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Program HP v.6.3 starts on 4Feb2019 at 15: 4:10
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
=--------------------------------------------------------------------------=
Calculation of Hubbard parameters from DFPT; please cite this program as
I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
=--------------------------------------------------------------------------=
Reading data from directory:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/Ni2MnGa.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3D renormalized
file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
file Ga.pbesol-dn-rrkjus_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 207 105 33 5652 2016 371
Max 208 106 35 5656 2019 372
Sum 1663 847 271 45239 16145 2975
Generating pointlists ...
new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 1
new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 2
new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 3
Check: negative core charge= -0.000006
--- in v_hubbard ---
Hubbard energy 0.0000
-------
bravais-lattice index = 7
lattice parameter (alat) = 7.8000 (a.u.)
unit-cell volume = 335.5589 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
kinetic-energy cut-off = 50.00 (Ry)
charge density cut-off = 400.00 (Ry)
conv. thresh. for NSCF = 1.0E-11
conv. thresh. for chi = 1.0E-08
Input Hubbard parameters (in eV):
U ( 1) = 1.00000E-08
U ( 2) = 1.00000E-08
celldm(1) = 7.80000 celldm(2) = 0.00000 celldm(3) = 1.41421
celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.5000 -0.5000 0.7071 )
a(2) = ( 0.5000 0.5000 0.7071 )
a(3) = ( -0.5000 -0.5000 0.7071 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 -1.0000 0.0000 )
b(2) = ( 0.0000 1.0000 0.7071 )
b(3) = ( -1.0000 0.0000 0.7071 )
Atoms inside the unit cell (Cartesian axes):
site n. atom mass positions (alat units)
1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Ni 58.6930 tau( 2) = ( 0.50000 0.00000 1.06066 )
3 Ni 58.6930 tau( 3) = ( 0.00000 -0.50000 1.06066 )
4 Ga 69.7230 tau( 4) = ( 0.00000 0.00000 0.70711 )
Atom which will be perturbed:
1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 )
=====================================================================
PERTURBED ATOM # 1
site n. atom mass positions (alat units)
1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 )
=====================================================================
The perturbed atom has a type which is unique!
The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
N xq(1) xq(2) xq(3) wq
1 0.000000000 0.000000000 0.000000000 0.125000000
2 0.500000000 0.000000000 -0.353553381 0.500000000
3 0.500000000 -0.500000000 -0.707106762 0.250000000
4 0.000000000 0.000000000 -0.707106762 0.125000000
=-------------------------------------------------------------=
Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 )
=-------------------------------------------------------------=
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 16
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
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 1 1 )
( 0 0 1 )
( 0 1 0 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( 0 -1 0 )
( -1 0 0 )
( 1 -1 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 0 -1 )
( 1 -1 -1 )
( -1 0 0 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 1 -1 -1 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 0 1 )
( 1 0 0 )
( -1 1 1 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 1 1 )
( 1 0 0 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 -1 -1 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(10) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( -1 1 1 )
cart. s(11) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( 0 0 1 )
( -1 1 1 )
( 1 0 0 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( -1 1 1 )
( 0 1 0 )
( 0 0 1 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 0 -1 )
( -1 0 0 )
( 1 -1 -1 )
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 -1 -1 )
( -1 0 0 )
cart. s(16) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
This transformation sends q -> -q+G
isym = 17 identity
cryst. s(17) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(17) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 616.4381 ( 5656 G-vectors) FFT grid: ( 50, 50, 50)
G cutoff = 308.2190 ( 2019 G-vectors) smooth grid: ( 36, 36, 36)
Number of k (and k+q if q/=0) points = 26 mv smearing, width (Ry) = 0.0100
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 2) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
k ( 3) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
k ( 4) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
k ( 5) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
k ( 6) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
k ( 7) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
k ( 8) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k ( 9) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
k ( 10) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k ( 11) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
k ( 12) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k ( 13) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k ( 14) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 15) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
k ( 16) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
k ( 17) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
k ( 18) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
k ( 19) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
k ( 20) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
k ( 21) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k ( 22) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
k ( 23) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k ( 24) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
k ( 25) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k ( 26) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 2) = ( -0.0000000 -0.0000000 0.2500000), wk = 0.1250000
k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k ( 4) = ( -0.0000000 0.2500000 0.2500000), wk = 0.1250000
k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
k ( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
k ( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k ( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k ( 9) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
k ( 10) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k ( 11) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k ( 12) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k ( 13) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k ( 14) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 15) = ( -0.0000000 -0.0000000 0.2500000), wk = 0.1250000
k ( 16) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k ( 17) = ( -0.0000000 0.2500000 0.2500000), wk = 0.1250000
k ( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
k ( 19) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
k ( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k ( 21) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k ( 22) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
k ( 23) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k ( 24) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k ( 25) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k ( 26) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 1.85s CPU 2.43s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 1 iter # 1
Fermi energy shift (Ry) = 0.1736E+00 0.2389E-12
chi: 1 -0.5916327880
chi: 2 0.2044749192
chi: 3 0.2044749192
Average number of iter. to solve lin. system: 38.8
Total CPU time : 9.1 s
atom # 1 q point # 1 iter # 2
Fermi energy shift (Ry) = 0.5768E+00 0.2810E-08
chi: 1 1.0243099176 residue: 1.6159427055
chi: 2 -0.6257039651 residue: 0.8301788843
chi: 3 -0.6257039651 residue: 0.8301788843
Average number of iter. to solve lin. system: 16.3
Total CPU time : 13.2 s
atom # 1 q point # 1 iter # 3
Fermi energy shift (Ry) = 0.1025E+00 -0.3625E-09
chi: 1 -0.1904833124 residue: 1.2147932299
chi: 2 0.0681768139 residue: 0.6938807791
chi: 3 0.0681768139 residue: 0.6938807791
Average number of iter. to solve lin. system: 15.6
Total CPU time : 16.4 s
atom # 1 q point # 1 iter # 4
Fermi energy shift (Ry) = 0.1746E+00 -0.2223E-09
chi: 1 -0.1602519056 residue: 0.0302314068
chi: 2 0.0259415869 residue: 0.0422352270
chi: 3 0.0259415869 residue: 0.0422352270
Average number of iter. to solve lin. system: 16.9
Total CPU time : 20.5 s
atom # 1 q point # 1 iter # 5
Fermi energy shift (Ry) = 0.1721E+00 -0.5720E-10
chi: 1 -0.1526602217 residue: 0.0075916839
chi: 2 0.0233398257 residue: 0.0026017612
chi: 3 0.0233398257 residue: 0.0026017612
Average number of iter. to solve lin. system: 15.8
Total CPU time : 24.0 s
atom # 1 q point # 1 iter # 6
Fermi energy shift (Ry) = 0.1719E+00 0.5145E-10
chi: 1 -0.1467634135 residue: 0.0058968083
chi: 2 0.0202180916 residue: 0.0031217341
chi: 3 0.0202180916 residue: 0.0031217341
Average number of iter. to solve lin. system: 17.0
Total CPU time : 28.0 s
atom # 1 q point # 1 iter # 7
Fermi energy shift (Ry) = 0.1712E+00 -0.4814E-11
chi: 1 -0.1496353174 residue: 0.0028719040
chi: 2 0.0207761712 residue: 0.0005580796
