scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/HP/examples/example07/reference/Ni2MnGa.hp.Mn.step1.out

2131 lines
99 KiB
Plaintext
Raw Permalink Blame History

Program HP v.6.3 starts on 4Feb2019 at 15:29:24
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 : 1.79s CPU 1.91s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 1 iter # 1
Fermi energy shift (Ry) = 0.1736E+00 0.1623E-12
chi: 1 -0.5916327876
chi: 2 0.2044749190
chi: 3 0.2044749190
Average number of iter. to solve lin. system: 38.8
Total CPU time : 9.0 s
atom # 1 q point # 1 iter # 2
Fermi energy shift (Ry) = 0.5768E+00 0.9801E-09
chi: 1 1.0243100141 residue: 1.6159428018
chi: 2 -0.6257040934 residue: 0.8301790125
chi: 3 -0.6257040934 residue: 0.8301790125
Average number of iter. to solve lin. system: 16.4
Total CPU time : 12.7 s
atom # 1 q point # 1 iter # 3
Fermi energy shift (Ry) = 0.1025E+00 0.7017E-09
chi: 1 -0.1904848330 residue: 1.2147948472
chi: 2 0.0681770410 residue: 0.6938811345
chi: 3 0.0681770410 residue: 0.6938811345
Average number of iter. to solve lin. system: 15.6
Total CPU time : 16.1 s
atom # 1 q point # 1 iter # 4
Fermi energy shift (Ry) = 0.1746E+00 0.7733E-09
chi: 1 -0.1602511749 residue: 0.0302336581
chi: 2 0.0259414620 residue: 0.0422355791
chi: 3 0.0259414620 residue: 0.0422355791
Average number of iter. to solve lin. system: 16.9
Total CPU time : 20.0 s
atom # 1 q point # 1 iter # 5
Fermi energy shift (Ry) = 0.1721E+00 0.1135E-10
chi: 1 -0.1526602231 residue: 0.0075909518
chi: 2 0.0233398008 residue: 0.0026016612
chi: 3 0.0233398008 residue: 0.0026016612
Average number of iter. to solve lin. system: 15.8
Total CPU time : 23.7 s
atom # 1 q point # 1 iter # 6
Fermi energy shift (Ry) = 0.1719E+00 -0.3166E-10
chi: 1 -0.1467635147 residue: 0.0058967084
chi: 2 0.0202181157 residue: 0.0031216851
chi: 3 0.0202181157 residue: 0.0031216851
Average number of iter. to solve lin. system: 17.0
Total CPU time : 27.4 s
atom # 1 q point # 1 iter # 7
Fermi energy shift (Ry) = 0.1712E+00 0.1421E-10
chi: 1 -0.1496351488 residue: 0.0028716341
chi: 2 0.0207761278 residue: 0.0005580121
chi: 3 0.0207761278 residue: 0.0005580121
Average number of iter. to solve lin. system: 19.0
Total CPU time : 32.2 s
atom # 1 q point # 1 iter # 8
Fermi energy shift (Ry) = 0.1708E+00 0.8821E-11
chi: 1 -0.1507590654 residue: 0.0011239165
chi: 2 0.0211513487 residue: 0.0003752209
chi: 3 0.0211513487 residue: 0.0003752209
Average number of iter. to solve lin. system: 18.7
Total CPU time : 36.4 s
atom # 1 q point # 1 iter # 9
Fermi energy shift (Ry) = 0.1705E+00 0.3130E-11
chi: 1 -0.1509960147 residue: 0.0002369493
chi: 2 0.0212536201 residue: 0.0001022715
chi: 3 0.0212536201 residue: 0.0001022715
Average number of iter. to solve lin. system: 18.3
Total CPU time : 40.4 s
atom # 1 q point # 1 iter # 10
Fermi energy shift (Ry) = 0.1704E+00 0.3457E-11
