[Pw_forum] Fractional translations in magnetic system
Paolo Giannozzi
paolo.giannozzi at uniud.it
Sun Feb 22 17:45:54 CET 2015
On Sun, 2015-02-22 at 13:57 +0300, MKondrin wrote:
> to make QE properly find all (24) symmetry operations
> I had to set parameters nr1=100,nr2=100,nr3=100.
I cannot reproduce your claim with your input
Paolo
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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&control
calculation = 'vc-relax',
restart_mode='from_scratch',
prefix='FeS2',
etot_conv_thr=5d-4,
forc_conv_thr=5d-3,
tstress = .true.,
tprnfor = .true.,
pseudo_dir = './',
outdir='./tmp',
verbosity='high'
/
&system
ibrav= 1, celldm(1) =10.21, nat= 12, ntyp= 2,
ecutwfc =70,
ecutrho=600.0,
occupations='smearing',
!lspinorb=.true.,
!noncolin=.true.,
starting_magnetization(1)=0.5
smearing='methfessel-paxton', degauss=0.02
!nr1=100, nr2=100, nr3=100
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-4
/
&ions
upscale=50.0
/
&cell
/
ATOMIC_SPECIES
# Fe 55.845 Fe.rel-pbe-spn-kjpaw_psl.0.2.1.UPF
# S 32.066 S.rel-pbe-n-kjpaw_psl.0.1.UPF
Fe 55.845 Fe.pw-mt_fhi.UPF
S 32.066 S.pw-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
Fe 0.5 0.5 0.0
Fe 0.5 0.0 0.5
Fe 0.0 0.5 0.5
S 0.389 0.389 0.389
S 0.889 0.111 0.611
S 0.611 0.889 0.111
S 0.111 0.611 0.889
S 0.611 0.611 0.611
S 0.111 0.889 0.389
S 0.389 0.111 0.889
S 0.889 0.389 0.111
K_POINTS {automatic}
5 5 5 0 0 0
-------------- next part --------------
Program PWSCF v.5.1.1 (svn rev. 11403) starts on 22Feb2015 at 17:28:33
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Reading input from boh.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Fe.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized
file S.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized
Message from routine setup:
no reason to have ecutrho>4*ecutwfc
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 4957 2321 641 263859 84247 12197
bravais-lattice index = 1
lattice parameter (alat) = 10.2100 a.u.
unit-cell volume = 1064.3323 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 80.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 600.0000 Ry
convergence threshold = 1.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA-PW ( 1 4 0 0 0 0)
nstep = 50
celldm(1)= 10.210000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
./Fe.pw-mt_fhi.UPF
MD5 check sum: 40ee815aaab4acb926847c27009285e2
Pseudo is Norm-conserving, Zval = 8.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.1
Using radial grid of 521 points, 3 beta functions with:
l(1) = 0
l(2) = 2
l(3) = 3
PseudoPot. # 2 for S read from file:
./S.pw-mt_fhi.UPF
MD5 check sum: d54d28406084323b3c894f38c8f5e215
Pseudo is Norm-conserving, Zval = 6.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.1
Using radial grid of 501 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Fe 8.00 55.84500 Fe( 1.00)
S 6.00 32.06600 S( 1.00)
24 Sym. Ops., with inversion, found (18 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 7 120 deg rotation - cart. axis [1,1,-1]
cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 8 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 -1 0 ) ( -0.5000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
isym = 9 120 deg rotation - cart. axis [1,1,1]
cryst. s( 9) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
( 1 0 0 ) ( 0.0000000 )
cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
( -1 0 0 ) ( -0.5000000 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
( -1 0 0 ) ( 0.5000000 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(17) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 -1 0 ) ( -0.5000000 )
cart. s(18) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 0 1 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 1 0 ) ( 0.0000000 )
cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
cart. s(20) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 21 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(21) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
( -1 0 0 ) ( 0.0000000 )
cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
cart. s(23) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
( 1 0 0 ) ( -0.5000000 )
cart. s(24) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
point group T_h (m-3)
there are 8 classes
the character table:
E 3C2 4C3 4C3' i 3s_h 4S6^5 4S6
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
E_g 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50
E_g* 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50
T_g 3.00 -1.00 0.00 0.00 3.00 -1.00 0.00 0.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
E_u 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50
E_u* 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50
T_u 3.00 -1.00 0.00 0.00 -3.00 1.00 0.00 0.00
imaginary part
A_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
E_g 0.00 0.00 0.87 -0.87 0.00 0.00 0.87 -0.87
E_g* 0.00 0.00 -0.87 0.87 0.00 0.00 -0.87 0.87
T_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
A_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
E_u 0.00 0.00 0.87 -0.87 0.00 0.00 -0.87 0.87
E_u* 0.00 0.00 -0.87 0.87 0.00 0.00 0.87 -0.87
T_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
3C2 2 3 4
4C3 9 12 10 11
4C3' 5 7 8 6
i 13
3s_h 14 15 16
4S6^5 21 24 22 23
4S6 17 19 20 18
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 Fe tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Fe tau( 4) = ( 0.0000000 0.5000000 0.5000000 )
5 S tau( 5) = ( 0.3890000 0.3890000 0.3890000 )
6 S tau( 6) = ( 0.8890000 0.1110000 0.6110000 )
7 S tau( 7) = ( 0.6110000 0.8890000 0.1110000 )
8 S tau( 8) = ( 0.1110000 0.6110000 0.8890000 )
9 S tau( 9) = ( 0.6110000 0.6110000 0.6110000 )
10 S tau( 10) = ( 0.1110000 0.8890000 0.3890000 )
11 S tau( 11) = ( 0.3890000 0.1110000 0.8890000 )
12 S tau( 12) = ( 0.8890000 0.3890000 0.1110000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 Fe tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Fe tau( 4) = ( 0.0000000 0.5000000 0.5000000 )
5 S tau( 5) = ( 0.3890000 0.3890000 0.3890000 )
6 S tau( 6) = ( 0.8890000 0.1110000 0.6110000 )
7 S tau( 7) = ( 0.6110000 0.8890000 0.1110000 )
8 S tau( 8) = ( 0.1110000 0.6110000 0.8890000 )
9 S tau( 9) = ( 0.6110000 0.6110000 0.6110000 )
10 S tau( 10) = ( 0.1110000 0.8890000 0.3890000 )
11 S tau( 11) = ( 0.3890000 0.1110000 0.8890000 )
12 S tau( 12) = ( 0.8890000 0.3890000 0.1110000 )
number of k points= 11 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0960000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0960000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.1920000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.1920000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.1280000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.3840000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.3840000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.1280000
k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.1920000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0960000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0960000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.1920000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.1920000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.1280000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.3840000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.3840000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.1280000
k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.1920000
Dense grid: 263859 G-vectors FFT dimensions: ( 80, 80, 80)
Smooth grid: 84247 G-vectors FFT dimensions: ( 60, 60, 60)
-------------- next part --------------
Program PWSCF v.5.1.1 (svn rev. 11403) starts on 22Feb2015 at 17:21:21
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Reading input from boh.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Fe.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized
file S.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2321 2321 641 84247 84247 12197
bravais-lattice index = 1
lattice parameter (alat) = 10.2100 a.u.
unit-cell volume = 1064.3323 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 80.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 280.0000 Ry
convergence threshold = 1.0E-04
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA-PW ( 1 4 0 0 0 0)
nstep = 50
celldm(1)= 10.210000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Fe read from file:
./Fe.pw-mt_fhi.UPF
MD5 check sum: 40ee815aaab4acb926847c27009285e2
Pseudo is Norm-conserving, Zval = 8.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.1
Using radial grid of 521 points, 3 beta functions with:
l(1) = 0
l(2) = 2
l(3) = 3
PseudoPot. # 2 for S read from file:
./S.pw-mt_fhi.UPF
MD5 check sum: d54d28406084323b3c894f38c8f5e215
Pseudo is Norm-conserving, Zval = 6.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.1
Using radial grid of 501 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Fe 8.00 55.84500 Fe( 1.00)
S 6.00 32.06600 S( 1.00)
24 Sym. Ops., with inversion, found (18 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 7 120 deg rotation - cart. axis [1,1,-1]
cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 8 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 -1 0 ) ( -0.5000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
isym = 9 120 deg rotation - cart. axis [1,1,1]
cryst. s( 9) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
( 1 0 0 ) ( 0.0000000 )
cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
( -1 0 0 ) ( -0.5000000 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
( -1 0 0 ) ( 0.5000000 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(17) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 -1 0 ) ( -0.5000000 )
cart. s(18) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 0 1 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 1 0 ) ( 0.0000000 )
cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
cart. s(20) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
isym = 21 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(21) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
( -1 0 0 ) ( 0.0000000 )
cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
cart. s(23) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
( 1 0 0 ) ( -0.5000000 )
cart. s(24) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
point group T_h (m-3)
there are 8 classes
the character table:
E 3C2 4C3 4C3' i 3s_h 4S6^5 4S6
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
E_g 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50
E_g* 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50
T_g 3.00 -1.00 0.00 0.00 3.00 -1.00 0.00 0.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
E_u 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50
E_u* 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50
T_u 3.00 -1.00 0.00 0.00 -3.00 1.00 0.00 0.00
imaginary part
A_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
E_g 0.00 0.00 0.87 -0.87 0.00 0.00 0.87 -0.87
E_g* 0.00 0.00 -0.87 0.87 0.00 0.00 -0.87 0.87
T_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
A_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
E_u 0.00 0.00 0.87 -0.87 0.00 0.00 -0.87 0.87
E_u* 0.00 0.00 -0.87 0.87 0.00 0.00 0.87 -0.87
T_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
3C2 2 3 4
4C3 9 12 10 11
4C3' 5 7 8 6
i 13
3s_h 14 15 16
4S6^5 21 24 22 23
4S6 17 19 20 18
Cartesian axes
site n. atom positions (alat units)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 Fe tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Fe tau( 4) = ( 0.0000000 0.5000000 0.5000000 )
5 S tau( 5) = ( 0.3890000 0.3890000 0.3890000 )
6 S tau( 6) = ( 0.8890000 0.1110000 0.6110000 )
7 S tau( 7) = ( 0.6110000 0.8890000 0.1110000 )
8 S tau( 8) = ( 0.1110000 0.6110000 0.8890000 )
9 S tau( 9) = ( 0.6110000 0.6110000 0.6110000 )
10 S tau( 10) = ( 0.1110000 0.8890000 0.3890000 )
11 S tau( 11) = ( 0.3890000 0.1110000 0.8890000 )
12 S tau( 12) = ( 0.8890000 0.3890000 0.1110000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Fe tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 Fe tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Fe tau( 4) = ( 0.0000000 0.5000000 0.5000000 )
5 S tau( 5) = ( 0.3890000 0.3890000 0.3890000 )
6 S tau( 6) = ( 0.8890000 0.1110000 0.6110000 )
7 S tau( 7) = ( 0.6110000 0.8890000 0.1110000 )
8 S tau( 8) = ( 0.1110000 0.6110000 0.8890000 )
9 S tau( 9) = ( 0.6110000 0.6110000 0.6110000 )
10 S tau( 10) = ( 0.1110000 0.8890000 0.3890000 )
11 S tau( 11) = ( 0.3890000 0.1110000 0.8890000 )
12 S tau( 12) = ( 0.8890000 0.3890000 0.1110000 )
number of k points= 11 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0960000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0960000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.1920000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.1920000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.1280000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.3840000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.3840000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.1280000
k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.1920000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0960000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0960000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.1920000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.1920000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.1280000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.3840000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.3840000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.1280000
k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.1920000
Dense grid: 84247 G-vectors FFT dimensions: ( 60, 60, 60)
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