[QE-users] Error in routine latgen (13): wrong celldm(3)
Mauro Sgroi
maurofrancesco.sgroi at gmail.com
Sat May 16 22:22:47 CEST 2020
Dear Quantum Espresso users,
my name is Mauro Sgroi. I work at Centro Ricerche FIAT in Torino.
I'm trying to calculate the Raman frequencies for Li2TiS3 with the
monoclinic structure.
The SCF calculation and the phonon calculations run smoothly but when I try
to use dynmat I get the error message "Error in routine latgen (13): wrong
celldm(3)"
Checking the output of ph.x I found that the celldm parameters are changed
with respect to the initial scf calculation (and also the number of atoms
in the cell pass from 24 to 30).
Could you please help me to solve this problem?
Below I'm attaching the input of pw.x, ph.x and the initial output of ph.x.
Thanks a lot in advance and best regards,
Mauro Sgroi.
SCF
&CONTROL
title = 'Li2TiS3_monoclinic'
pseudo_dir =
'/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO'
prefix = 'LTS_mono'
outdir =
'/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS_mono_low_kpt_cell'
calculation = 'scf'
verbosity = 'high'
/
&SYSTEM
space_group = 15
uniqueb = .true.
celldm(1) = 11.552652
celldm(2) = 1.73103
celldm(3) = 1.952171
celldm(5) = -0.172475
nat = 8
ntyp = 8
ecutwfc = 52
ecutrho = 575
nbnd = 120
occupations = 'smearing'
degauss = 0.005
smearing = 'cold'
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.0D-12
/
ATOMIC_SPECIES
Li1 6.941 Li.pbe-sl-kjpaw_psl.1.0.0.UPF
Li2 6.941 Li.pbe-sl-kjpaw_psl.1.0.0.UPF
Li3 6.941 Li.pbe-sl-kjpaw_psl.1.0.0.UPF
Ti1 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
Ti2 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
S1 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF
S2 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF
S3 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal_sg}
Li1 0.3368954 0.8267566 0.9998022
Li2 0.4164759 0.4164759 0.2500000
Li3 0.5000000 0.0000000 0.5000000
Ti1 0.0836168 0.0836168 0.2500000
Ti2 0.7514196 0.7514196 0.2500000
S1 0.1929125 0.9744265 0.6332331
S2 0.3771191 0.1029193 0.1331970
S3 0.4557540 0.7282681 0.3676504
K_POINTS automatic
6 3 3 0 0 0
PHonon
Normal modes for LTS
&inputph
prefix='LTS_mono'
outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS_mono_low_kpt_cell'
tr2_ph=1.0d-14
amass(1)=6.941
amass(2)=6.941
amass(3)=6.941
amass(4)=47.867
amass(5)=47.867
amass(6)=32.06
amass(7)=32.06
amass(8)=32.06
epsil=.false.
!lraman=.true.
trans=.true.
asr=.true.
fildyn='dmat.lts'
/
0.0 0.0 0.0
Part of Phonon output
bravais-lattice index = 13
lattice parameter (alat) = 11.5527 a.u.
unit-cell volume = 2566.1373 (a.u.)^3
number of atoms/cell = 30
number of atomic types = 8
kinetic-energy cut-off = 52.0000 Ry
charge density cut-off = 575.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 11.55265 celldm(2)= 0.99956 celldm(3)= 0.00000
celldm(4)= -0.50022 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.5000 0.8655 0.0000 )
a(2) = ( -0.5000 0.8655 0.0000 )
a(3) = ( -0.3367 0.0000 1.9229 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.5777 0.1751 )
b(2) = ( -1.0000 0.5777 -0.1751 )
b(3) = ( 0.0000 -0.0000 0.5200 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Li1 6.9410 tau( 1) = ( -0.49974 0.56563
1.92254 )
2 Li1 6.9410 tau( 2) = ( -0.00531 0.56563
0.96184 )
3 Li1 6.9410 tau( 3) = ( 0.16304 1.16540
0.00038 )
4 Li1 6.9410 tau( 4) = ( -0.33139 1.16540
0.96108 )
5 Li2 6.9410 tau( 5) = ( 0.33230 0.72093
0.48073 )
6 Li2 6.9410 tau( 6) = ( -0.50065 0.72093
0.48073 )
7 Li2 6.9410 tau( 7) = ( -0.16900 0.14458
1.44219 )
8 Li2 6.9410 tau( 8) = ( -0.33605 0.14458
1.44219 )
9 Li3 6.9410 tau( 9) = ( -0.16835 0.86552
0.96146 )
10 Li3 6.9410 tau( 10) = ( 0.00000 0.86552
0.00000 )
11 Ti1 47.8670 tau( 11) = ( -0.00056 0.14474
0.48073 )
12 Ti1 47.8670 tau( 12) = ( -0.16779 0.14474
0.48073 )
13 Ti1 47.8670 tau( 13) = ( 0.16386 0.72077
1.44219 )
14 Ti1 47.8670 tau( 14) = ( -0.66891 0.72077
1.44219 )
15 Ti2 47.8670 tau( 15) = ( 0.16724 0.43521
0.48073 )
16 Ti2 47.8670 tau( 16) = ( -0.33559 0.43521
0.48073 )
17 Ti2 47.8670 tau( 17) = ( -0.00395 0.43030
1.44219 )
18 Ti2 47.8670 tau( 18) = ( -0.50111 0.43030
1.44219 )
19 S1 32.0600 tau( 19) = ( -0.52030 0.82125
1.21765 )
20 S1 32.0600 tau( 20) = ( 0.01525 0.82125
1.66672 )
21 S1 32.0600 tau( 21) = ( 0.18360 0.90978
0.70526 )
22 S1 32.0600 tau( 22) = ( -0.35195 0.90978
0.25620 )
23 S2 32.0600 tau( 23) = ( -0.16773 1.04367
0.25613 )
24 S2 32.0600 tau( 24) = ( -0.00062 1.04367
0.70533 )
25 S2 32.0600 tau( 25) = ( -0.16897 0.68736
1.66679 )
26 S2 32.0600 tau( 26) = ( -0.33608 0.68736
1.21758 )
27 S3 32.0600 tau( 27) = ( -0.16803 0.39514
0.70696 )
28 S3 32.0600 tau( 28) = ( -0.00032 0.39514
0.25450 )
29 S3 32.0600 tau( 29) = ( -0.16867 1.33589
1.21595 )
30 S3 32.0600 tau( 30) = ( -0.33638 1.33589
1.66842 )
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