[QE-users] Error in routine phq_readin
Mauro Sgroi
maurofrancesco.sgroi at gmail.com
Mon May 10 22:48:24 CEST 2021
Dear QE users,
I'm trying to calculate the Raman response of the cubic Li2TiS3 material.
I'm using LDA, NC pseudopotentials and the tetrahedra method.
When I run ph.x I get the error message:
Error in routine phq_readin (1):
no elec. field with metals
even if I'm not using a smearing and I set epsil=.false.
Below are my input files.
Could please give me advice?
Thank you and best regards,
Mauro Sgroi
Centro Ricerche FIAT
Italy
Normal modes for LTS
&inputph
prefix='LTS'
outdir='/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'
fildyn='dmat.lts'
amass(1)=6.941
amass(2)=47.867
amass(3)=32.06
tr2_ph=1.0d-14
epsil=.false.
lraman=.true.
trans=.true.
asr=.true.
/
0.0 0.0 0.0
&CONTROL
title = 'Li2TiS3'
pseudo_dir =
'/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO/ONCV'
prefix = 'LTS'
outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'
calculation = 'scf'
disk_io = 'default'
/
&SYSTEM
ibrav = 0
A = 10.736
nat = 54
ntyp = 3
ecutwfc = 100
ecutrho = 400
occupations = 'tetrahedra_opt'
input_dft = 'LDA'
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.0D-9
startingpot = 'atomic'
startingwfc = 'atomic'
mixing_mode = 'plain'
mixing_beta = 0.1
diagonalization = 'david'
diago_david_ndim = 4
/
ATOMIC_SPECIES
Li 6.941 Li_ONCV_PBE-1.2.upf
Ti 47.867 Ti_ONCV_PBE-1.2.upf
S 32.06 S_ONCV_PBE-1.2.upf
K_POINTS {automatic}
5 5 5 1 1 1
CELL_PARAMETERS {alat}
0.000000 0.707107 0.707107
0.707107 0.000000 0.707107
0.707107 0.707107 0.000000
ATOMIC_POSITIONS {CRYSTAL}
S 0.1593887455 0.1593887455 0.1593887455
S 0.8333333130 0.8333333130 0.8333333130
S 0.1714035391 0.1714035391 0.4952631329
S 0.8333333130 0.8333333130 0.4946417274
S 0.1714035391 0.4952631329 0.1714035391
S 0.8333333130 0.4946417274 0.8333333130
S 0.4952631329 0.1714035391 0.1714035391
S 0.4946417274 0.8333333130 0.8333333130
S 0.1720249296 0.8333333130 0.8333333130
S 0.4952631329 0.1714035391 0.4952631329
S 0.1720249296 0.8333333130 0.4946417274
S 0.4952631329 0.4952631329 0.1714035391
S 0.1720249296 0.4946417274 0.8333333130
S 0.8551670924 0.1593887455 0.1593887455
S 0.8333333130 0.1720249296 0.8333333130
S 0.1714035391 0.4952631329 0.4952631329
S 0.8333333130 0.1720249296 0.4946417274
S 0.1593887455 0.8551670924 0.1593887455
S 0.4946417274 0.1720249296 0.8333333130
S 0.8333333130 0.8333333130 0.1720249296
S 0.1593887455 0.1593887455 0.8551670924
S 0.8333333130 0.4946417274 0.1720249296
S 0.4946417274 0.8333333130 0.1720249296
S 0.5072779265 0.5072779265 0.8114995336
S 0.8114995336 0.5072779265 0.5072779265
S 0.5072779265 0.8114995336 0.5072779265
S 0.5072779265 0.5072779265 0.5072779265
Ti -0.0050323800 -0.0050323800 -0.0050323800
Ti 0.3484304831 -0.0050323800 -0.0050323800
Ti -0.0050323800 0.3484304831 -0.0050323800
Ti -0.0050323800 -0.0050323800 0.3484304831
Ti 0.6716990670 0.6716990670 0.3182362029
Ti 0.3182362029 0.6716990670 0.6716990670
Ti 0.6716990670 0.3182362029 0.6716990670
Ti 0.6716990670 0.6716990670 0.6716990670
Ti 0.3333333430 0.3333333430 0.3333333430
Li 0.3333333430 0.3333333430 0.6458068818
Li 0.6458068818 0.3333333430 0.3333333430
Li 0.3333333430 0.6458068818 0.3333333430
Li 0.0208598052 0.6458068818 0.3333333430
Li 0.0208598052 0.3333333430 0.3333333430
Li 0.0208598052 0.3333333430 0.6458068818
Li 0.6458068818 0.0208598052 0.3333333430
Li 0.3333333430 0.0208598052 0.6458068818
Li 0.3333333430 0.0208598052 0.3333333430
Li 0.3333333430 0.3333333430 0.0208598052
Li 0.3333333430 0.6458068818 0.0208598052
Li 0.6458068818 0.3333333430 0.0208598052
Li 0.6721036660 -0.0054369790 -0.0054369790
Li -0.0054369790 0.6721036660 -0.0054369790
Li -0.0054369790 -0.0054369790 0.6721036660
Li 0.6721036660 -0.0054369790 0.6721036660
Li 0.6721036660 0.6721036660 -0.0054369790
Li -0.0054369790 0.6721036660 0.6721036660
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