chi: 1 -0.1510341488 residue: 0.0000381341
chi: 2 0.0212389410 residue: 0.0000146792
chi: 3 0.0212389410 residue: 0.0000146792
Average number of iter. to solve lin. system: 18.4
Total CPU time : 44.3 s
atom # 1 q point # 1 iter # 11
Fermi energy shift (Ry) = 0.1704E+00 0.2103E-11
chi: 1 -0.1509961451 residue: 0.0000380037
chi: 2 0.0212245955 residue: 0.0000143455
chi: 3 0.0212245955 residue: 0.0000143455
Average number of iter. to solve lin. system: 17.3
Total CPU time : 48.0 s
atom # 1 q point # 1 iter # 12
Fermi energy shift (Ry) = 0.1704E+00 0.2043E-11
chi: 1 -0.1510103685 residue: 0.0000142234
chi: 2 0.0212273128 residue: 0.0000027174
chi: 3 0.0212273128 residue: 0.0000027174
Average number of iter. to solve lin. system: 18.6
Total CPU time : 51.5 s
atom # 1 q point # 1 iter # 13
Fermi energy shift (Ry) = 0.1704E+00 0.1998E-11
chi: 1 -0.1510020729 residue: 0.0000082956
chi: 2 0.0212236042 residue: 0.0000037087
chi: 3 0.0212236042 residue: 0.0000037087
Average number of iter. to solve lin. system: 17.8
Total CPU time : 55.1 s
atom # 1 q point # 1 iter # 14
Fermi energy shift (Ry) = 0.1704E+00 0.1911E-11
chi: 1 -0.1510112167 residue: 0.0000091438
chi: 2 0.0212299075 residue: 0.0000063033
chi: 3 0.0212299075 residue: 0.0000063033
Average number of iter. to solve lin. system: 17.3
Total CPU time : 58.7 s
atom # 1 q point # 1 iter # 15
Fermi energy shift (Ry) = 0.1704E+00 0.1968E-11
chi: 1 -0.1510031987 residue: 0.0000080180
chi: 2 0.0212249989 residue: 0.0000049086
chi: 3 0.0212249989 residue: 0.0000049086
Average number of iter. to solve lin. system: 17.4
Total CPU time : 62.3 s
atom # 1 q point # 1 iter # 16
Fermi energy shift (Ry) = 0.1704E+00 0.1962E-11
chi: 1 -0.1510033484 residue: 0.0000001497
chi: 2 0.0212264869 residue: 0.0000014880
chi: 3 0.0212264869 residue: 0.0000014880
Average number of iter. to solve lin. system: 18.2
Total CPU time : 66.1 s
atom # 1 q point # 1 iter # 17
Fermi energy shift (Ry) = 0.1704E+00 0.2008E-11
chi: 1 -0.1510009683 residue: 0.0000023801
chi: 2 0.0212253538 residue: 0.0000011331
chi: 3 0.0212253538 residue: 0.0000011331
Average number of iter. to solve lin. system: 18.1
Total CPU time : 69.7 s
atom # 1 q point # 1 iter # 18
Fermi energy shift (Ry) = 0.1704E+00 0.1996E-11
chi: 1 -0.1509994860 residue: 0.0000014823
chi: 2 0.0212248267 residue: 0.0000005271
chi: 3 0.0212248267 residue: 0.0000005271
Average number of iter. to solve lin. system: 18.2
Total CPU time : 73.3 s
atom # 1 q point # 1 iter # 19
Fermi energy shift (Ry) = 0.1704E+00 0.1981E-11
chi: 1 -0.1509991287 residue: 0.0000003572
chi: 2 0.0212244675 residue: 0.0000003592
chi: 3 0.0212244675 residue: 0.0000003592
Average number of iter. to solve lin. system: 18.2
Total CPU time : 76.9 s
atom # 1 q point # 1 iter # 20
Fermi energy shift (Ry) = 0.1704E+00 0.1986E-11