chi: 3 0.0207761712 residue: 0.0005580796
Average number of iter. to solve lin. system: 19.0
Total CPU time : 31.6 s
atom # 1 q point # 1 iter # 8
Fermi energy shift (Ry) = 0.1708E+00 0.4539E-11
chi: 1 -0.1507593221 residue: 0.0011240047
chi: 2 0.0211514561 residue: 0.0003752848
chi: 3 0.0211514561 residue: 0.0003752848
Average number of iter. to solve lin. system: 18.7
Total CPU time : 35.2 s
atom # 1 q point # 1 iter # 9
Fermi energy shift (Ry) = 0.1705E+00 -0.3323E-12
chi: 1 -0.1509961386 residue: 0.0002368165
chi: 2 0.0212536673 residue: 0.0001022112
chi: 3 0.0212536673 residue: 0.0001022112
Average number of iter. to solve lin. system: 18.3
Total CPU time : 38.8 s
atom # 1 q point # 1 iter # 10
Fermi energy shift (Ry) = 0.1704E+00 0.7474E-12
chi: 1 -0.1510339111 residue: 0.0000377724
chi: 2 0.0212388797 residue: 0.0000147876
chi: 3 0.0212388797 residue: 0.0000147876
Average number of iter. to solve lin. system: 18.5
Total CPU time : 42.5 s
atom # 1 q point # 1 iter # 11
Fermi energy shift (Ry) = 0.1704E+00 0.1831E-11
chi: 1 -0.1509961097 residue: 0.0000378014
chi: 2 0.0212245705 residue: 0.0000143092
chi: 3 0.0212245705 residue: 0.0000143092
Average number of iter. to solve lin. system: 17.3
Total CPU time : 45.8 s
atom # 1 q point # 1 iter # 12
Fermi energy shift (Ry) = 0.1704E+00 0.2210E-11
chi: 1 -0.1510104134 residue: 0.0000143037
chi: 2 0.0212273359 residue: 0.0000027654
chi: 3 0.0212273359 residue: 0.0000027654
Average number of iter. to solve lin. system: 18.6
Total CPU time : 49.4 s
atom # 1 q point # 1 iter # 13
Fermi energy shift (Ry) = 0.1704E+00 0.2159E-11
chi: 1 -0.1510020386 residue: 0.0000083748
chi: 2 0.0212235859 residue: 0.0000037500
chi: 3 0.0212235859 residue: 0.0000037500
Average number of iter. to solve lin. system: 17.9
Total CPU time : 53.5 s
atom # 1 q point # 1 iter # 14
Fermi energy shift (Ry) = 0.1704E+00 0.2093E-11
chi: 1 -0.1510111472 residue: 0.0000091086
chi: 2 0.0212298679 residue: 0.0000062820
chi: 3 0.0212298679 residue: 0.0000062820
Average number of iter. to solve lin. system: 17.3
Total CPU time : 57.6 s
atom # 1 q point # 1 iter # 15
Fermi energy shift (Ry) = 0.1704E+00 0.2122E-11
chi: 1 -0.1510031847 residue: 0.0000079625
chi: 2 0.0212249960 residue: 0.0000048719
chi: 3 0.0212249960 residue: 0.0000048719
Average number of iter. to solve lin. system: 17.4
Total CPU time : 61.9 s
atom # 1 q point # 1 iter # 16
Fermi energy shift (Ry) = 0.1704E+00 0.2108E-11
chi: 1 -0.1510033264 residue: 0.0000001417
chi: 2 0.0212264797 residue: 0.0000014837
chi: 3 0.0212264797 residue: 0.0000014837
Average number of iter. to solve lin. system: 18.2
Total CPU time : 66.4 s
atom # 1 q point # 1 iter # 17
Fermi energy shift (Ry) = 0.1704E+00 0.2160E-11
chi: 1 -0.1510009595 residue: 0.0000023669
chi: 2 0.0212253525 residue: 0.0000011272
chi: 3 0.0212253525 residue: 0.0000011272
Average number of iter. to solve lin. system: 18.0
Total CPU time : 70.8 s
atom # 1 q point # 1 iter # 18
Fermi energy shift (Ry) = 0.1704E+00 0.2161E-11
chi: 1 -0.1509994842 residue: 0.0000014753
chi: 2 0.0212248260 residue: 0.0000005265
chi: 3 0.0212248260 residue: 0.0000005265
Average number of iter. to solve lin. system: 18.3
Total CPU time : 75.2 s
atom # 1 q point # 1 iter # 19
Fermi energy shift (Ry) = 0.1704E+00 0.2159E-11
chi: 1 -0.1509991328 residue: 0.0000003514
chi: 2 0.0212244697 residue: 0.0000003564
chi: 3 0.0212244697 residue: 0.0000003564
Average number of iter. to solve lin. system: 18.3
Total CPU time : 79.5 s
atom # 1 q point # 1 iter # 20
Fermi energy shift (Ry) = 0.1704E+00 0.2152E-11
chi: 1 -0.1509989591 residue: 0.0000001738
chi: 2 0.0212244703 residue: 0.0000000007
chi: 3 0.0212244703 residue: 0.0000000007
Average number of iter. to solve lin. system: 17.8
Total CPU time : 83.8 s
atom # 1 q point # 1 iter # 21
Fermi energy shift (Ry) = 0.1704E+00 0.2150E-11
chi: 1 -0.1509992738 residue: 0.0000003147
chi: 2 0.0212246970 residue: 0.0000002267
chi: 3 0.0212246970 residue: 0.0000002267
Average number of iter. to solve lin. system: 17.8
Total CPU time : 88.2 s
atom # 1 q point # 1 iter # 22
Fermi energy shift (Ry) = 0.1704E+00 0.2151E-11
chi: 1 -0.1509990082 residue: 0.0000002656
chi: 2 0.0212245400 residue: 0.0000001571
chi: 3 0.0212245400 residue: 0.0000001571
Average number of iter. to solve lin. system: 16.9
Total CPU time : 92.5 s
atom # 1 q point # 1 iter # 23
Fermi energy shift (Ry) = 0.1704E+00 0.2150E-11
chi: 1 -0.1509990037 residue: 0.0000000045
chi: 2 0.0212245543 residue: 0.0000000144
chi: 3 0.0212245543 residue: 0.0000000144
Average number of iter. to solve lin. system: 18.1
Total CPU time : 97.0 s
atom # 1 q point # 1 iter # 24
Fermi energy shift (Ry) = 0.1704E+00 0.2150E-11
chi: 1 -0.1509989994 residue: 0.0000000043
chi: 2 0.0212245505 residue: 0.0000000038
chi: 3 0.0212245505 residue: 0.0000000038
Average number of iter. to solve lin. system: 17.5
Total CPU time : 101.5 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 2 = ( 0.5000000 0.0000000 -0.3535534 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 207 105 37 5652 2016 433
Max 208 106 38 5656 2019 436
Sum 1663 847 301 45239 16145 3479
bravais-lattice index = 7
lattice parameter (alat) = 7.8000 a.u.
unit-cell volume = 335.5589 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 48.00
number of Kohn-Sham states= 29
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 7.800000 celldm(2)= 0.000000 celldm(3)= 1.414214
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 -0.500000 0.707107 )
a(2) = ( 0.500000 0.500000 0.707107 )
a(3) = ( -0.500000 -0.500000 0.707107 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -1.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.707107 )
b(3) = ( -1.000000 0.000000 0.707107 )
PseudoPot. # 1 for Mn read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: 61e28eea34dae291f95a967fe31318f1
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ni read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1195 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Ga read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1205 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Mn 15.00 54.93800 Mn( 1.00)
Ni 10.00 58.69300 Ni( 1.00)
Ga 13.00 69.72300 Ga( 1.00)
Starting magnetic structure
atomic species magnetization
Mn 0.500
Ni 0.500
Ga 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Mn 2 0.0000 0.0000 0.0000 0.0000
Ni 2 0.0000 0.0000 0.0000 0.0000
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni tau( 2) = ( 0.5000000 0.0000000 1.0606602 )
3 Ni tau( 3) = ( 0.0000000 -0.5000000 1.0606602 )
4 Ga tau( 4) = ( 0.0000000 0.0000000 0.7071068 )
number of k points= 48 mv smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0000000
k( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.0312500
k( 4) = ( 0.2500000 0.0000000 -0.1767767), wk = 0.0000000
k( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0156250
k( 6) = ( 1.0000000 0.0000000 -0.7071068), wk = 0.0000000
k( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0000000
k( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.0625000
k( 10) = ( 1.0000000 0.2500000 -0.5303301), wk = 0.0000000
k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
k( 12) = ( 0.7500000 0.2500000 -0.3535534), wk = 0.0000000
k( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
k( 14) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
k( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0312500
k( 18) = ( 1.2500000 0.0000000 -0.5303301), wk = 0.0000000
k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 20) = ( 1.0000000 0.0000000 -0.3535534), wk = 0.0000000
k( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
k( 22) = ( 1.2500000 -0.7500000 -1.0606601), wk = 0.0000000
k( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k( 24) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k( 26) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
k( 27) = ( 0.0000000 -0.2500000 -0.1767767), wk = 0.0625000
k( 28) = ( 0.5000000 -0.2500000 -0.5303301), wk = 0.0000000
k( 29) = ( 0.2500000 0.0000000 0.1767767), wk = 0.0312500
k( 30) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0000000
k( 31) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0312500
k( 32) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 33) = ( -0.5000000 0.0000000 -0.3535534), wk = 0.0156250
k( 34) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
k( 35) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0625000
k( 36) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
k( 37) = ( 0.2500000 0.5000000 0.1767767), wk = 0.0625000
k( 38) = ( 0.7500000 0.5000000 -0.1767767), wk = 0.0000000
k( 39) = ( -0.2500000 -0.5000000 0.1767767), wk = 0.0625000
k( 40) = ( 0.2500000 -0.5000000 -0.1767767), wk = 0.0000000
k( 41) = ( -0.5000000 -0.2500000 -0.1767767), wk = 0.0625000
k( 42) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
k( 43) = ( 0.0000000 0.7500000 0.1767767), wk = 0.0625000
k( 44) = ( 0.5000000 0.7500000 -0.1767767), wk = 0.0000000
k( 45) = ( -0.7500000 0.0000000 -0.1767767), wk = 0.0312500
k( 46) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
k( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 48) = ( 0.5000000 0.5000000 -0.3535534), wk = 0.0000000
Dense grid: 45239 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 25.99 MB
Estimated total dynamical RAM > 207.94 MB
Generating pointlists ...
