[Pw_forum] Error from Raman calculation by QE 6.1

[jibiaoli]

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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