[Pw_forum] Different Errors of Raman calculations for ZnO and ZnS

[jibiaoli]

Dear All,


I am using NCPP available online to calculate Raman spectra for ZnS and ZnO, but the two different errors  appeared respectively for the two crystals. Are they highly dependent on crystal structure? How should I modify the inputs and make them working ? Can anyone provide me a working example for Raman spectra?  


Error message for ZnS
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         4
     from phq_setup : error #         1
     third order derivatives not implemented with GGA
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Error message for ZnO
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from phq_readin : error #         1
     no elec. field with metals
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



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 
________________________________________________________________________________________
Normal modes for Wurtzite
 &inputph
  tr2_ph=1.0d-14,
  prefix='ZNO',
  outdir='./',   
  amass(1)=65.409,
  amass(2)=15.999,
  epsil=.true.,
  lraman=.true.
  trans=.true.,
  asr=.true.
  fildyn='dmat.zno'
 /
 0.0 0.0 0.0


&CONTROL
  calculation  = "scf",
  prefix       = "ZNO",
  pseudo_dir   = "/home/bmllzr/codes/pseudo/",
  outdir       = "./",
/
&SYSTEM
  ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2,
  occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02,
  ecutwfc =80.0, !better 140
/
&ELECTRONS
  mixing_mode='plain'
  mixing_beta = 0.5,
  startingwfc='random',
  conv_thr =  1.0d-8
/
CELL_PARAMETERS alat
  1.55820896     0.00000000     0.00000000
  0.00000000     0.86602540     -0.50000000
  0.00000000     0.00000000     1.00000000
ATOMIC_SPECIES
  Zn 65.409  Zn.pbe-d-hgh.UPF
  O  15.999  O.pbe-hgh.UPF
ATOMIC_POSITIONS (alat)
Zn       2.010975287   0.487933254  -0.051360548
Zn       1.234717421   0.199473387   0.448322227
O        1.051679030   0.488287222  -0.051814333
O        1.830251369   0.199830262   0.448810714
K_POINTS (automatic)
2 2 2 0 0 0
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