chi: 1 -0.1509989581 residue: 0.0000001706
chi: 2 0.0212244698 residue: 0.0000000023
chi: 3 0.0212244698 residue: 0.0000000023
Average number of iter. to solve lin. system: 17.8
Total CPU time : 80.6 s
atom # 1 q point # 1 iter # 21
Fermi energy shift (Ry) = 0.1704E+00 0.1983E-11
chi: 1 -0.1509992695 residue: 0.0000003113
chi: 2 0.0212246953 residue: 0.0000002255
chi: 3 0.0212246953 residue: 0.0000002255
Average number of iter. to solve lin. system: 17.8
Total CPU time : 84.3 s
atom # 1 q point # 1 iter # 22
Fermi energy shift (Ry) = 0.1704E+00 0.1982E-11
chi: 1 -0.1509990078 residue: 0.0000002617
chi: 2 0.0212245401 residue: 0.0000001552
chi: 3 0.0212245401 residue: 0.0000001552
Average number of iter. to solve lin. system: 16.9
Total CPU time : 87.8 s
atom # 1 q point # 1 iter # 23
Fermi energy shift (Ry) = 0.1704E+00 0.1985E-11
chi: 1 -0.1509990034 residue: 0.0000000044
chi: 2 0.0212245542 residue: 0.0000000141
chi: 3 0.0212245542 residue: 0.0000000141
Average number of iter. to solve lin. system: 18.0
Total CPU time : 91.5 s
atom # 1 q point # 1 iter # 24
Fermi energy shift (Ry) = 0.1704E+00 0.1985E-11
chi: 1 -0.1509989993 residue: 0.0000000041
chi: 2 0.0212245503 residue: 0.0000000039
chi: 3 0.0212245503 residue: 0.0000000039
Average number of iter. to solve lin. system: 17.6
Total CPU time : 95.0 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
0.267 0.733 0.000 0.000 0.000
0.733 0.267 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 0.138 0.862 0.000
0.000 0.000 0.862 0.138 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
0.256 0.744 0.000 0.000 0.000
0.744 0.256 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 0.153 0.847 0.000
0.000 0.000 0.847 0.153 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
0.158 0.842 0.000 0.000 0.000
0.842 0.158 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 0.188 0.812 0.000
0.000 0.000 0.812 0.188 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 : 1m45.91s CPU 1m48.48s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 2 iter # 1
chi: 1 -0.8073508707
chi: 2 0.0276608413
chi: 3 -0.0276608413
Average number of iter. to solve lin. system: 42.8
Total CPU time : 121.9 s
atom # 1 q point # 2 iter # 2
chi: 1 2.1438028224 residue: 2.9511536930
chi: 2 0.4238724626 residue: 0.3962116213
chi: 3 -0.4238724626 residue: 0.3962116213
Average number of iter. to solve lin. system: 22.8
Total CPU time : 129.7 s
atom # 1 q point # 2 iter # 3
chi: 1 0.1324448310 residue: 2.0113579913
chi: 2 -0.4549167087 residue: 0.8787891714
chi: 3 0.4549167087 residue: 0.8787891714
Average number of iter. to solve lin. system: 19.6
Total CPU time : 136.5 s
atom # 1 q point # 2 iter # 4
chi: 1 -0.1527862763 residue: 0.2852311073
chi: 2 0.0785998629 residue: 0.5335165717
chi: 3 -0.0785998629 residue: 0.5335165717
Average number of iter. to solve lin. system: 21.0