Check: negative core charge= -0.000006
The potential is recalculated from file :
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/HP/Ni2MnGa.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
spin 1
eigenvalues:
0.887 0.887 0.887 0.943 0.943
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.136 0.864 0.000 0.000 0.000
0.864 0.136 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.943 -0.000 -0.000 0.000 0.000
-0.000 0.887 -0.000 0.000 0.000
-0.000 -0.000 0.887 0.000 0.000
0.000 0.000 0.000 0.887 -0.000
0.000 0.000 0.000 -0.000 0.943
spin 2
eigenvalues:
0.122 0.122 0.268 0.268 0.268
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.161 0.839 0.000
0.000 0.000 0.839 0.161 0.000
0.000 0.000 0.000 0.000 1.000
0.000 1.000 0.000 0.000 0.000
occupations:
0.122 -0.000 -0.000 0.000 0.000
-0.000 0.268 -0.000 0.000 0.000
-0.000 -0.000 0.268 0.000 0.000
0.000 0.000 0.000 0.268 -0.000
0.000 0.000 0.000 -0.000 0.122
atomic mag. moment = 3.498857
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
spin 1
eigenvalues:
0.896 0.896 0.896 0.922 0.922
eigenvectors:
0.000 0.000 0.000 1.000 0.000
0.157 0.843 0.000 0.000 0.000
0.843 0.157 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.922 -0.000 -0.000 0.000 0.000
-0.000 0.896 -0.000 0.000 0.000
-0.000 -0.000 0.896 0.000 0.000
0.000 0.000 0.000 0.896 -0.000
0.000 0.000 0.000 -0.000 0.922
spin 2
eigenvalues:
0.836 0.836 0.870 0.870 0.870
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.215 0.785 0.000
0.000 0.000 0.785 0.215 0.000
0.000 0.000 0.000 0.000 1.000
1.000 0.000 0.000 0.000 0.000
occupations:
0.836 -0.000 -0.000 0.000 0.000
-0.000 0.870 -0.000 0.000 0.000
-0.000 -0.000 0.870 0.000 0.000
0.000 0.000 0.000 0.870 -0.000
0.000 0.000 0.000 -0.000 0.836
atomic mag. moment = 0.250851
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
spin 1
eigenvalues:
0.896 0.896 0.896 0.922 0.922
eigenvectors:
0.000 0.000 0.000 1.000 0.000
0.166 0.834 0.000 0.000 0.000
0.834 0.166 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.922 -0.000 -0.000 0.000 0.000
-0.000 0.896 -0.000 0.000 0.000
-0.000 -0.000 0.896 0.000 0.000
0.000 0.000 0.000 0.896 -0.000
0.000 0.000 0.000 -0.000 0.922
spin 2
eigenvalues:
0.836 0.836 0.870 0.870 0.870
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.236 0.764 0.000
0.000 0.000 0.764 0.236 0.000
0.000 0.000 0.000 0.000 1.000
1.000 0.000 0.000 0.000 0.000
occupations:
0.836 -0.000 -0.000 0.000 0.000
-0.000 0.870 -0.000 0.000 0.000
-0.000 -0.000 0.870 0.000 0.000
0.000 0.000 0.000 0.870 -0.000
0.000 0.000 0.000 -0.000 0.836
atomic mag. moment = 0.250851
N of occupied +U levels = 23.222775
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 37 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 15.0
total cpu time spent up to now is -1.0 secs
End of band structure calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
13.1914 18.4395 18.7161 18.7161 18.7161
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k = 0.2500 0.0000-0.1768 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k = 1.0000 0.0000-0.7071 ( 1989 PWs) bands (ev):
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
13.1914 18.4395 18.7161 18.7161 18.7161
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 1.0000 0.2500-0.5303 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.7500 0.2500-0.3536 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k = 1.0000-0.5000-1.0607 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 1.2500 0.0000-0.5303 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 1.0000 0.0000-0.3536 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 1.2500-0.7500-1.0607 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 1.0000-0.5000-0.7071 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k = 0.5000 0.0000-1.0607 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k = 0.0000-0.2500-0.1768 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k = 0.5000-0.2500-0.5303 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.0000 0.5000 0.3536 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k = 0.5000 0.5000 0.0000 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k =-0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k =-0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.2500 0.2500-0.7071 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 0.2500 0.5000 0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.7500 0.5000-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k =-0.2500-0.5000 0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.2500-0.5000-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k =-0.5000-0.2500-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.0000-0.2500-0.5303 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.0000 0.7500 0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.5000 0.7500-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k =-0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k =-0.2500 0.0000-0.5303 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.0000 0.5000 0.0000 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.5000 0.5000-0.3536 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
15.7368 18.7328 18.7328 18.7328 18.7885
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k = 0.2500 0.0000-0.1768 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k = 1.0000 0.0000-0.7071 ( 1989 PWs) bands (ev):
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
15.7368 18.7328 18.7328 18.7328 18.7885
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 1.0000 0.2500-0.5303 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.7500 0.2500-0.3536 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k = 1.0000-0.5000-1.0607 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 1.2500 0.0000-0.5303 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 1.0000 0.0000-0.3536 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 1.2500-0.7500-1.0607 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 1.0000-0.5000-0.7071 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k = 0.5000 0.0000-1.0607 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k = 0.0000-0.2500-0.1768 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k = 0.5000-0.2500-0.5303 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.0000 0.5000 0.3536 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k = 0.5000 0.5000 0.0000 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k =-0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k =-0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.2500 0.2500-0.7071 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 0.2500 0.5000 0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.7500 0.5000-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k =-0.2500-0.5000 0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.2500-0.5000-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k =-0.5000-0.2500-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.0000-0.2500-0.5303 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.0000 0.7500 0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.5000 0.7500-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k =-0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k =-0.2500 0.0000-0.5303 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.0000 0.5000 0.0000 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.5000 0.5000-0.3536 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
the Fermi energy is 14.2239 ev
Writing output data file Ni2MnGa.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 4
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
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 [0,1,0]
cryst. s( 2) = ( 0 -1 0 )
( -1 0 0 )
( 1 -1 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( -1 1 1 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 5 identity
cryst. s( 5) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 616.4381 ( 5656 G-vectors) FFT grid: ( 50, 50, 50)
G cutoff = 308.2190 ( 2019 G-vectors) smooth grid: ( 36, 36, 36)
Number of k (and k+q if q/=0) points = 96 mv smearing, width (Ry) = 0.0100
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 2) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0000000
k ( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.0312500
k ( 4) = ( 0.2500000 0.0000000 -0.1767767), wk = 0.0000000
k ( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0156250
k ( 6) = ( 1.0000000 0.0000000 -0.7071068), wk = 0.0000000
k ( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
k ( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0000000
k ( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.0625000
k ( 10) = ( 1.0000000 0.2500000 -0.5303301), wk = 0.0000000
k ( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
k ( 12) = ( 0.7500000 0.2500000 -0.3535534), wk = 0.0000000
k ( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
k ( 14) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
k ( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k ( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k ( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0312500
k ( 18) = ( 1.2500000 0.0000000 -0.5303301), wk = 0.0000000
k ( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k ( 20) = ( 1.0000000 0.0000000 -0.3535534), wk = 0.0000000
k ( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
k ( 22) = ( 1.2500000 -0.7500000 -1.0606601), wk = 0.0000000
k ( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k ( 24) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
k ( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k ( 26) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
k ( 27) = ( 0.0000000 -0.2500000 -0.1767767), wk = 0.0625000
k ( 28) = ( 0.5000000 -0.2500000 -0.5303301), wk = 0.0000000
k ( 29) = ( 0.2500000 0.0000000 0.1767767), wk = 0.0312500
k ( 30) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0000000
k ( 31) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0312500
k ( 32) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k ( 33) = ( -0.5000000 0.0000000 -0.3535534), wk = 0.0156250
k ( 34) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
k ( 35) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0625000
k ( 36) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
k ( 37) = ( 0.2500000 0.5000000 0.1767767), wk = 0.0625000
k ( 38) = ( 0.7500000 0.5000000 -0.1767767), wk = 0.0000000
k ( 39) = ( -0.2500000 -0.5000000 0.1767767), wk = 0.0625000
k ( 40) = ( 0.2500000 -0.5000000 -0.1767767), wk = 0.0000000
k ( 41) = ( -0.5000000 -0.2500000 -0.1767767), wk = 0.0625000
k ( 42) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
k ( 43) = ( 0.0000000 0.7500000 0.1767767), wk = 0.0625000
k ( 44) = ( 0.5000000 0.7500000 -0.1767767), wk = 0.0000000
k ( 45) = ( -0.7500000 0.0000000 -0.1767767), wk = 0.0312500
k ( 46) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
k ( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k ( 48) = ( 0.5000000 0.5000000 -0.3535534), wk = 0.0000000
k ( 49) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 50) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0000000
k ( 51) = ( -0.2500000 0.0000000 0.1767767), wk = 0.0312500
k ( 52) = ( 0.2500000 0.0000000 -0.1767767), wk = 0.0000000
k ( 53) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0156250
k ( 54) = ( 1.0000000 0.0000000 -0.7071068), wk = 0.0000000
k ( 55) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
k ( 56) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0000000
k ( 57) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.0625000
k ( 58) = ( 1.0000000 0.2500000 -0.5303301), wk = 0.0000000
k ( 59) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
k ( 60) = ( 0.7500000 0.2500000 -0.3535534), wk = 0.0000000
k ( 61) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
k ( 62) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
k ( 63) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k ( 64) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k ( 65) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0312500
k ( 66) = ( 1.2500000 0.0000000 -0.5303301), wk = 0.0000000
k ( 67) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k ( 68) = ( 1.0000000 0.0000000 -0.3535534), wk = 0.0000000
k ( 69) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
k ( 70) = ( 1.2500000 -0.7500000 -1.0606601), wk = 0.0000000
k ( 71) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k ( 72) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
k ( 73) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k ( 74) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
k ( 75) = ( 0.0000000 -0.2500000 -0.1767767), wk = 0.0625000
k ( 76) = ( 0.5000000 -0.2500000 -0.5303301), wk = 0.0000000
k ( 77) = ( 0.2500000 0.0000000 0.1767767), wk = 0.0312500
