZnS, but the following error
appeared. Is it possible to modify the input to get the Raman spectra? How?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 4
from phq_setup : error # 1
third order derivatives not implemented with GGA
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Jibiao Li
Yangtze Normal University, China
phonon calculation for ZnS
& inputph
tr2_ph=1.0d-12,
prefix='ZnS',
outdir='./',
amass(1)=32.066,
amass(2)=65.409,
epsil=.true.,
lraman=.true.,
trans=.true.,
fildyn='ZnS_IR.dynG',
fildrho='ZnS_IR.drho',
/
0.0 0.0 0.0
&CONTROL
calculation = 'scf',
prefix = 'ZnS',
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = "/home/bmllzr/codes/pseudo/",
etot_conv_thr = 1.0d-5 ,
forc_conv_thr = 1.0d-4 ,
tstress = .true. ,
tprnfor = .true. ,
nstep = 100 ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 7.1928551712,
celldm(3) = 1.6400783135,
nat=4,
ntyp=2,
ecutwfc=80,
/
&ELECTRONS
conv_thr = 1.D-12,
/
ATOMIC_SPECIES
S 32.066 S.pbe-hgh.UPF
Zn 65.409 Zn.pbe-d-hgh.UPF
ATOMIC_POSITIONS crystal
S 0.333333333 0.666666667 0.374653315
S -0.333333333 -0.666666667 0.874653315
Zn 0.333333333 0.666666667 0.000346685
Zn -0.333333333 -0.666666667 0.500346685
K_POINTS automatic
6 6 6 0 0 0_______________________________________________
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