Total CPU time : 144.3 s
atom # 1 q point # 2 iter # 5
chi: 1 -0.1637945170 residue: 0.0110082407
chi: 2 0.0218111922 residue: 0.0567886707
chi: 3 -0.0218111922 residue: 0.0567886707
Average number of iter. to solve lin. system: 19.6
Total CPU time : 152.2 s
atom # 1 q point # 2 iter # 6
chi: 1 -0.1593718128 residue: 0.0044227042
chi: 2 0.0112425994 residue: 0.0105685928
chi: 3 -0.0112425994 residue: 0.0105685928
Average number of iter. to solve lin. system: 22.3
Total CPU time : 160.3 s
atom # 1 q point # 2 iter # 7
chi: 1 -0.1577075619 residue: 0.0016642509
chi: 2 0.0115193306 residue: 0.0002767312
chi: 3 -0.0115193306 residue: 0.0002767312
Average number of iter. to solve lin. system: 21.7
Total CPU time : 167.8 s
atom # 1 q point # 2 iter # 8
chi: 1 -0.1605452967 residue: 0.0028377349
chi: 2 0.0133660303 residue: 0.0018466998
chi: 3 -0.0133660303 residue: 0.0018466998
Average number of iter. to solve lin. system: 24.5
Total CPU time : 176.1 s
atom # 1 q point # 2 iter # 9
chi: 1 -0.1606242749 residue: 0.0000789782
chi: 2 0.0131069768 residue: 0.0002590535
chi: 3 -0.0131069768 residue: 0.0002590535
Average number of iter. to solve lin. system: 24.0
Total CPU time : 185.0 s
atom # 1 q point # 2 iter # 10
chi: 1 -0.1611271293 residue: 0.0005028544
chi: 2 0.0133844182 residue: 0.0002774414
chi: 3 -0.0133844182 residue: 0.0002774414
Average number of iter. to solve lin. system: 25.4
Total CPU time : 193.8 s
atom # 1 q point # 2 iter # 11
chi: 1 -0.1610185388 residue: 0.0001085906
chi: 2 0.0132306233 residue: 0.0001537948
chi: 3 -0.0132306233 residue: 0.0001537948
Average number of iter. to solve lin. system: 20.9
Total CPU time : 201.5 s
atom # 1 q point # 2 iter # 12
chi: 1 -0.1610070934 residue: 0.0000114453
chi: 2 0.0132374921 residue: 0.0000068688
chi: 3 -0.0132374921 residue: 0.0000068688
Average number of iter. to solve lin. system: 24.5
Total CPU time : 210.1 s
atom # 1 q point # 2 iter # 13
chi: 1 -0.1609858790 residue: 0.0000212144
chi: 2 0.0132152304 residue: 0.0000222618
chi: 3 -0.0132152304 residue: 0.0000222618
Average number of iter. to solve lin. system: 23.7
Total CPU time : 219.2 s
atom # 1 q point # 2 iter # 14
chi: 1 -0.1609896729 residue: 0.0000037940
chi: 2 0.0132224228 residue: 0.0000071925
chi: 3 -0.0132224228 residue: 0.0000071925
Average number of iter. to solve lin. system: 24.5
Total CPU time : 229.3 s
atom # 1 q point # 2 iter # 15
chi: 1 -0.1610053018 residue: 0.0000156289
chi: 2 0.0132313028 residue: 0.0000088799
chi: 3 -0.0132313028 residue: 0.0000088799
Average number of iter. to solve lin. system: 25.9
Total CPU time : 239.1 s
atom # 1 q point # 2 iter # 16
chi: 1 -0.1610072324 residue: 0.0000019306
chi: 2 0.0132278398 residue: 0.0000034630
chi: 3 -0.0132278398 residue: 0.0000034630
Average number of iter. to solve lin. system: 24.6
Total CPU time : 248.4 s
atom # 1 q point # 2 iter # 17
chi: 1 -0.1610131653 residue: 0.0000059329
chi: 2 0.0132347233 residue: 0.0000068835
chi: 3 -0.0132347233 residue: 0.0000068835
Average number of iter. to solve lin. system: 24.1
Total CPU time : 258.0 s
atom # 1 q point # 2 iter # 18
chi: 1 -0.1610140404 residue: 0.0000008751
chi: 2 0.0132337762 residue: 0.0000009471
chi: 3 -0.0132337762 residue: 0.0000009471
Average number of iter. to solve lin. system: 23.9
Total CPU time : 267.6 s
atom # 1 q point # 2 iter # 19
chi: 1 -0.1610137286 residue: 0.0000003118
chi: 2 0.0132332163 residue: 0.0000005599
chi: 3 -0.0132332163 residue: 0.0000005599
Average number of iter. to solve lin. system: 24.6
Total CPU time : 277.2 s
atom # 1 q point # 2 iter # 20
chi: 1 -0.1610137740 residue: 0.0000000454
chi: 2 0.0132332444 residue: 0.0000000281
chi: 3 -0.0132332444 residue: 0.0000000281
Average number of iter. to solve lin. system: 25.7
Total CPU time : 286.8 s
atom # 1 q point # 2 iter # 21
chi: 1 -0.1610138592 residue: 0.0000000852
chi: 2 0.0132333230 residue: 0.0000000787
chi: 3 -0.0132333230 residue: 0.0000000787
Average number of iter. to solve lin. system: 26.2
Total CPU time : 297.3 s
atom # 1 q point # 2 iter # 22
chi: 1 -0.1610137745 residue: 0.0000000847
chi: 2 0.0132332477 residue: 0.0000000754
chi: 3 -0.0132332477 residue: 0.0000000754
Average number of iter. to solve lin. system: 25.4
Total CPU time : 306.5 s
atom # 1 q point # 2 iter # 23
chi: 1 -0.1610137860 residue: 0.0000000115
chi: 2 0.0132333235 residue: 0.0000000759
chi: 3 -0.0132333235 residue: 0.0000000759
Average number of iter. to solve lin. system: 24.8
Total CPU time : 316.1 s
atom # 1 q point # 2 iter # 24
chi: 1 -0.1610137671 residue: 0.0000000189
chi: 2 0.0132332824 residue: 0.0000000411
chi: 3 -0.0132332824 residue: 0.0000000411
Average number of iter. to solve lin. system: 23.5
Total CPU time : 324.7 s
atom # 1 q point # 2 iter # 25
chi: 1 -0.1610137739 residue: 0.0000000068
chi: 2 0.0132332881 residue: 0.0000000056
chi: 3 -0.0132332881 residue: 0.0000000056
Average number of iter. to solve lin. system: 24.0
Total CPU time : 332.8 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
Not all q points were considered. Stopping smoothly...
PRINTING TIMING FROM PWSCF ROUTINES:
init_run : 0.67s CPU 0.74s WALL ( 1 calls)
electrons : 11.97s CPU 12.09s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.21s CPU 0.28s WALL ( 1 calls)
wfcinit:atom : 0.01s CPU 0.01s WALL ( 96 calls)
wfcinit:wfcr : 0.87s CPU 0.89s WALL ( 96 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.33s CPU 0.33s WALL ( 1 calls)
Called by electrons:
c_bands : 11.97s CPU 12.09s WALL ( 1 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 2 calls)
v_h : 0.00s CPU 0.00s WALL ( 2 calls)
v_xc : 0.04s CPU 0.04s WALL ( 2 calls)