k ( 78) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0000000
k ( 79) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0312500
k ( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k ( 81) = ( -0.5000000 0.0000000 -0.3535534), wk = 0.0156250
k ( 82) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
k ( 83) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0625000
k ( 84) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
k ( 85) = ( 0.2500000 0.5000000 0.1767767), wk = 0.0625000
k ( 86) = ( 0.7500000 0.5000000 -0.1767767), wk = 0.0000000
k ( 87) = ( -0.2500000 -0.5000000 0.1767767), wk = 0.0625000
k ( 88) = ( 0.2500000 -0.5000000 -0.1767767), wk = 0.0000000
k ( 89) = ( -0.5000000 -0.2500000 -0.1767767), wk = 0.0625000
k ( 90) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
k ( 91) = ( 0.0000000 0.7500000 0.1767767), wk = 0.0625000
k ( 92) = ( 0.5000000 0.7500000 -0.1767767), wk = 0.0000000
k ( 93) = ( -0.7500000 0.0000000 -0.1767767), wk = 0.0312500
k ( 94) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
k ( 95) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k ( 96) = ( 0.5000000 0.5000000 -0.3535534), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
k ( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k ( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k ( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000
k ( 10) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.0000000
k ( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
k ( 12) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k ( 14) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k ( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k ( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500
k ( 18) = ( 0.2500000 0.2500000 -1.0000000), wk = 0.0000000
k ( 19) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k ( 20) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0000000
k ( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k ( 22) = ( 0.2500000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 23) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k ( 24) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 25) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k ( 26) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 27) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0625000
k ( 28) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0000000
k ( 29) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k ( 30) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0000000
k ( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k ( 32) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
k ( 33) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250
k ( 34) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 35) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0625000
k ( 36) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 37) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0625000
k ( 38) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
k ( 39) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0625000
k ( 40) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k ( 41) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000
k ( 42) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 43) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0625000
k ( 44) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0000000
k ( 45) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500
k ( 46) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 47) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k ( 48) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
k ( 49) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 50) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 51) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k ( 52) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
k ( 53) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k ( 54) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 55) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k ( 56) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k ( 57) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000
k ( 58) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.0000000
k ( 59) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
k ( 60) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
k ( 61) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k ( 62) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 63) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k ( 64) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k ( 65) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500
k ( 66) = ( 0.2500000 0.2500000 -1.0000000), wk = 0.0000000
k ( 67) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k ( 68) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0000000
k ( 69) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k ( 70) = ( 0.2500000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 71) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k ( 72) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 73) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k ( 74) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 75) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0625000
k ( 76) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0000000
k ( 77) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k ( 78) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0000000
k ( 79) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k ( 80) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
k ( 81) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250
k ( 82) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 83) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0625000
k ( 84) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 85) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0625000
k ( 86) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
k ( 87) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0625000
k ( 88) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k ( 89) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000
k ( 90) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 91) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0625000
k ( 92) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0000000
k ( 93) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500
k ( 94) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 95) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k ( 96) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 1m53.56s CPU 1m57.29s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 2 iter # 1
chi: 1 -0.8073508709
chi: 2 0.0276608413
chi: 3 -0.0276608413
Average number of iter. to solve lin. system: 42.9
Total CPU time : 132.2 s
atom # 1 q point # 2 iter # 2
chi: 1 2.1438026095 residue: 2.9511534805
chi: 2 0.4238722068 residue: 0.3962113655
chi: 3 -0.4238722068 residue: 0.3962113655
Average number of iter. to solve lin. system: 22.8
Total CPU time : 140.7 s
atom # 1 q point # 2 iter # 3
chi: 1 0.1324445502 residue: 2.0113580594
chi: 2 -0.4549152440 residue: 0.8787874509
chi: 3 0.4549152440 residue: 0.8787874509
Average number of iter. to solve lin. system: 19.6
Total CPU time : 147.5 s
atom # 1 q point # 2 iter # 4
chi: 1 -0.1527859060 residue: 0.2852304561
chi: 2 0.0785999033 residue: 0.5335151474
chi: 3 -0.0785999033 residue: 0.5335151474
Average number of iter. to solve lin. system: 21.0
Total CPU time : 154.7 s
atom # 1 q point # 2 iter # 5
chi: 1 -0.1637948079 residue: 0.0110089020
chi: 2 0.0218108735 residue: 0.0567890298
chi: 3 -0.0218108735 residue: 0.0567890298
Average number of iter. to solve lin. system: 19.6
Total CPU time : 161.5 s
atom # 1 q point # 2 iter # 6
chi: 1 -0.1593714061 residue: 0.0044234018
chi: 2 0.0112428029 residue: 0.0105680706
chi: 3 -0.0112428029 residue: 0.0105680706
Average number of iter. to solve lin. system: 22.3
Total CPU time : 168.9 s
atom # 1 q point # 2 iter # 7
chi: 1 -0.1577079902 residue: 0.0016634159
chi: 2 0.0115190890 residue: 0.0002762861
chi: 3 -0.0115190890 residue: 0.0002762861
Average number of iter. to solve lin. system: 21.7
Total CPU time : 176.2 s
atom # 1 q point # 2 iter # 8
chi: 1 -0.1605447459 residue: 0.0028367556
chi: 2 0.0133667205 residue: 0.0018476315
chi: 3 -0.0133667205 residue: 0.0018476315
Average number of iter. to solve lin. system: 24.5
Total CPU time : 184.2 s
atom # 1 q point # 2 iter # 9
chi: 1 -0.1606243057 residue: 0.0000795598
chi: 2 0.0131068930 residue: 0.0002598275
chi: 3 -0.0131068930 residue: 0.0002598275
Average number of iter. to solve lin. system: 24.0
Total CPU time : 192.0 s
atom # 1 q point # 2 iter # 10
chi: 1 -0.1611270369 residue: 0.0005027312
chi: 2 0.0133844262 residue: 0.0002775332
chi: 3 -0.0133844262 residue: 0.0002775332
Average number of iter. to solve lin. system: 25.4
Total CPU time : 200.4 s
atom # 1 q point # 2 iter # 11
chi: 1 -0.1610184756 residue: 0.0001085613
chi: 2 0.0132305703 residue: 0.0001538559
chi: 3 -0.0132305703 residue: 0.0001538559
Average number of iter. to solve lin. system: 21.0
Total CPU time : 207.2 s
atom # 1 q point # 2 iter # 12
chi: 1 -0.1610068586 residue: 0.0000116170
chi: 2 0.0132372492 residue: 0.0000066789
chi: 3 -0.0132372492 residue: 0.0000066789
Average number of iter. to solve lin. system: 24.5
Total CPU time : 215.2 s
atom # 1 q point # 2 iter # 13
chi: 1 -0.1609860017 residue: 0.0000208569
chi: 2 0.0132152941 residue: 0.0000219551
chi: 3 -0.0132152941 residue: 0.0000219551
Average number of iter. to solve lin. system: 23.7
Total CPU time : 223.1 s
atom # 1 q point # 2 iter # 14
chi: 1 -0.1609896877 residue: 0.0000036860
chi: 2 0.0132224477 residue: 0.0000071536
chi: 3 -0.0132224477 residue: 0.0000071536
Average number of iter. to solve lin. system: 24.5
Total CPU time : 230.9 s
atom # 1 q point # 2 iter # 15
chi: 1 -0.1610051675 residue: 0.0000154798
chi: 2 0.0132312087 residue: 0.0000087611
chi: 3 -0.0132312087 residue: 0.0000087611
Average number of iter. to solve lin. system: 25.8
Total CPU time : 239.2 s
atom # 1 q point # 2 iter # 16
chi: 1 -0.1610071764 residue: 0.0000020088
chi: 2 0.0132277391 residue: 0.0000034696
chi: 3 -0.0132277391 residue: 0.0000034696
Average number of iter. to solve lin. system: 24.5
Total CPU time : 248.9 s
atom # 1 q point # 2 iter # 17
chi: 1 -0.1610131799 residue: 0.0000060036
chi: 2 0.0132347374 residue: 0.0000069983
chi: 3 -0.0132347374 residue: 0.0000069983
Average number of iter. to solve lin. system: 24.1
Total CPU time : 259.1 s
atom # 1 q point # 2 iter # 18
chi: 1 -0.1610140470 residue: 0.0000008671
chi: 2 0.0132337877 residue: 0.0000009497
chi: 3 -0.0132337877 residue: 0.0000009497
Average number of iter. to solve lin. system: 23.9
Total CPU time : 268.3 s
atom # 1 q point # 2 iter # 19
chi: 1 -0.1610137285 residue: 0.0000003185
chi: 2 0.0132332097 residue: 0.0000005780
chi: 3 -0.0132332097 residue: 0.0000005780
Average number of iter. to solve lin. system: 24.6
Total CPU time : 277.1 s
atom # 1 q point # 2 iter # 20
chi: 1 -0.1610137717 residue: 0.0000000432
chi: 2 0.0132332426 residue: 0.0000000329
chi: 3 -0.0132332426 residue: 0.0000000329
Average number of iter. to solve lin. system: 25.6
Total CPU time : 286.3 s
atom # 1 q point # 2 iter # 21
chi: 1 -0.1610138588 residue: 0.0000000871
chi: 2 0.0132333238 residue: 0.0000000812
chi: 3 -0.0132333238 residue: 0.0000000812
Average number of iter. to solve lin. system: 26.2
Total CPU time : 296.2 s
atom # 1 q point # 2 iter # 22
chi: 1 -0.1610137714 residue: 0.0000000874
chi: 2 0.0132332476 residue: 0.0000000763
chi: 3 -0.0132332476 residue: 0.0000000763
Average number of iter. to solve lin. system: 25.6
Total CPU time : 306.3 s
atom # 1 q point # 2 iter # 23
chi: 1 -0.1610137841 residue: 0.0000000127
chi: 2 0.0132333198 residue: 0.0000000722
chi: 3 -0.0132333198 residue: 0.0000000722
Average number of iter. to solve lin. system: 24.7
Total CPU time : 315.2 s
atom # 1 q point # 2 iter # 24
chi: 1 -0.1610137670 residue: 0.0000000171
chi: 2 0.0132332825 residue: 0.0000000372
chi: 3 -0.0132332825 residue: 0.0000000372
Average number of iter. to solve lin. system: 23.5
Total CPU time : 323.7 s
atom # 1 q point # 2 iter # 25
chi: 1 -0.1610137744 residue: 0.0000000075
chi: 2 0.0132332886 residue: 0.0000000060
chi: 3 -0.0132332886 residue: 0.0000000060
Average number of iter. to solve lin. system: 24.0
Total CPU time : 333.7 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 3 = ( 0.5000000 -0.5000000 -0.7071068 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 207 105 40 5652 2016 492
Max 208 106 43 5656 2019 494
Sum 1663 847 337 45239 16145 3943
bravais-lattice index = 7
lattice parameter (alat) = 7.8000 a.u.
unit-cell volume = 335.5589 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 48.00
number of Kohn-Sham states= 29
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 7.800000 celldm(2)= 0.000000 celldm(3)= 1.414214
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 -0.500000 0.707107 )
a(2) = ( 0.500000 0.500000 0.707107 )
a(3) = ( -0.500000 -0.500000 0.707107 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -1.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.707107 )
b(3) = ( -1.000000 0.000000 0.707107 )
PseudoPot. # 1 for Mn read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: 61e28eea34dae291f95a967fe31318f1
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ni read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1195 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Ga read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1205 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Mn 15.00 54.93800 Mn( 1.00)
Ni 10.00 58.69300 Ni( 1.00)
Ga 13.00 69.72300 Ga( 1.00)
Starting magnetic structure
atomic species magnetization
Mn 0.500
Ni 0.500
Ga 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Mn 2 0.0000 0.0000 0.0000 0.0000
Ni 2 0.0000 0.0000 0.0000 0.0000
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni tau( 2) = ( 0.5000000 0.0000000 1.0606602 )
3 Ni tau( 3) = ( 0.0000000 -0.5000000 1.0606602 )
4 Ga tau( 4) = ( 0.0000000 0.0000000 0.7071068 )
number of k points= 36 mv smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0000000
k( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
k( 4) = ( 0.2500000 -0.5000000 -0.5303301), wk = 0.0000000
k( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
k( 6) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
k( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
k( 8) = ( 0.2500000 -0.2500000 -0.3535534), wk = 0.0000000
k( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.1250000
k( 10) = ( 1.0000000 -0.2500000 -0.8838835), wk = 0.0000000
k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k( 12) = ( 0.7500000 -0.2500000 -0.7071068), wk = 0.0000000
k( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0156250
k( 14) = ( 1.0000000 -1.0000000 -1.4142135), wk = 0.0000000
k( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k( 16) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0000000
k( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
k( 18) = ( 1.2500000 -0.5000000 -0.8838835), wk = 0.0000000
k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 20) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
k( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0312500
k( 22) = ( 1.2500000 -1.2500000 -1.4142135), wk = 0.0000000
k( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k( 24) = ( 1.0000000 -1.0000000 -1.0606601), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k( 26) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
k( 27) = ( 0.2500000 0.2500000 -0.3535534), wk = 0.0625000
k( 28) = ( 0.7500000 -0.2500000 -1.0606601), wk = 0.0000000
k( 29) = ( -0.5000000 0.2500000 0.1767767), wk = 0.1250000
k( 30) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
k( 31) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0312500
k( 32) = ( 0.2500000 -0.2500000 -0.7071068), wk = 0.0000000
k( 33) = ( -0.5000000 -0.5000000 0.7071068), wk = 0.0156250
k( 34) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 35) = ( -0.7500000 -0.7500000 0.7071068), wk = 0.0312500
k( 36) = ( -0.2500000 -1.2500000 0.0000000), wk = 0.0000000
Dense grid: 45239 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 26.08 MB
Estimated total dynamical RAM > 208.67 MB
Generating pointlists ...
Check: negative core charge= -0.000006
The potential is recalculated from file :
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/HP/Ni2MnGa.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
spin 1
eigenvalues:
0.887 0.887 0.887 0.943 0.943
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.136 0.864 0.000 0.000 0.000
0.864 0.136 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.943 -0.000 -0.000 0.000 0.000
-0.000 0.887 -0.000 0.000 0.000
-0.000 -0.000 0.887 0.000 0.000
0.000 0.000 0.000 0.887 -0.000
0.000 0.000 0.000 -0.000 0.943
spin 2
eigenvalues:
0.122 0.122 0.268 0.268 0.268
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.161 0.839 0.000
0.000 0.000 0.839 0.161 0.000
0.000 0.000 0.000 0.000 1.000
0.000 1.000 0.000 0.000 0.000
occupations:
0.122 -0.000 -0.000 0.000 0.000
-0.000 0.268 -0.000 0.000 0.000
-0.000 -0.000 0.268 0.000 0.000
0.000 0.000 0.000 0.268 -0.000
0.000 0.000 0.000 -0.000 0.122
atomic mag. moment = 3.498857
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
spin 1
eigenvalues:
0.896 0.896 0.896 0.922 0.922
eigenvectors:
0.000 0.000 0.000 1.000 0.000
0.157 0.843 0.000 0.000 0.000
0.843 0.157 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.922 -0.000 -0.000 0.000 0.000
-0.000 0.896 -0.000 0.000 0.000
-0.000 -0.000 0.896 0.000 0.000
0.000 0.000 0.000 0.896 -0.000
0.000 0.000 0.000 -0.000 0.922
spin 2
eigenvalues:
0.836 0.836 0.870 0.870 0.870
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.215 0.785 0.000
0.000 0.000 0.785 0.215 0.000
0.000 0.000 0.000 0.000 1.000
1.000 0.000 0.000 0.000 0.000
occupations:
0.836 -0.000 -0.000 0.000 0.000
-0.000 0.870 -0.000 0.000 0.000
-0.000 -0.000 0.870 0.000 0.000
0.000 0.000 0.000 0.870 -0.000
0.000 0.000 0.000 -0.000 0.836
atomic mag. moment = 0.250851
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
spin 1
eigenvalues:
0.896 0.896 0.896 0.922 0.922
eigenvectors:
0.000 0.000 0.000 1.000 0.000
0.166 0.834 0.000 0.000 0.000
0.834 0.166 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.922 -0.000 -0.000 0.000 0.000
-0.000 0.896 -0.000 0.000 0.000
-0.000 -0.000 0.896 0.000 0.000
0.000 0.000 0.000 0.896 -0.000
0.000 0.000 0.000 -0.000 0.922
spin 2
eigenvalues:
0.836 0.836 0.870 0.870 0.870
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.236 0.764 0.000
0.000 0.000 0.764 0.236 0.000
0.000 0.000 0.000 0.000 1.000
1.000 0.000 0.000 0.000 0.000
occupations:
0.836 -0.000 -0.000 0.000 0.000
-0.000 0.870 -0.000 0.000 0.000
-0.000 -0.000 0.870 0.000 0.000
0.000 0.000 0.000 0.870 -0.000
0.000 0.000 0.000 -0.000 0.836
atomic mag. moment = 0.250851
N of occupied +U levels = 23.222775
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 37 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 14.1
total cpu time spent up to now is -1.0 secs
End of band structure calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
13.1914 18.4395 18.7161 18.7161 18.7161
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k = 0.2500-0.5000-0.5303 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k = 1.0000-0.5000-1.0607 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.2500-0.2500-0.3536 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 1.0000-0.2500-0.8839 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.7500-0.2500-0.7071 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k = 1.0000-1.0000-1.4142 ( 1989 PWs) bands (ev):
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
13.1914 18.4395 18.7161 18.7161 18.7161
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 1.2500-0.5000-0.8839 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 1.0000-0.5000-0.7071 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 1.2500-1.2500-1.4142 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 1.0000-1.0000-1.0607 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k = 0.5000-0.5000-1.4142 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k = 0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.7500-0.2500-1.0607 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k =-0.5000 0.2500 0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.0000-0.2500-0.5303 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k =-0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.2500-0.2500-0.7071 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k =-0.5000-0.5000 0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k = 0.0000-1.0000 0.0000 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k =-0.7500-0.7500 0.7071 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k =-0.2500-1.2500 0.0000 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
15.7368 18.7328 18.7328 18.7328 18.7885
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k = 0.2500-0.5000-0.5303 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k = 1.0000-0.5000-1.0607 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.2500-0.2500-0.3536 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 1.0000-0.2500-0.8839 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.7500-0.2500-0.7071 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k = 1.0000-1.0000-1.4142 ( 1989 PWs) bands (ev):
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
15.7368 18.7328 18.7328 18.7328 18.7885
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 1.2500-0.5000-0.8839 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 1.0000-0.5000-0.7071 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 1.2500-1.2500-1.4142 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 1.0000-1.0000-1.0607 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k = 0.5000-0.5000-1.4142 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k = 0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.7500-0.2500-1.0607 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k =-0.5000 0.2500 0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.0000-0.2500-0.5303 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k =-0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.2500-0.2500-0.7071 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k =-0.5000-0.5000 0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k = 0.0000-1.0000 0.0000 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k =-0.7500-0.7500 0.7071 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k =-0.2500-1.2500 0.0000 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
the Fermi energy is 14.2239 ev
Writing output data file Ni2MnGa.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 8
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
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 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 180 deg rotation - cart. axis [1,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 4) = ( 1 -1 -1 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [0,0,1]
cryst. s( 5) = ( -1 1 1 )
( 0 0 1 )
( 0 1 0 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 -1 -1 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 7) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 8) = ( -1 1 1 )
( 0 1 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 9 identity
cryst. s( 9) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 9) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 616.4381 ( 5656 G-vectors) FFT grid: ( 50, 50, 50)
G cutoff = 308.2190 ( 2019 G-vectors) smooth grid: ( 36, 36, 36)
Number of k (and k+q if q/=0) points = 72 mv smearing, width (Ry) = 0.0100
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 2) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0000000
k ( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
k ( 4) = ( 0.2500000 -0.5000000 -0.5303301), wk = 0.0000000
k ( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
k ( 6) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
k ( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
k ( 8) = ( 0.2500000 -0.2500000 -0.3535534), wk = 0.0000000
k ( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.1250000
k ( 10) = ( 1.0000000 -0.2500000 -0.8838835), wk = 0.0000000
k ( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k ( 12) = ( 0.7500000 -0.2500000 -0.7071068), wk = 0.0000000
k ( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0156250
k ( 14) = ( 1.0000000 -1.0000000 -1.4142135), wk = 0.0000000
k ( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k ( 16) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0000000
k ( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
k ( 18) = ( 1.2500000 -0.5000000 -0.8838835), wk = 0.0000000
k ( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k ( 20) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
k ( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0312500
k ( 22) = ( 1.2500000 -1.2500000 -1.4142135), wk = 0.0000000
k ( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k ( 24) = ( 1.0000000 -1.0000000 -1.0606601), wk = 0.0000000
k ( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k ( 26) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
k ( 27) = ( 0.2500000 0.2500000 -0.3535534), wk = 0.0625000
k ( 28) = ( 0.7500000 -0.2500000 -1.0606601), wk = 0.0000000
k ( 29) = ( -0.5000000 0.2500000 0.1767767), wk = 0.1250000
k ( 30) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
k ( 31) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0312500
k ( 32) = ( 0.2500000 -0.2500000 -0.7071068), wk = 0.0000000
k ( 33) = ( -0.5000000 -0.5000000 0.7071068), wk = 0.0156250
k ( 34) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k ( 35) = ( -0.7500000 -0.7500000 0.7071068), wk = 0.0312500
k ( 36) = ( -0.2500000 -1.2500000 0.0000000), wk = 0.0000000
k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 38) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0000000
k ( 39) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
k ( 40) = ( 0.2500000 -0.5000000 -0.5303301), wk = 0.0000000
k ( 41) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
k ( 42) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
k ( 43) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
k ( 44) = ( 0.2500000 -0.2500000 -0.3535534), wk = 0.0000000
k ( 45) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.1250000
k ( 46) = ( 1.0000000 -0.2500000 -0.8838835), wk = 0.0000000
k ( 47) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k ( 48) = ( 0.7500000 -0.2500000 -0.7071068), wk = 0.0000000
k ( 49) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0156250
k ( 50) = ( 1.0000000 -1.0000000 -1.4142135), wk = 0.0000000
k ( 51) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k ( 52) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0000000
k ( 53) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
k ( 54) = ( 1.2500000 -0.5000000 -0.8838835), wk = 0.0000000
k ( 55) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k ( 56) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
k ( 57) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0312500
k ( 58) = ( 1.2500000 -1.2500000 -1.4142135), wk = 0.0000000
k ( 59) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k ( 60) = ( 1.0000000 -1.0000000 -1.0606601), wk = 0.0000000
k ( 61) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k ( 62) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
k ( 63) = ( 0.2500000 0.2500000 -0.3535534), wk = 0.0625000
k ( 64) = ( 0.7500000 -0.2500000 -1.0606601), wk = 0.0000000
k ( 65) = ( -0.5000000 0.2500000 0.1767767), wk = 0.1250000
k ( 66) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
k ( 67) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0312500
k ( 68) = ( 0.2500000 -0.2500000 -0.7071068), wk = 0.0000000
k ( 69) = ( -0.5000000 -0.5000000 0.7071068), wk = 0.0156250
k ( 70) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k ( 71) = ( -0.7500000 -0.7500000 0.7071068), wk = 0.0312500
k ( 72) = ( -0.2500000 -1.2500000 0.0000000), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 2) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k ( 4) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k ( 6) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k ( 8) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k ( 10) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0000000
k ( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500
k ( 12) = ( 0.0000000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250
k ( 14) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k ( 16) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
k ( 18) = ( 0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
k ( 19) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k ( 20) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500
k ( 22) = ( 0.2500000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 23) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k ( 24) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k ( 25) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k ( 26) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 27) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0625000
k ( 28) = ( -0.2500000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 29) = ( -0.2500000 0.0000000 0.2500000), wk = 0.1250000
k ( 30) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 31) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0312500
k ( 32) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 33) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0156250
k ( 34) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k ( 35) = ( 0.5000000 -0.2500000 1.2500000), wk = 0.0312500
k ( 36) = ( 0.5000000 -0.7500000 0.7500000), wk = 0.0000000
k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 38) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 39) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k ( 40) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 41) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k ( 42) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 43) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k ( 44) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 45) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k ( 46) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0000000
k ( 47) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500
k ( 48) = ( 0.0000000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 49) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250
k ( 50) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 51) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k ( 52) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 53) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
k ( 54) = ( 0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
k ( 55) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k ( 56) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 57) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500
k ( 58) = ( 0.2500000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 59) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k ( 60) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k ( 61) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k ( 62) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 63) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0625000
k ( 64) = ( -0.2500000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 65) = ( -0.2500000 0.0000000 0.2500000), wk = 0.1250000
k ( 66) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 67) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0312500
k ( 68) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 69) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0156250
k ( 70) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k ( 71) = ( 0.5000000 -0.2500000 1.2500000), wk = 0.0312500
k ( 72) = ( 0.5000000 -0.7500000 0.7500000), wk = 0.0000000
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 5m35.56s CPU 5m44.65s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 3 iter # 1
chi: 1 -0.7946855094
chi: 2 0.0000000000
chi: 3 0.0000000000
Average number of iter. to solve lin. system: 38.9
Total CPU time : 354.9 s
atom # 1 q point # 3 iter # 2
chi: 1 1.9344386359 residue: 2.7291241452
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 18.9
Total CPU time : 360.0 s
atom # 1 q point # 3 iter # 3
chi: 1 -0.1247639441 residue: 2.0592025800
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 17.0
Total CPU time : 364.7 s
atom # 1 q point # 3 iter # 4
chi: 1 -0.1633068452 residue: 0.0385429011
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.2
Total CPU time : 370.0 s
atom # 1 q point # 3 iter # 5
chi: 1 -0.1510307407 residue: 0.0122761045
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 18.1
Total CPU time : 375.0 s
atom # 1 q point # 3 iter # 6
chi: 1 -0.1535848309 residue: 0.0025540902
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 20.6
Total CPU time : 380.5 s
atom # 1 q point # 3 iter # 7
chi: 1 -0.1562762837 residue: 0.0026914528
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 21.3
Total CPU time : 386.3 s
atom # 1 q point # 3 iter # 8
chi: 1 -0.1568134757 residue: 0.0005371920
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 20.7
Total CPU time : 392.0 s
atom # 1 q point # 3 iter # 9
chi: 1 -0.1569721221 residue: 0.0001586464
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 20.4
Total CPU time : 397.5 s
atom # 1 q point # 3 iter # 10
chi: 1 -0.1570304480 residue: 0.0000583259
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.8
Total CPU time : 402.8 s
atom # 1 q point # 3 iter # 11
chi: 1 -0.1570481756 residue: 0.0000177276
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 20.5
Total CPU time : 408.4 s
atom # 1 q point # 3 iter # 12
chi: 1 -0.1570375615 residue: 0.0000106141
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.0
Total CPU time : 414.0 s
atom # 1 q point # 3 iter # 13
chi: 1 -0.1570348531 residue: 0.0000027084
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 20.2
Total CPU time : 420.2 s
atom # 1 q point # 3 iter # 14
chi: 1 -0.1570333853 residue: 0.0000014678
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 21.0
Total CPU time : 426.5 s
atom # 1 q point # 3 iter # 15
chi: 1 -0.1570330060 residue: 0.0000003793
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 20.3
Total CPU time : 432.2 s
atom # 1 q point # 3 iter # 16
chi: 1 -0.1570328162 residue: 0.0000001898
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 21.3
Total CPU time : 438.1 s
atom # 1 q point # 3 iter # 17
chi: 1 -0.1570327157 residue: 0.0000001005
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 21.4
Total CPU time : 443.8 s
atom # 1 q point # 3 iter # 18
chi: 1 -0.1570327836 residue: 0.0000000679
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 20.2
Total CPU time : 449.3 s
atom # 1 q point # 3 iter # 19
chi: 1 -0.1570327307 residue: 0.0000000529
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.2
Total CPU time : 454.6 s
atom # 1 q point # 3 iter # 20
chi: 1 -0.1570327080 residue: 0.0000000228
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 21.9
Total CPU time : 460.4 s
atom # 1 q point # 3 iter # 21
chi: 1 -0.1570327138 residue: 0.0000000058
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.4
Total CPU time : 465.7 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 4 = ( 0.0000000 0.0000000 -0.7071068 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 207 105 37 5652 2016 433
Max 208 106 38 5656 2019 436
Sum 1663 847 301 45239 16145 3479
bravais-lattice index = 7
lattice parameter (alat) = 7.8000 a.u.
unit-cell volume = 335.5589 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 48.00
number of Kohn-Sham states= 29
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 7.800000 celldm(2)= 0.000000 celldm(3)= 1.414214
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 -0.500000 0.707107 )
a(2) = ( 0.500000 0.500000 0.707107 )
a(3) = ( -0.500000 -0.500000 0.707107 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -1.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.707107 )
b(3) = ( -1.000000 0.000000 0.707107 )
PseudoPot. # 1 for Mn read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: 61e28eea34dae291f95a967fe31318f1
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1187 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ni read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1195 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Ga read from file:
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1205 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Mn 15.00 54.93800 Mn( 1.00)
Ni 10.00 58.69300 Ni( 1.00)
Ga 13.00 69.72300 Ga( 1.00)
Starting magnetic structure
atomic species magnetization
Mn 0.500
Ni 0.500
Ga 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Mn 2 0.0000 0.0000 0.0000 0.0000
Ni 2 0.0000 0.0000 0.0000 0.0000
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni tau( 2) = ( 0.5000000 0.0000000 1.0606602 )
3 Ni tau( 3) = ( 0.0000000 -0.5000000 1.0606602 )
4 Ga tau( 4) = ( 0.0000000 0.0000000 0.7071068 )
number of k points= 26 mv smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
k( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
k( 4) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
k( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
k( 6) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
k( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
k( 8) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0000000
k( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
k( 10) = ( 0.5000000 0.2500000 -0.8838835), wk = 0.0000000
k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
k( 12) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
k( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
k( 14) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
k( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k( 16) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0000000
k( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
k( 18) = ( 0.7500000 0.0000000 -0.8838835), wk = 0.0000000
k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 20) = ( 0.5000000 0.0000000 -0.7071068), wk = 0.0000000
k( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
k( 22) = ( 0.7500000 -0.7500000 -1.4142135), wk = 0.0000000
k( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k( 24) = ( 0.5000000 -0.5000000 -1.0606601), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k( 26) = ( 0.0000000 0.0000000 -1.4142135), wk = 0.0000000
Dense grid: 45239 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 26.01 MB
Estimated total dynamical RAM > 208.11 MB
Generating pointlists ...
Check: negative core charge= -0.000006
The potential is recalculated from file :
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/HP/Ni2MnGa.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
U( 2) = 0.00000001
alpha( 2) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
spin 1
eigenvalues:
0.887 0.887 0.887 0.943 0.943
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.136 0.864 0.000 0.000 0.000
0.864 0.136 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.943 -0.000 -0.000 0.000 0.000
-0.000 0.887 -0.000 0.000 0.000
-0.000 -0.000 0.887 0.000 0.000
0.000 0.000 0.000 0.887 -0.000
0.000 0.000 0.000 -0.000 0.943
spin 2
eigenvalues:
0.122 0.122 0.268 0.268 0.268
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.161 0.839 0.000
0.000 0.000 0.839 0.161 0.000
0.000 0.000 0.000 0.000 1.000
0.000 1.000 0.000 0.000 0.000
occupations:
0.122 -0.000 -0.000 0.000 0.000
-0.000 0.268 -0.000 0.000 0.000
-0.000 -0.000 0.268 0.000 0.000
0.000 0.000 0.000 0.268 -0.000
0.000 0.000 0.000 -0.000 0.122
atomic mag. moment = 3.498857
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
spin 1
eigenvalues:
0.896 0.896 0.896 0.922 0.922
eigenvectors:
0.000 0.000 0.000 1.000 0.000
0.157 0.843 0.000 0.000 0.000
0.843 0.157 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.922 -0.000 -0.000 0.000 0.000
-0.000 0.896 -0.000 0.000 0.000
-0.000 -0.000 0.896 0.000 0.000
0.000 0.000 0.000 0.896 -0.000
0.000 0.000 0.000 -0.000 0.922
spin 2
eigenvalues:
0.836 0.836 0.870 0.870 0.870
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.215 0.785 0.000
0.000 0.000 0.785 0.215 0.000
0.000 0.000 0.000 0.000 1.000
1.000 0.000 0.000 0.000 0.000
occupations:
0.836 -0.000 -0.000 0.000 0.000
-0.000 0.870 -0.000 0.000 0.000
-0.000 -0.000 0.870 0.000 0.000
0.000 0.000 0.000 0.870 -0.000
0.000 0.000 0.000 -0.000 0.836
atomic mag. moment = 0.250851
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
spin 1
eigenvalues:
0.896 0.896 0.896 0.922 0.922
eigenvectors:
0.000 0.000 0.000 1.000 0.000
0.166 0.834 0.000 0.000 0.000
0.834 0.166 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.922 -0.000 -0.000 0.000 0.000
-0.000 0.896 -0.000 0.000 0.000
-0.000 -0.000 0.896 0.000 0.000
0.000 0.000 0.000 0.896 -0.000
0.000 0.000 0.000 -0.000 0.922
spin 2
eigenvalues:
0.836 0.836 0.870 0.870 0.870
eigenvectors:
0.000 1.000 0.000 0.000 0.000
0.000 0.000 0.236 0.764 0.000
0.000 0.000 0.764 0.236 0.000
0.000 0.000 0.000 0.000 1.000
1.000 0.000 0.000 0.000 0.000
occupations:
0.836 -0.000 -0.000 0.000 0.000
-0.000 0.870 -0.000 0.000 0.000
-0.000 -0.000 0.870 0.000 0.000
0.000 0.000 0.000 0.870 -0.000
0.000 0.000 0.000 -0.000 0.836
atomic mag. moment = 0.250851
N of occupied +U levels = 23.222775
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 37 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 14.2
total cpu time spent up to now is -1.0 secs
End of band structure calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
13.1914 18.4395 18.7161 18.7161 18.7161
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k =-0.2500 0.0000-0.5303 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k = 0.5000 0.0000-1.0607 ( 2006 PWs) bands (ev):
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
13.2115 13.5779 17.8481 18.0339 18.0339
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k =-0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.5000 0.2500-0.8839 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.2500 0.2500-0.7071 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k = 0.5000-0.5000-1.4142 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.0000 0.0000-0.3536 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
13.2547 13.6648 14.5615 15.1039 17.9079
k = 0.7500 0.0000-0.8839 ( 1997 PWs) bands (ev):
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
13.2718 15.2622 18.0310 18.0310 18.1552
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.5000 0.0000-0.7071 ( 2005 PWs) bands (ev):
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
13.4498 14.4232 14.5860 16.5876 18.0589
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 0.7500-0.7500-1.4142 ( 1996 PWs) bands (ev):
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
13.2386 15.7137 15.8365 15.8365 18.1152
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 0.5000-0.5000-1.0607 ( 1984 PWs) bands (ev):
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
13.1433 13.6184 13.6335 13.6335 20.3200
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
13.1641 13.4731 13.4731 13.5956 17.4454
k = 0.0000 0.0000-1.4142 ( 1989 PWs) bands (ev):
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
13.1914 18.4395 18.7161 18.7161 18.7161
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
15.7368 18.7328 18.7328 18.7328 18.7885
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k =-0.2500 0.0000-0.5303 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k = 0.5000 0.0000-1.0607 ( 2006 PWs) bands (ev):
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
15.6591 15.6591 17.8951 18.7598 18.7598
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k =-0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.5000 0.2500-0.8839 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.2500 0.2500-0.7071 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k = 0.5000-0.5000-1.4142 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.0000 0.0000-0.3536 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
15.5201 15.6979 16.3541 16.3556 18.5882
k = 0.7500 0.0000-0.8839 ( 1997 PWs) bands (ev):
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
15.5382 16.6897 18.3767 18.8022 18.8022
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.5000 0.0000-0.7071 ( 2005 PWs) bands (ev):
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
15.5495 16.0242 16.2789 17.5914 18.4404
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 0.7500-0.7500-1.4142 ( 1996 PWs) bands (ev):
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
15.4835 16.8775 17.0628 17.0628 18.6834
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 0.5000-0.5000-1.0607 ( 1984 PWs) bands (ev):
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
15.2403 15.6209 15.6845 15.9418 20.6450
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
15.1777 15.6047 15.6047 16.1315 17.9859
k = 0.0000 0.0000-1.4142 ( 1989 PWs) bands (ev):
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
15.7368 18.7328 18.7328 18.7328 18.7885
the Fermi energy is 14.2239 ev
Writing output data file Ni2MnGa.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 16
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
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 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 180 deg rotation - cart. axis [1,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 4) = ( 1 -1 -1 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [0,0,1]
cryst. s( 5) = ( -1 1 1 )
( 0 0 1 )
( 0 1 0 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 -1 -1 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 7) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 8) = ( -1 1 1 )
( 0 1 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cart. axis [0,1,0]
cryst. s( 9) = ( 0 -1 0 )
( -1 0 0 )
( 1 -1 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(10) = ( 0 1 0 )
( 1 0 0 )
( -1 1 1 )
cart. s(10) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 11 180 deg rotation - cart. axis [1,0,0]
cryst. s(11) = ( 0 0 -1 )
( 1 -1 -1 )
( -1 0 0 )
cart. s(11) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( 0 0 1 )
( -1 1 1 )
( 1 0 0 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 13 90 deg rotation - cart. axis [0,0,-1]
cryst. s(13) = ( 0 0 1 )
( 1 0 0 )
( -1 1 1 )
cart. s(13) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 90 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 0 1 0 )
( -1 1 1 )
( 1 0 0 )
cart. s(14) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 0 -1 )
( -1 0 0 )
( 1 -1 -1 )
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 -1 -1 )
( -1 0 0 )
cart. s(16) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
This transformation sends q -> -q+G
isym = 17 identity
cryst. s(17) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(17) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 616.4381 ( 5656 G-vectors) FFT grid: ( 50, 50, 50)
G cutoff = 308.2190 ( 2019 G-vectors) smooth grid: ( 36, 36, 36)
Number of k (and k+q if q/=0) points = 52 mv smearing, width (Ry) = 0.0100
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 2) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
k ( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
k ( 4) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
k ( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
k ( 6) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
k ( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
k ( 8) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0000000
k ( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
k ( 10) = ( 0.5000000 0.2500000 -0.8838835), wk = 0.0000000
k ( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
k ( 12) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
k ( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
k ( 14) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
k ( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k ( 16) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0000000
k ( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
k ( 18) = ( 0.7500000 0.0000000 -0.8838835), wk = 0.0000000
k ( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k ( 20) = ( 0.5000000 0.0000000 -0.7071068), wk = 0.0000000
k ( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
k ( 22) = ( 0.7500000 -0.7500000 -1.4142135), wk = 0.0000000
k ( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k ( 24) = ( 0.5000000 -0.5000000 -1.0606601), wk = 0.0000000
k ( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k ( 26) = ( 0.0000000 0.0000000 -1.4142135), wk = 0.0000000
k ( 27) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 28) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
k ( 29) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
k ( 30) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
k ( 31) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
k ( 32) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
k ( 33) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
k ( 34) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0000000
k ( 35) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
k ( 36) = ( 0.5000000 0.2500000 -0.8838835), wk = 0.0000000
k ( 37) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
k ( 38) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
k ( 39) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
k ( 40) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
k ( 41) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
k ( 42) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0000000
k ( 43) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
k ( 44) = ( 0.7500000 0.0000000 -0.8838835), wk = 0.0000000
k ( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k ( 46) = ( 0.5000000 0.0000000 -0.7071068), wk = 0.0000000
k ( 47) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
k ( 48) = ( 0.7500000 -0.7500000 -1.4142135), wk = 0.0000000
k ( 49) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
k ( 50) = ( 0.5000000 -0.5000000 -1.0606601), wk = 0.0000000
k ( 51) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
k ( 52) = ( 0.0000000 0.0000000 -1.4142135), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k ( 4) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k ( 6) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
k ( 8) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
k ( 10) = ( -0.5000000 -0.2500000 -1.0000000), wk = 0.0000000
k ( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
k ( 12) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k ( 14) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k ( 16) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
k ( 18) = ( -0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
k ( 19) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k ( 20) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k ( 22) = ( -0.2500000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 23) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k ( 24) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k ( 25) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k ( 26) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 27) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k ( 28) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 29) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k ( 30) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0000000
k ( 31) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k ( 32) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 33) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
k ( 34) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 35) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
k ( 36) = ( -0.5000000 -0.2500000 -1.0000000), wk = 0.0000000
k ( 37) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
k ( 38) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 39) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k ( 40) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 41) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k ( 42) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 43) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
k ( 44) = ( -0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
k ( 45) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k ( 46) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k ( 47) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
k ( 48) = ( -0.2500000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 49) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k ( 50) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k ( 51) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
k ( 52) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 7m41.08s CPU 7m53.31s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 4 iter # 1
chi: 1 -0.7946854634
chi: 2 -0.0000000000
chi: 3 -0.0000000000
Average number of iter. to solve lin. system: 37.3
Total CPU time : 480.1 s
atom # 1 q point # 4 iter # 2
chi: 1 1.9344396574 residue: 2.7291251207
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 17.9
Total CPU time : 483.9 s
atom # 1 q point # 4 iter # 3
chi: 1 -0.1247688840 residue: 2.0592085413
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 16.1
Total CPU time : 487.8 s
atom # 1 q point # 4 iter # 4
chi: 1 -0.1632977486 residue: 0.0385288647
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 18.3
Total CPU time : 491.9 s
atom # 1 q point # 4 iter # 5
chi: 1 -0.1510298988 residue: 0.0122678498
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 17.1
Total CPU time : 495.6 s
atom # 1 q point # 4 iter # 6
chi: 1 -0.1535870841 residue: 0.0025571853
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.8
Total CPU time : 499.7 s
atom # 1 q point # 4 iter # 7
chi: 1 -0.1562800732 residue: 0.0026929891
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 20.4
Total CPU time : 503.8 s
atom # 1 q point # 4 iter # 8
chi: 1 -0.1567973166 residue: 0.0005172434
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.8
Total CPU time : 507.9 s
atom # 1 q point # 4 iter # 9
chi: 1 -0.1569719469 residue: 0.0001746303
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.5
Total CPU time : 511.7 s
atom # 1 q point # 4 iter # 10
chi: 1 -0.1570288934 residue: 0.0000569466
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 18.9
Total CPU time : 516.2 s
atom # 1 q point # 4 iter # 11
chi: 1 -0.1570486625 residue: 0.0000197691
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.7
Total CPU time : 520.5 s
atom # 1 q point # 4 iter # 12
chi: 1 -0.1570375932 residue: 0.0000110694
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 18.3
Total CPU time : 524.3 s
atom # 1 q point # 4 iter # 13
chi: 1 -0.1570347350 residue: 0.0000028582
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.4
Total CPU time : 528.5 s
atom # 1 q point # 4 iter # 14
chi: 1 -0.1570336198 residue: 0.0000011151
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.8
Total CPU time : 532.8 s
atom # 1 q point # 4 iter # 15
chi: 1 -0.1570330680 residue: 0.0000005518
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.6
Total CPU time : 537.0 s
atom # 1 q point # 4 iter # 16
chi: 1 -0.1570330363 residue: 0.0000000318
chi: 2 0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 20.2
Total CPU time : 541.3 s
atom # 1 q point # 4 iter # 17
chi: 1 -0.1570327628 residue: 0.0000002735
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 18.1
Total CPU time : 545.3 s
atom # 1 q point # 4 iter # 18
chi: 1 -0.1570327608 residue: 0.0000000020
chi: 2 -0.0000000000 residue: 0.0000000000
chi: 3 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 19.4
Total CPU time : 549.7 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
Computing the sum over q of the response occupation matrices...
q # 1 = 0.000000000 0.000000000 0.000000000
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
q # 2 = 0.500000000 0.000000000 -0.353553381
Number of q in the star = 4
List of q in the star:
1 0.500000000 0.000000000 -0.353553381
2 -0.500000000 0.000000000 -0.353553381
3 0.000000000 -0.500000000 -0.353553381
4 0.000000000 0.500000000 -0.353553381
q # 3 = 0.500000000 -0.500000000 -0.707106762
Number of q in the star = 2
List of q in the star:
1 0.500000000 -0.500000000 -0.707106762
2 -0.500000000 -0.500000000 0.707106762
q # 4 = 0.000000000 0.000000000 -0.707106762
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.707106762
PRINTING TIMING FROM PWSCF ROUTINES:
init_run : 1.73s CPU 1.80s WALL ( 3 calls)
electrons : 29.85s CPU 30.42s WALL ( 3 calls)
Called by init_run:
wfcinit : 0.33s CPU 0.35s WALL ( 3 calls)
wfcinit:atom : 0.02s CPU 0.02s WALL ( 220 calls)
wfcinit:wfcr : 2.25s CPU 2.36s WALL ( 220 calls)
potinit : 0.08s CPU 0.08s WALL ( 3 calls)
hinit0 : 1.06s CPU 1.07s WALL ( 3 calls)
Called by electrons:
c_bands : 29.85s CPU 30.40s WALL ( 3 calls)
v_of_rho : 0.08s CPU 0.10s WALL ( 4 calls)
v_h : 0.00s CPU 0.00s WALL ( 4 calls)
v_xc : 0.08s CPU 0.09s WALL ( 4 calls)
newd : 0.16s CPU 0.20s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.66s CPU 0.65s WALL ( 3896 calls)
cegterg : 27.21s CPU 27.64s WALL ( 230 calls)
Called by sum_band:
Called by *egterg:
h_psi : 401.44s CPU 409.57s WALL ( 122335 calls)
s_psi : 20.84s CPU 19.49s WALL ( 244546 calls)
g_psi : 0.05s CPU 0.11s WALL ( 3188 calls)
cdiaghg : 6.93s CPU 6.97s WALL ( 3408 calls)
cegterg:over : 1.24s CPU 1.24s WALL ( 3188 calls)
cegterg:upda : 0.70s CPU 0.70s WALL ( 3188 calls)
cegterg:last : 0.51s CPU 0.51s WALL ( 816 calls)
Called by h_psi:
h_psi:pot : 392.35s CPU 399.23s WALL ( 122335 calls)
h_psi:calbec : 14.10s CPU 12.97s WALL ( 122335 calls)
vloc_psi : 368.75s CPU 376.09s WALL ( 122335 calls)
add_vuspsi : 9.32s CPU 9.86s WALL ( 122335 calls)
vhpsi : 8.58s CPU 9.49s WALL ( 122335 calls)
General routines
calbec : 31.72s CPU 31.23s WALL ( 370091 calls)
fft : 2.88s CPU 3.03s WALL ( 2776 calls)
ffts : 0.15s CPU 0.16s WALL ( 1013 calls)
fftw : 383.91s CPU 383.10s WALL ( 3789346 calls)
interpolate : 0.18s CPU 0.22s WALL ( 368 calls)
davcio : 1.82s CPU 3.24s WALL ( 147273 calls)
Parallel routines
fft_scatt_xy : 26.29s CPU 31.20s WALL ( 3793135 calls)
fft_scatt_yz : 120.49s CPU 109.31s WALL ( 3793135 calls)
Hubbard U routines
vhpsi : 8.58s CPU 9.49s WALL ( 122335 calls)
init_vloc : 0.19s CPU 0.19s WALL ( 4 calls)
init_us_1 : 0.71s CPU 0.72s WALL ( 4 calls)
newd : 0.16s CPU 0.20s WALL ( 4 calls)
add_vuspsi : 9.32s CPU 9.86s WALL ( 122335 calls)
PRINTING TIMING FROM HP ROUTINES:
hp_setup_q : 0.56s CPU 0.70s WALL ( 4 calls)
hp_init_q : 0.44s CPU 0.46s WALL ( 4 calls)
hp_solve_lin : 501.10s CPU 512.96s WALL ( 4 calls)
hp_dvpsi_per : 0.20s CPU 0.22s WALL ( 3048 calls)
hp_dnsq : 0.61s CPU 0.94s WALL ( 88 calls)
hp_symdnsq : 0.01s CPU 0.02s WALL ( 88 calls)
hp_dnstot_su : 0.00s CPU 0.00s WALL ( 1 calls)
hp_rotate_dn : 0.00s CPU 0.00s WALL ( 8 calls)
hp_calc_chi : 0.00s CPU 0.00s WALL ( 1 calls)
hp_vpsifft : 15.39s CPU 16.02s WALL ( 2912 calls)
hp_ef_shift : 0.04s CPU 0.04s WALL ( 24 calls)
hp_run_nscf : 31.79s CPU 33.47s WALL ( 3 calls)
hp_psymdvscf : 11.12s CPU 11.12s WALL ( 88 calls)
PRINTING TIMING FROM LR MODULE:
ortho : 1.79s CPU 1.88s WALL ( 3048 calls)
cgsolve : 435.64s CPU 444.73s WALL ( 3048 calls)
ch_psi : 428.01s CPU 437.00s WALL ( 118697 calls)
incdrhoscf : 16.91s CPU 17.58s WALL ( 3048 calls)
localdos : 0.18s CPU 0.18s WALL ( 1 calls)
dv_of_drho : 2.49s CPU 2.56s WALL ( 88 calls)
mix_pot : 0.32s CPU 0.55s WALL ( 88 calls)
setup_dgc : 0.42s CPU 0.43s WALL ( 4 calls)
setup_dmuxc : 0.13s CPU 0.13s WALL ( 4 calls)
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 4 calls)
lr_orthoUwfc : 0.38s CPU 0.39s WALL ( 4 calls)
cft_wave : 14.73s CPU 14.98s WALL ( 144376 calls)
USPP ROUTINES:
newdq : 5.48s CPU 5.56s WALL ( 88 calls)
adddvscf : 1.24s CPU 1.21s WALL ( 2912 calls)
addusdbec : 0.64s CPU 0.63s WALL ( 3048 calls)
addusldos : 0.06s CPU 0.06s WALL ( 1 calls)
HP : 8m55.54s CPU 9m 9.74s WALL
This run was terminated on: 15:13:20 4Feb2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink