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<p>Dear Jiabao,</p>
<p>regarding the first error, it is self-explaining what happens
from the error-message that you get: You have to use LDA to
compute the Raman cross-section, GGA (PBE is a flavor of GGA) is
not implemented. You can find LDA-pseudos here:
<a class="moz-txt-link-freetext" href="http://theossrv1.epfl.ch/Main/Pseudopotentials">http://theossrv1.epfl.ch/Main/Pseudopotentials</a>, look for the "pz"
in the name.<br>
</p>
<p>For the second error, please consider the documentation of the
phonon-code:
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html#idm63">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html#idm63</a><br>
You can't set epsil to true in a metallic system. Analyze the
occupations in your system, and if you have a sufficient band-gap,
turn off the smearing for the SCF, and use this new calculation
for computing the dielectric constant. Also here, you're using PBE
for a Raman computation, you'd need to switch to LDA.<br>
</p>
<p>Best regards,</p>
<p> Leonid Kahle<br>
</p>
<br>
<div class="moz-cite-prefix">On 01/11/2018 07:48 AM, jibiaoli wrote:<br>
</div>
<blockquote type="cite"
cite="mid:tencent_3DE64566B4F7EB21E8111BD5BD9DFF1EA307@qq.com">
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charset=windows-1252">
<div>Dear All,</div>
<div><br>
</div>
<div>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? </div>
<div><br>
</div>
<div>Error message for ZnS</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
task # 4<br>
from phq_setup : error # 1<br>
third order derivatives not implemented with GGA<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div>Error message for ZnO</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
task # 0<br>
from phq_readin : error # 1<br>
no elec. field with metals<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div><br>
</div>
<div>Jibiao Li</div>
<div><br>
</div>
<div>Yangtze Normal University, China</div>
<div><br>
</div>
<div>phonon calculation for ZnS <br>
& inputph <br>
tr2_ph=1.0d-12, <br>
prefix='ZnS', <br>
outdir='./', <br>
amass(1)=32.066, <br>
amass(2)=65.409, <br>
epsil=.true., <br>
lraman=.true., <br>
trans=.true., <br>
fildyn='ZnS_IR.dynG', <br>
fildrho='ZnS_IR.drho', <br>
/ <br>
0.0 0.0 0.0 <br>
</div>
<div><br>
</div>
<div>&CONTROL <br>
calculation = 'scf',<br>
prefix = 'ZnS',<br>
restart_mode = 'from_scratch' , <br>
outdir = './' , <br>
pseudo_dir = "/home/bmllzr/codes/pseudo/",<br>
etot_conv_thr = 1.0d-5 , <br>
forc_conv_thr = 1.0d-4 , <br>
tstress = .true. , <br>
tprnfor = .true. , <br>
nstep = 100 , <br>
/ <br>
&SYSTEM <br>
ibrav = 4, <br>
celldm(1) = 7.1928551712, <br>
celldm(3) = 1.6400783135,<br>
nat=4,<br>
ntyp=2,<br>
ecutwfc=80,<br>
/<br>
&ELECTRONS <br>
conv_thr = 1.D-12, <br>
/ <br>
ATOMIC_SPECIES <br>
S 32.066 S.pbe-hgh.UPF <br>
Zn 65.409 Zn.pbe-d-hgh.UPF <br>
ATOMIC_POSITIONS crystal <br>
S 0.333333333 0.666666667 0.374653315 <br>
S -0.333333333 -0.666666667 0.874653315 <br>
Zn 0.333333333 0.666666667 0.000346685 <br>
Zn -0.333333333 -0.666666667 0.500346685 <br>
K_POINTS automatic <br>
6 6 6 0 0 0 </div>
<div>________________________________________________________________________________________</div>
<div>Normal modes for Wurtzite<br>
&inputph<br>
tr2_ph=1.0d-14,<br>
prefix='ZNO',<br>
outdir='./', <br>
amass(1)=65.409,<br>
amass(2)=15.999,<br>
epsil=.true.,<br>
lraman=.true.<br>
trans=.true.,<br>
asr=.true.<br>
fildyn='dmat.zno'<br>
/<br>
0.0 0.0 0.0</div>
<div><br>
</div>
<div>&CONTROL<br>
calculation = "scf",<br>
prefix = "ZNO",<br>
pseudo_dir = "/home/bmllzr/codes/pseudo/",<br>
outdir = "./",<br>
/<br>
&SYSTEM<br>
ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2,<br>
occupations='smearing', smearing='marzari-vanderbilt',
degauss=0.02,<br>
ecutwfc =80.0, !better 140<br>
/<br>
&ELECTRONS<br>
mixing_mode='plain'<br>
mixing_beta = 0.5,<br>
startingwfc='random',<br>
conv_thr = 1.0d-8<br>
/<br>
CELL_PARAMETERS alat<br>
1.55820896 0.00000000 0.00000000<br>
0.00000000 0.86602540 -0.50000000<br>
0.00000000 0.00000000 1.00000000<br>
ATOMIC_SPECIES<br>
Zn 65.409 Zn.pbe-d-hgh.UPF<br>
O 15.999 O.pbe-hgh.UPF<br>
ATOMIC_POSITIONS (alat)<br>
Zn 2.010975287 0.487933254 -0.051360548<br>
Zn 1.234717421 0.199473387 0.448322227<br>
O 1.051679030 0.488287222 -0.051814333<br>
O 1.830251369 0.199830262 0.448810714<br>
K_POINTS (automatic)<br>
2 2 2 0 0 0<br>
</div>
<div><br>
<br>
</div>
<br>
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