newd : 0.10s CPU 0.12s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.38s CPU 0.37s WALL ( 2238 calls)
cegterg : 10.93s CPU 11.02s WALL ( 102 calls)
Called by sum_band:
Called by *egterg:
h_psi : 246.18s CPU 251.45s WALL ( 75049 calls)
s_psi : 12.64s CPU 11.88s WALL ( 150502 calls)
g_psi : 0.02s CPU 0.05s WALL ( 1440 calls)
cdiaghg : 3.06s CPU 3.08s WALL ( 1536 calls)
cegterg:over : 0.47s CPU 0.47s WALL ( 1440 calls)
cegterg:upda : 0.30s CPU 0.30s WALL ( 1440 calls)
cegterg:last : 0.22s CPU 0.22s WALL ( 362 calls)
Called by h_psi:
h_psi:pot : 240.14s CPU 244.67s WALL ( 75049 calls)
h_psi:calbec : 8.74s CPU 8.13s WALL ( 75049 calls)
vloc_psi : 225.68s CPU 230.36s WALL ( 75049 calls)
add_vuspsi : 5.63s CPU 5.98s WALL ( 75049 calls)
vhpsi : 5.74s CPU 6.28s WALL ( 75049 calls)
General routines
calbec : 20.38s CPU 20.12s WALL ( 227475 calls)
fft : 1.85s CPU 1.90s WALL ( 1583 calls)
ffts : 0.12s CPU 0.14s WALL ( 849 calls)
fftw : 234.56s CPU 234.26s WALL ( 2307810 calls)
interpolate : 0.10s CPU 0.12s WALL ( 204 calls)
davcio : 1.07s CPU 1.51s WALL ( 89803 calls)
Parallel routines
fft_scatt_xy : 15.68s CPU 18.79s WALL ( 2310242 calls)
fft_scatt_yz : 77.79s CPU 70.91s WALL ( 2310242 calls)
Hubbard U routines
vhpsi : 5.74s CPU 6.28s WALL ( 75049 calls)
init_vloc : 0.09s CPU 0.09s WALL ( 2 calls)
init_us_1 : 0.32s CPU 0.34s WALL ( 2 calls)
newd : 0.10s CPU 0.12s WALL ( 2 calls)
add_vuspsi : 5.63s CPU 5.98s WALL ( 75049 calls)
PRINTING TIMING FROM HP ROUTINES:
hp_setup_q : 0.21s CPU 0.22s WALL ( 2 calls)
hp_init_q : 0.25s CPU 0.29s WALL ( 2 calls)
hp_solve_lin : 310.07s CPU 317.44s WALL ( 2 calls)
hp_dvpsi_per : 0.12s CPU 0.13s WALL ( 1824 calls)
hp_dnsq : 0.30s CPU 0.40s WALL ( 49 calls)
hp_symdnsq : 0.01s CPU 0.01s WALL ( 49 calls)
hp_vpsifft : 9.34s CPU 9.71s WALL ( 1750 calls)
hp_ef_shift : 0.04s CPU 0.04s WALL ( 24 calls)
hp_run_nscf : 12.75s CPU 13.16s WALL ( 1 calls)
hp_psymdvscf : 5.63s CPU 5.65s WALL ( 49 calls)
PRINTING TIMING FROM LR MODULE:
ortho : 1.04s CPU 1.10s WALL ( 1824 calls)
cgsolve : 272.75s CPU 278.86s WALL ( 1824 calls)
ch_psi : 267.50s CPU 273.62s WALL ( 73411 calls)
incdrhoscf : 10.21s CPU 10.65s WALL ( 1824 calls)
localdos : 0.17s CPU 0.18s WALL ( 1 calls)
dv_of_drho : 1.54s CPU 1.55s WALL ( 49 calls)
mix_pot : 0.17s CPU 0.28s WALL ( 49 calls)
setup_dgc : 0.17s CPU 0.17s WALL ( 2 calls)
setup_dmuxc : 0.04s CPU 0.04s WALL ( 2 calls)
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 2 calls)
lr_orthoUwfc : 0.18s CPU 0.22s WALL ( 2 calls)
cft_wave : 8.92s CPU 9.08s WALL ( 86646 calls)
USPP ROUTINES:
newdq : 2.79s CPU 2.87s WALL ( 49 calls)
adddvscf : 0.77s CPU 0.75s WALL ( 1750 calls)
addusdbec : 0.39s CPU 0.39s WALL ( 1824 calls)
addusldos : 0.06s CPU 0.06s WALL ( 1 calls)
HP : 5m24.92s CPU 5m32.82s WALL
This run was terminated on: 15:34:57 4Feb2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink