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Program HP v.6.3 starts on 6Sep2018 at 14: 8: 8
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_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/NiO.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 Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 204 101 30 4135 1452 239
Max 205 102 31 4137 1455 241
Sum 1635 813 241 33087 11627 1919
Generating pointlists ...
new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 1
new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 2
new r_m : 0.2063 (alat units) 1.6253 (a.u.) for type 3
Check: negative core charge= -0.000039
--- in v_hubbard ---
Hubbard energy 0.0000
-------
bravais-lattice index = 0
lattice parameter (alat) = 7.8800 (a.u.)
unit-cell volume = 244.6519 (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) = 9.65099 celldm(2) = 0.00000 celldm(3) = 0.00000
celldm(4) = 0.83333 celldm(5) = 0.00000 celldm(6) = 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.5000 0.5000 )
a(2) = ( 0.5000 1.0000 0.5000 )
a(3) = ( 0.5000 0.5000 1.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.5000 -0.5000 -0.5000 )
b(2) = ( -0.5000 1.5000 -0.5000 )
b(3) = ( -0.5000 -0.5000 1.5000 )
Atoms inside the unit cell (Cartesian axes):
site n. atom mass positions (alat units)
1 Ni1 58.6930 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Ni2 58.6930 tau( 2) = ( 0.50000 0.50000 0.00000 )
3 O 16.0000 tau( 3) = ( 0.50000 0.00000 0.00000 )
4 O 16.0000 tau( 4) = ( 1.00000 0.50000 0.00000 )
Atom which will be perturbed:
1 Ni1 58.6930 tau( 1) = ( 0.00000 0.00000 0.00000 )
=====================================================================
PERTURBED ATOM # 1
site n. atom mass positions (alat units)
1 Ni1 58.6930 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 0.250000000 0.250000000 -0.750000000 0.375000000
3 0.500000000 -0.500000000 -0.500000000 0.375000000
4 -0.250000000 -0.250000000 -0.250000000 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 = 12
+ 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 [1,-1,0]
cryst. s( 2) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 2) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 3) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 3) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 4 180 deg rotation - cart. axis [0,1,-1]
cryst. s( 4) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 120 deg rotation - cart. axis [1,1,1]
cryst. s( 6) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 6) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 8) = ( 0 1 0 )
( 1 0 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 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(10) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(10) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 11 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(11) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(11) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(12) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
This transformation sends q -> -q+G
isym = 13 identity
cryst. s(13) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 629.1478 ( 4136 G-vectors) FFT grid: ( 64, 64, 64)
G cutoff = 314.5739 ( 1455 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 8
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
k ( 3) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
k ( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k ( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 6) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
k ( 7) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
k ( 8) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.3750000
k ( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
k ( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.3750000
k ( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
k ( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 1.25s CPU 1.27s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 1 iter # 1
chi: 1 -0.2771266719
chi: 2 0.1372110107
Average number of iter. to solve lin. system: 18.9
Total CPU time : 2.5 s
atom # 1 q point # 1 iter # 2
chi: 1 0.3418299663 residue: 0.6189566382
chi: 2 -0.3622685891 residue: 0.4994795998
Average number of iter. to solve lin. system: 12.1
Total CPU time : 3.4 s
atom # 1 q point # 1 iter # 3
chi: 1 -0.0738274423 residue: 0.4156574086
chi: 2 0.0307298662 residue: 0.3929984553
Average number of iter. to solve lin. system: 11.0
Total CPU time : 4.4 s
atom # 1 q point # 1 iter # 4
chi: 1 -0.0815510721 residue: 0.0077236298
chi: 2 0.0125016651 residue: 0.0182282011
Average number of iter. to solve lin. system: 12.0
Total CPU time : 5.4 s
atom # 1 q point # 1 iter # 5
chi: 1 -0.0800279987 residue: 0.0015230734
chi: 2 0.0117514081 residue: 0.0007502570
Average number of iter. to solve lin. system: 11.5
Total CPU time : 6.3 s
atom # 1 q point # 1 iter # 6
chi: 1 -0.0785408478 residue: 0.0014871509
chi: 2 0.0101580390 residue: 0.0015933691
Average number of iter. to solve lin. system: 12.5
Total CPU time : 7.3 s
atom # 1 q point # 1 iter # 7
chi: 1 -0.0790466158 residue: 0.0005057681
chi: 2 0.0104106995 residue: 0.0002526605
Average number of iter. to solve lin. system: 12.6
Total CPU time : 8.3 s
atom # 1 q point # 1 iter # 8
chi: 1 -0.0792062323 residue: 0.0001596165
chi: 2 0.0103067250 residue: 0.0001039745
Average number of iter. to solve lin. system: 13.1
Total CPU time : 9.3 s
atom # 1 q point # 1 iter # 9
chi: 1 -0.0792379785 residue: 0.0000317461
chi: 2 0.0102705132 residue: 0.0000362118
Average number of iter. to solve lin. system: 12.9
Total CPU time : 10.3 s
atom # 1 q point # 1 iter # 10
chi: 1 -0.0792419723 residue: 0.0000039938
chi: 2 0.0102501353 residue: 0.0000203779
Average number of iter. to solve lin. system: 13.1
Total CPU time : 11.3 s
atom # 1 q point # 1 iter # 11
chi: 1 -0.0792473984 residue: 0.0000054261
chi: 2 0.0102511135 residue: 0.0000009781
Average number of iter. to solve lin. system: 12.9
Total CPU time : 12.3 s
atom # 1 q point # 1 iter # 12
chi: 1 -0.0792455430 residue: 0.0000018555
chi: 2 0.0102472753 residue: 0.0000038381
Average number of iter. to solve lin. system: 13.1
Total CPU time : 13.3 s
atom # 1 q point # 1 iter # 13
chi: 1 -0.0792470266 residue: 0.0000014837
chi: 2 0.0102506771 residue: 0.0000034017
Average number of iter. to solve lin. system: 12.1
Total CPU time : 14.3 s
atom # 1 q point # 1 iter # 14
chi: 1 -0.0792450438 residue: 0.0000019828
chi: 2 0.0102505381 residue: 0.0000001389
Average number of iter. to solve lin. system: 12.8
Total CPU time : 15.3 s
atom # 1 q point # 1 iter # 15
chi: 1 -0.0792452199 residue: 0.0000001761
chi: 2 0.0102505522 residue: 0.0000000140
Average number of iter. to solve lin. system: 12.5
Total CPU time : 16.3 s
atom # 1 q point # 1 iter # 16
chi: 1 -0.0792451900 residue: 0.0000000299
chi: 2 0.0102507497 residue: 0.0000001976
Average number of iter. to solve lin. system: 12.5
Total CPU time : 17.3 s
atom # 1 q point # 1 iter # 17
chi: 1 -0.0792452589 residue: 0.0000000689
chi: 2 0.0102507241 residue: 0.0000000256
Average number of iter. to solve lin. system: 12.8
Total CPU time : 18.3 s
atom # 1 q point # 1 iter # 18
chi: 1 -0.0792452921 residue: 0.0000000332
chi: 2 0.0102507036 residue: 0.0000000206
Average number of iter. to solve lin. system: 12.5
Total CPU time : 19.2 s
atom # 1 q point # 1 iter # 19
chi: 1 -0.0792452937 residue: 0.0000000017
chi: 2 0.0102506441 residue: 0.0000000595
Average number of iter. to solve lin. system: 13.5
Total CPU time : 20.3 s
atom # 1 q point # 1 iter # 20
chi: 1 -0.0792453153 residue: 0.0000000216
chi: 2 0.0102506733 residue: 0.0000000292
Average number of iter. to solve lin. system: 12.0
Total CPU time : 21.2 s
atom # 1 q point # 1 iter # 21
chi: 1 -0.0792452997 residue: 0.0000000156
chi: 2 0.0102506669 residue: 0.0000000064
Average number of iter. to solve lin. system: 13.1
Total CPU time : 22.2 s
atom # 1 q point # 1 iter # 22
chi: 1 -0.0792453051 residue: 0.0000000054
chi: 2 0.0102506654 residue: 0.0000000015
Average number of iter. to solve lin. system: 12.5
Total CPU time : 23.2 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 2 = ( 0.2500000 0.2500000 -0.7500000 )
=-------------------------------------------------------------=
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 204 101 35 4135 1452 307
Max 205 102 36 4137 1455 309
Sum 1635 813 287 33087 11627 2467
bravais-lattice index = 0
lattice parameter (alat) = 7.8800 a.u.
unit-cell volume = 244.6519 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00 (up: 16.00, down: 16.00)
number of Kohn-Sham states= 20
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 9.650990 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.833333 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.500000 0.500000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 0.500000 0.500000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.500000 -0.500000 -0.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( -0.500000 -0.500000 1.500000 )
PseudoPot. # 1 for Ni read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: d3d36c0e5f066765d78aba9293461953
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. # 2 for Ni read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: d3d36c0e5f066765d78aba9293461953
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 O read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: bd3a94f595980770d88934e89ba8e519
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni1 10.00 58.69300 Ni( 1.00)
Ni2 10.00 58.69300 Ni( 1.00)
O 6.00 16.00000 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Ni1 0.000
Ni2 0.000
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ni1 2 0.0000 0.0000 0.0000 0.0000
Ni2 2 0.0000 0.0000 0.0000 0.0000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni2 tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 O tau( 3) = ( 0.5000000 0.0000000 0.0000000 )
4 O tau( 4) = ( 1.0000000 0.5000000 0.0000000 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
k( 4) = ( 0.5000000 0.5000000 -1.5000000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k( 6) = ( 0.7500000 -0.2500000 -1.2500000), wk = 0.0000000
k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k( 8) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k( 9) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.2500000
k( 10) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k( 11) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 12) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
Dense grid: 33087 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 11627 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 22.47 MB
Estimated total dynamical RAM > 179.78 MB
Generating pointlists ...
Check: negative core charge= -0.000039
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/NiO.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) = 4.84500 3.66463 8.50963
spin 1
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.097 0.903 0.000 0.000 0.000
0.000 0.000 0.333 0.175 0.492
0.000 0.000 0.333 0.158 0.508
0.903 0.097 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.022 0.978 0.000 0.000 0.000
0.000 0.000 0.172 0.495 0.333
0.000 0.000 0.162 0.505 0.333
0.978 0.022 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.180375
atom 2 Tr[ns(na)] (up, down, total) = 3.66463 4.84500 8.50963
spin 1
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.016 0.984 0.000 0.000 0.000
0.000 0.000 0.129 0.538 0.333
0.000 0.000 0.208 0.459 0.333
0.984 0.016 0.000 0.000 0.000
0.000 0.000 0.664 0.003 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
spin 2
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.077 0.923 0.000 0.000 0.000
0.000 0.000 0.333 0.166 0.500
0.000 0.000 0.333 0.167 0.500
0.923 0.077 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.180375
N of occupied +U levels = 17.019267
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 26 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 14.7
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 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.5000 0.5000-1.5000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.7500-0.2500-1.2500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k = 0.0000 0.0000-1.0000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.2500-0.7500 0.2500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k =-0.5000-0.5000 0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.5000 0.5000-1.5000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.7500-0.2500-1.2500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k = 0.0000 0.0000-1.0000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.2500-0.7500 0.2500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k =-0.5000-0.5000 0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
highest occupied, lowest unoccupied level (ev): 11.4359 12.5395
Writing output data file NiO.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 [1,-1,0]
cryst. s( 2) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 2) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 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 [1,-1,0]
cryst. s( 4) = ( 0 1 0 )
( 1 0 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 )
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 = 629.1478 ( 4136 G-vectors) FFT grid: ( 64, 64, 64)
G cutoff = 314.5739 ( 1455 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 24
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0000000
k ( 3) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
k ( 4) = ( 0.5000000 0.5000000 -1.5000000), wk = 0.0000000
k ( 5) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 6) = ( 0.7500000 -0.2500000 -1.2500000), wk = 0.0000000
k ( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k ( 8) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 9) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.2500000
k ( 10) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 11) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k ( 12) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 13) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 14) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0000000
k ( 15) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000
k ( 16) = ( 0.5000000 0.5000000 -1.5000000), wk = 0.0000000
k ( 17) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 18) = ( 0.7500000 -0.2500000 -1.2500000), wk = 0.0000000
k ( 19) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k ( 20) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 21) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.2500000
k ( 22) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 23) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k ( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k ( 4) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 6) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 8) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
k ( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.1250000
k ( 12) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 13) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 14) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 15) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k ( 16) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 17) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 18) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 19) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 20) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 21) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000
k ( 22) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.1250000
k ( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 25.48s CPU 26.03s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 2 iter # 1
chi: 1 -0.5360436311
chi: 2 0.0000000000
Average number of iter. to solve lin. system: 19.8
Total CPU time : 27.5 s
atom # 1 q point # 2 iter # 2
chi: 1 1.1692846953 residue: 1.7053283264
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 13.9
Total CPU time : 28.7 s
atom # 1 q point # 2 iter # 3
chi: 1 -0.1095759747 residue: 1.2788606699
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 12.2
Total CPU time : 29.9 s
atom # 1 q point # 2 iter # 4
chi: 1 -0.1159104146 residue: 0.0063344399
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 13.3
Total CPU time : 31.1 s
atom # 1 q point # 2 iter # 5
chi: 1 -0.1088404274 residue: 0.0070699872
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 12.2
Total CPU time : 32.2 s
atom # 1 q point # 2 iter # 6
chi: 1 -0.1031849332 residue: 0.0056554942
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 13.2
Total CPU time : 33.4 s
atom # 1 q point # 2 iter # 7
chi: 1 -0.1039169850 residue: 0.0007320519
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 14.8
Total CPU time : 34.6 s
atom # 1 q point # 2 iter # 8
chi: 1 -0.1038147894 residue: 0.0001021956
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 13.9
Total CPU time : 35.8 s
atom # 1 q point # 2 iter # 9
chi: 1 -0.1039534909 residue: 0.0001387015
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 15.2
Total CPU time : 37.1 s
atom # 1 q point # 2 iter # 10
chi: 1 -0.1039432147 residue: 0.0000102762
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 14.1
Total CPU time : 38.4 s
atom # 1 q point # 2 iter # 11
chi: 1 -0.1039431146 residue: 0.0000001001
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 15.8
Total CPU time : 39.7 s
atom # 1 q point # 2 iter # 12
chi: 1 -0.1039585292 residue: 0.0000154146
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 13.9
Total CPU time : 40.9 s
atom # 1 q point # 2 iter # 13
chi: 1 -0.1039556330 residue: 0.0000028963
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 14.8
Total CPU time : 42.2 s
atom # 1 q point # 2 iter # 14
chi: 1 -0.1039547468 residue: 0.0000008861
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 14.7
Total CPU time : 43.4 s
atom # 1 q point # 2 iter # 15
chi: 1 -0.1039539510 residue: 0.0000007959
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 14.7
Total CPU time : 44.7 s
atom # 1 q point # 2 iter # 16
chi: 1 -0.1039533313 residue: 0.0000006197
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 15.2
Total CPU time : 45.9 s
atom # 1 q point # 2 iter # 17
chi: 1 -0.1039535499 residue: 0.0000002186
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 14.1
Total CPU time : 47.2 s
atom # 1 q point # 2 iter # 18
chi: 1 -0.1039534252 residue: 0.0000001247
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 14.2
Total CPU time : 48.4 s
atom # 1 q point # 2 iter # 19
chi: 1 -0.1039535919 residue: 0.0000001667
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 14.9
Total CPU time : 49.7 s
atom # 1 q point # 2 iter # 20
chi: 1 -0.1039535975 residue: 0.0000000057
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 14.7
Total CPU time : 51.0 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 3 = ( 0.5000000 -0.5000000 -0.5000000 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 204 101 35 4135 1452 307
Max 205 102 36 4137 1455 309
Sum 1635 813 287 33087 11627 2467
bravais-lattice index = 0
lattice parameter (alat) = 7.8800 a.u.
unit-cell volume = 244.6519 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00 (up: 16.00, down: 16.00)
number of Kohn-Sham states= 20
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 9.650990 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.833333 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.500000 0.500000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 0.500000 0.500000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.500000 -0.500000 -0.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( -0.500000 -0.500000 1.500000 )
PseudoPot. # 1 for Ni read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: d3d36c0e5f066765d78aba9293461953
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. # 2 for Ni read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: d3d36c0e5f066765d78aba9293461953
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 O read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: bd3a94f595980770d88934e89ba8e519
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni1 10.00 58.69300 Ni( 1.00)
Ni2 10.00 58.69300 Ni( 1.00)
O 6.00 16.00000 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Ni1 0.000
Ni2 0.000
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ni1 2 0.0000 0.0000 0.0000 0.0000
Ni2 2 0.0000 0.0000 0.0000 0.0000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni2 tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 O tau( 3) = ( 0.5000000 0.0000000 0.0000000 )
4 O tau( 4) = ( 1.0000000 0.5000000 0.0000000 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000
k( 4) = ( 0.7500000 -0.2500000 -1.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k( 6) = ( 1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k( 9) = ( -0.7500000 0.2500000 0.2500000), wk = 0.1250000
k( 10) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k( 11) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
k( 12) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
Dense grid: 33087 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 11627 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 22.48 MB
Estimated total dynamical RAM > 179.83 MB
Generating pointlists ...
Check: negative core charge= -0.000039
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/NiO.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) = 4.84500 3.66463 8.50963
spin 1
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.097 0.903 0.000 0.000 0.000
0.000 0.000 0.333 0.175 0.492
0.000 0.000 0.333 0.158 0.508
0.903 0.097 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.022 0.978 0.000 0.000 0.000
0.000 0.000 0.172 0.495 0.333
0.000 0.000 0.162 0.505 0.333
0.978 0.022 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.180375
atom 2 Tr[ns(na)] (up, down, total) = 3.66463 4.84500 8.50963
spin 1
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.016 0.984 0.000 0.000 0.000
0.000 0.000 0.129 0.538 0.333
0.000 0.000 0.208 0.459 0.333
0.984 0.016 0.000 0.000 0.000
0.000 0.000 0.664 0.003 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
spin 2
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.077 0.923 0.000 0.000 0.000
0.000 0.000 0.333 0.166 0.500
0.000 0.000 0.333 0.167 0.500
0.923 0.077 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.180375
N of occupied +U levels = 17.019267
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 26 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 14.7
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 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.7500-0.2500-1.2500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 1.0000-1.0000-1.0000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k = 0.2500-0.7500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k =-0.7500 0.2500 0.2500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k =-0.5000-0.5000 0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.0000-1.0000 0.0000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.7500-0.2500-1.2500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 1.0000-1.0000-1.0000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k = 0.2500-0.7500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k =-0.7500 0.2500 0.2500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k =-0.5000-0.5000 0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.0000-1.0000 0.0000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
highest occupied, lowest unoccupied level (ev): 11.4359 12.5395
Writing output data file NiO.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 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 [0,1,-1]
cryst. s( 3) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s( 4) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
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 = 629.1478 ( 4136 G-vectors) FFT grid: ( 64, 64, 64)
G cutoff = 314.5739 ( 1455 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 24
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 3) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000
k ( 4) = ( 0.7500000 -0.2500000 -1.2500000), wk = 0.0000000
k ( 5) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 6) = ( 1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k ( 8) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k ( 9) = ( -0.7500000 0.2500000 0.2500000), wk = 0.1250000
k ( 10) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 11) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
k ( 12) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k ( 13) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 14) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 15) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000
k ( 16) = ( 0.7500000 -0.2500000 -1.2500000), wk = 0.0000000
k ( 17) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 18) = ( 1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 19) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k ( 20) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k ( 21) = ( -0.7500000 0.2500000 0.2500000), wk = 0.1250000
k ( 22) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 23) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
k ( 24) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k ( 4) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 6) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 8) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.1250000
k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000
k ( 12) = ( -0.5000000 -1.0000000 -0.5000000), wk = 0.0000000
k ( 13) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 15) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k ( 16) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 17) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 18) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 19) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 20) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.1250000
k ( 22) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000
k ( 24) = ( -0.5000000 -1.0000000 -0.5000000), wk = 0.0000000
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 52.55s CPU 53.65s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 3 iter # 1
chi: 1 -0.3960979217
chi: 2 -0.1217356468
Average number of iter. to solve lin. system: 20.0
Total CPU time : 55.2 s
atom # 1 q point # 3 iter # 2
chi: 1 0.6609443495 residue: 1.0570422712
chi: 2 0.5407764648 residue: 0.6625121116
Average number of iter. to solve lin. system: 14.7
Total CPU time : 56.4 s
atom # 1 q point # 3 iter # 3
chi: 1 -0.0768783665 residue: 0.7378227161
chi: 2 -0.0780847825 residue: 0.6188612473
Average number of iter. to solve lin. system: 13.1
Total CPU time : 57.6 s
atom # 1 q point # 3 iter # 4
chi: 1 -0.1021893759 residue: 0.0253110094
chi: 2 -0.0000636594 residue: 0.0780211231
Average number of iter. to solve lin. system: 13.8
Total CPU time : 58.8 s
atom # 1 q point # 3 iter # 5
chi: 1 -0.0983850727 residue: 0.0038043032
chi: 2 -0.0010658702 residue: 0.0010022108
Average number of iter. to solve lin. system: 13.2
Total CPU time : 60.0 s
atom # 1 q point # 3 iter # 6
chi: 1 -0.0941968737 residue: 0.0041881990
chi: 2 -0.0013842203 residue: 0.0003183501
Average number of iter. to solve lin. system: 14.2
Total CPU time : 61.2 s
atom # 1 q point # 3 iter # 7
chi: 1 -0.0943017046 residue: 0.0001048309
chi: 2 -0.0012080393 residue: 0.0001761810
Average number of iter. to solve lin. system: 15.3
Total CPU time : 62.5 s
atom # 1 q point # 3 iter # 8
chi: 1 -0.0944307287 residue: 0.0001290241
chi: 2 -0.0010691179 residue: 0.0001389214
Average number of iter. to solve lin. system: 15.9
Total CPU time : 63.8 s
atom # 1 q point # 3 iter # 9
chi: 1 -0.0947189353 residue: 0.0002882066
chi: 2 -0.0009084290 residue: 0.0001606889
Average number of iter. to solve lin. system: 15.9
Total CPU time : 65.2 s
atom # 1 q point # 3 iter # 10
chi: 1 -0.0947980743 residue: 0.0000791390
chi: 2 -0.0009985810 residue: 0.0000901519
Average number of iter. to solve lin. system: 15.2
Total CPU time : 66.5 s
atom # 1 q point # 3 iter # 11
chi: 1 -0.0947444004 residue: 0.0000536739
chi: 2 -0.0008906495 residue: 0.0001079314
Average number of iter. to solve lin. system: 13.8
Total CPU time : 67.7 s
atom # 1 q point # 3 iter # 12
chi: 1 -0.0948284545 residue: 0.0000840540
chi: 2 -0.0008600592 residue: 0.0000305903
Average number of iter. to solve lin. system: 16.1
Total CPU time : 69.0 s
atom # 1 q point # 3 iter # 13
chi: 1 -0.0948298405 residue: 0.0000013860
chi: 2 -0.0008696455 residue: 0.0000095863
Average number of iter. to solve lin. system: 14.3
Total CPU time : 70.2 s
atom # 1 q point # 3 iter # 14
chi: 1 -0.0948332806 residue: 0.0000034401
chi: 2 -0.0008739754 residue: 0.0000043299
Average number of iter. to solve lin. system: 14.2
Total CPU time : 71.5 s
atom # 1 q point # 3 iter # 15
chi: 1 -0.0948381810 residue: 0.0000049005
chi: 2 -0.0008740936 residue: 0.0000001182
Average number of iter. to solve lin. system: 15.7
Total CPU time : 72.8 s
atom # 1 q point # 3 iter # 16
chi: 1 -0.0948354887 residue: 0.0000026923
chi: 2 -0.0008747734 residue: 0.0000006798
Average number of iter. to solve lin. system: 15.2
Total CPU time : 74.1 s
atom # 1 q point # 3 iter # 17
chi: 1 -0.0948373022 residue: 0.0000018134
chi: 2 -0.0008745911 residue: 0.0000001823
Average number of iter. to solve lin. system: 15.5
Total CPU time : 75.4 s
atom # 1 q point # 3 iter # 18
chi: 1 -0.0948366666 residue: 0.0000006356
chi: 2 -0.0008742797 residue: 0.0000003114
Average number of iter. to solve lin. system: 14.8
Total CPU time : 76.6 s
atom # 1 q point # 3 iter # 19
chi: 1 -0.0948366888 residue: 0.0000000222
chi: 2 -0.0008744545 residue: 0.0000001747
Average number of iter. to solve lin. system: 14.2
Total CPU time : 77.9 s
atom # 1 q point # 3 iter # 20
chi: 1 -0.0948363964 residue: 0.0000002923
chi: 2 -0.0008746188 residue: 0.0000001643
Average number of iter. to solve lin. system: 15.8
Total CPU time : 79.2 s
atom # 1 q point # 3 iter # 21
chi: 1 -0.0948361535 residue: 0.0000002429
chi: 2 -0.0008750522 residue: 0.0000004334
Average number of iter. to solve lin. system: 15.8
Total CPU time : 80.5 s
atom # 1 q point # 3 iter # 22
chi: 1 -0.0948360863 residue: 0.0000000672
chi: 2 -0.0008750841 residue: 0.0000000319
Average number of iter. to solve lin. system: 15.2
Total CPU time : 81.8 s
atom # 1 q point # 3 iter # 23
chi: 1 -0.0948358672 residue: 0.0000002191
chi: 2 -0.0008749937 residue: 0.0000000904
Average number of iter. to solve lin. system: 15.5
Total CPU time : 83.1 s
atom # 1 q point # 3 iter # 24
chi: 1 -0.0948359228 residue: 0.0000000557
chi: 2 -0.0008751170 residue: 0.0000001233
Average number of iter. to solve lin. system: 14.8
Total CPU time : 84.4 s
atom # 1 q point # 3 iter # 25
chi: 1 -0.0948358744 residue: 0.0000000484
chi: 2 -0.0008750391 residue: 0.0000000779
Average number of iter. to solve lin. system: 15.7
Total CPU time : 85.7 s
atom # 1 q point # 3 iter # 26
chi: 1 -0.0948358892 residue: 0.0000000148
chi: 2 -0.0008750535 residue: 0.0000000144
Average number of iter. to solve lin. system: 14.9
Total CPU time : 86.9 s
atom # 1 q point # 3 iter # 27
chi: 1 -0.0948358748 residue: 0.0000000144
chi: 2 -0.0008750634 residue: 0.0000000100
Average number of iter. to solve lin. system: 15.8
Total CPU time : 88.3 s
atom # 1 q point # 3 iter # 28
chi: 1 -0.0948358783 residue: 0.0000000035
chi: 2 -0.0008750769 residue: 0.0000000135
Average number of iter. to solve lin. system: 15.6
Total CPU time : 89.6 s
atom # 1 q point # 3 iter # 29
chi: 1 -0.0948358737 residue: 0.0000000045
chi: 2 -0.0008750776 residue: 0.0000000006
Average number of iter. to solve lin. system: 15.0
Total CPU time : 90.8 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 4 = ( -0.2500000 -0.2500000 -0.2500000 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 204 101 32 4135 1452 261
Max 205 102 33 4137 1455 262
Sum 1635 813 261 33087 11627 2093
bravais-lattice index = 0
lattice parameter (alat) = 7.8800 a.u.
unit-cell volume = 244.6519 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00 (up: 16.00, down: 16.00)
number of Kohn-Sham states= 20
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 9.650990 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.833333 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.500000 0.500000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 0.500000 0.500000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.500000 -0.500000 -0.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( -0.500000 -0.500000 1.500000 )
PseudoPot. # 1 for Ni read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: d3d36c0e5f066765d78aba9293461953
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. # 2 for Ni read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: d3d36c0e5f066765d78aba9293461953
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 O read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: bd3a94f595980770d88934e89ba8e519
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni1 10.00 58.69300 Ni( 1.00)
Ni2 10.00 58.69300 Ni( 1.00)
O 6.00 16.00000 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Ni1 0.000
Ni2 0.000
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ni1 2 0.0000 0.0000 0.0000 0.0000
Ni2 2 0.0000 0.0000 0.0000 0.0000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni2 tau( 2) = ( 0.5000000 0.5000000 0.0000000 )
3 O tau( 3) = ( 0.5000000 0.0000000 0.0000000 )
4 O tau( 4) = ( 1.0000000 0.5000000 0.0000000 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k( 3) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
k( 4) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
k( 6) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
Dense grid: 33087 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 11627 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 22.38 MB
Estimated total dynamical RAM > 179.01 MB
Generating pointlists ...
Check: negative core charge= -0.000039
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/NiO.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) = 4.84500 3.66463 8.50963
spin 1
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.097 0.903 0.000 0.000 0.000
0.000 0.000 0.333 0.175 0.492
0.000 0.000 0.333 0.158 0.508
0.903 0.097 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
spin 2
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.022 0.978 0.000 0.000 0.000
0.000 0.000 0.172 0.495 0.333
0.000 0.000 0.162 0.505 0.333
0.978 0.022 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
atomic mag. moment = 1.180375
atom 2 Tr[ns(na)] (up, down, total) = 3.66463 4.84500 8.50963
spin 1
eigenvalues:
0.365 0.365 0.978 0.978 0.979
eigenvectors:
0.016 0.984 0.000 0.000 0.000
0.000 0.000 0.129 0.538 0.333
0.000 0.000 0.208 0.459 0.333
0.984 0.016 0.000 0.000 0.000
0.000 0.000 0.664 0.003 0.333
occupations:
0.365 0.002 0.002 0.000 0.004
0.002 0.978 0.000 0.004 -0.000
0.002 0.000 0.978 -0.004 -0.000
0.000 0.004 -0.004 0.365 -0.000
0.004 -0.000 -0.000 -0.000 0.978
spin 2
eigenvalues:
0.935 0.935 0.992 0.992 0.992
eigenvectors:
0.077 0.923 0.000 0.000 0.000
0.000 0.000 0.333 0.166 0.500
0.000 0.000 0.333 0.167 0.500
0.923 0.077 0.000 0.000 0.000
0.000 0.000 0.333 0.667 0.000
occupations:
0.935 -0.000 -0.000 0.000 -0.000
-0.000 0.992 -0.000 -0.000 0.000
-0.000 -0.000 0.992 0.000 0.000
0.000 -0.000 0.000 0.935 -0.000
-0.000 0.000 0.000 -0.000 0.992
atomic mag. moment = -1.180375
N of occupied +U levels = 17.019267
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 26 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 13.8
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 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.0000 0.0000-1.0000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.2500-0.7500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k =-0.5000-0.5000-0.5000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k = 0.2500 0.2500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k = 0.0000 0.0000-1.0000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.5000-0.5000-0.5000 ( 1458 PWs) bands (ev):
-7.2187 -7.1411 3.4189 4.6677 6.2358 6.2420 7.3782 7.3829
8.6698 10.1772 10.3558 10.4931 10.7304 11.0504 11.2818 11.3909
13.2768 13.3185 17.1588 17.9223
k = 0.2500-0.7500-0.7500 ( 1448 PWs) bands (ev):
-7.1937 -7.1814 4.4234 4.4949 5.8639 6.0943 6.5249 6.8747
9.4901 10.2437 10.3389 10.4947 11.1765 11.2644 11.2644 11.4090
12.5395 12.5696 19.1499 19.2778
k =-0.2500-0.2500-0.2500 ( 1466 PWs) bands (ev):
-8.0037 -7.9991 5.5179 5.5596 6.8600 6.8600 7.3127 7.3127
9.7135 9.7135 10.0029 10.6789 10.6789 10.7878 11.4359 11.4359
12.5646 12.5646 15.9106 16.0163
k =-0.5000-0.5000-0.5000 ( 1443 PWs) bands (ev):
-8.6498 -7.2189 3.4156 6.2375 6.2375 8.7210 8.7289 8.7289
9.5713 9.5713 9.6223 9.9979 9.9979 10.8621 10.8621 11.1431
13.2444 13.2517 13.2517 17.1536
highest occupied, lowest unoccupied level (ev): 11.4359 12.5395
Writing output data file NiO.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 12
+ 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 [0,1,-1]
cryst. s( 3) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s( 4) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 120 deg rotation - cart. axis [1,1,1]
cryst. s( 6) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 6) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 7 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 7) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 7) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 8 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 8) = ( 0 -1 0 )
( -1 0 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 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(10) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(10) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 11 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(11) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(11) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(12) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
This transformation sends q -> -q+G
isym = 13 identity
cryst. s(13) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 629.1478 ( 4136 G-vectors) FFT grid: ( 64, 64, 64)
G cutoff = 314.5739 ( 1455 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 16
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 3) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
k ( 4) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
k ( 6) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k ( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k ( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 9) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 10) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k ( 11) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
k ( 12) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 13) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
k ( 14) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k ( 15) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
k ( 16) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.3750000
k ( 4) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
k ( 6) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 8) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 9) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 11) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.3750000
k ( 12) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
k ( 14) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 15) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 16) = ( -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 : 1m30.83s CPU 1m32.66s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 4 iter # 1
chi: 1 -0.4273074855
chi: 2 -0.0000000000
Average number of iter. to solve lin. system: 15.1
Total CPU time : 93.8 s
atom # 1 q point # 4 iter # 2
chi: 1 1.2703354699 residue: 1.6976429555
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 10.5
Total CPU time : 94.7 s
atom # 1 q point # 4 iter # 3
chi: 1 0.0142144669 residue: 1.2561210030
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 9.2
Total CPU time : 95.6 s
atom # 1 q point # 4 iter # 4
chi: 1 -0.1135674227 residue: 0.1277818897
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 10.1
Total CPU time : 96.5 s
atom # 1 q point # 4 iter # 5
chi: 1 -0.0901367411 residue: 0.0234306816
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 10.1
Total CPU time : 97.5 s
atom # 1 q point # 4 iter # 6
chi: 1 -0.0893262791 residue: 0.0008104620
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 11.1
Total CPU time : 98.5 s
atom # 1 q point # 4 iter # 7
chi: 1 -0.0885021335 residue: 0.0008241456
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 11.1
Total CPU time : 99.4 s
atom # 1 q point # 4 iter # 8
chi: 1 -0.0883502751 residue: 0.0001518584
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 11.2
Total CPU time : 100.4 s
atom # 1 q point # 4 iter # 9
chi: 1 -0.0886698214 residue: 0.0003195463
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 12.2
Total CPU time : 101.4 s
atom # 1 q point # 4 iter # 10
chi: 1 -0.0887031496 residue: 0.0000333282
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 12.2
Total CPU time : 102.4 s
atom # 1 q point # 4 iter # 11
chi: 1 -0.0887069849 residue: 0.0000038353
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 12.9
Total CPU time : 103.5 s
atom # 1 q point # 4 iter # 12
chi: 1 -0.0887138046 residue: 0.0000068197
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 11.1
Total CPU time : 104.4 s
atom # 1 q point # 4 iter # 13
chi: 1 -0.0887095797 residue: 0.0000042249
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 11.6
Total CPU time : 105.4 s
atom # 1 q point # 4 iter # 14
chi: 1 -0.0887103180 residue: 0.0000007383
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 11.5
Total CPU time : 106.4 s
atom # 1 q point # 4 iter # 15
chi: 1 -0.0887114876 residue: 0.0000011696
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 12.9
Total CPU time : 107.5 s
atom # 1 q point # 4 iter # 16
chi: 1 -0.0887106044 residue: 0.0000008832
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 11.0
Total CPU time : 108.4 s
atom # 1 q point # 4 iter # 17
chi: 1 -0.0887108296 residue: 0.0000002253
chi: 2 0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 12.1
Total CPU time : 109.5 s
atom # 1 q point # 4 iter # 18
chi: 1 -0.0887109254 residue: 0.0000000958
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 11.8
Total CPU time : 110.5 s
atom # 1 q point # 4 iter # 19
chi: 1 -0.0887109276 residue: 0.0000000022
chi: 2 -0.0000000000 residue: 0.0000000000
Average number of iter. to solve lin. system: 11.5
Total CPU time : 111.5 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 = 0.250000000 0.250000000 -0.750000000
Number of q in the star = 3
List of q in the star:
1 0.250000000 0.250000000 -0.750000000
2 0.250000000 -0.750000000 0.250000000
3 -0.750000000 0.250000000 0.250000000
q # 3 = 0.500000000 -0.500000000 -0.500000000
Number of q in the star = 3
List of q in the star:
1 0.500000000 -0.500000000 -0.500000000
2 -0.500000000 -0.500000000 0.500000000
3 -0.500000000 0.500000000 -0.500000000
q # 4 = -0.250000000 -0.250000000 -0.250000000
Number of q in the star = 1
List of q in the star:
1 -0.250000000 -0.250000000 -0.250000000
Post-processing calculation of Hubbard parameters ...
PRINTING TIMING FROM PWSCF ROUTINES:
init_run : 0.89s CPU 0.90s WALL ( 3 calls)
electrons : 5.44s CPU 5.70s WALL ( 3 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 3 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 64 calls)
wfcinit:wfcr : 0.53s CPU 0.54s WALL ( 64 calls)
potinit : 0.12s CPU 0.12s WALL ( 3 calls)
hinit0 : 0.57s CPU 0.58s WALL ( 3 calls)
Called by electrons:
c_bands : 5.44s CPU 5.70s WALL ( 3 calls)
v_of_rho : 0.14s CPU 0.15s WALL ( 4 calls)
v_h : 0.00s CPU 0.00s WALL ( 4 calls)
v_xc : 0.14s CPU 0.14s WALL ( 4 calls)
newd : 0.09s CPU 0.09s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.13s CPU 0.12s WALL ( 1156 calls)
cegterg : 4.87s CPU 4.92s WALL ( 64 calls)
Called by sum_band:
Called by *egterg:
h_psi : 64.29s CPU 65.22s WALL ( 20187 calls)
s_psi : 1.40s CPU 1.38s WALL ( 40374 calls)
g_psi : 0.01s CPU 0.01s WALL ( 924 calls)
cdiaghg : 0.87s CPU 0.87s WALL ( 988 calls)
cegterg:over : 0.11s CPU 0.11s WALL ( 924 calls)
cegterg:upda : 0.05s CPU 0.06s WALL ( 924 calls)
cegterg:last : 0.04s CPU 0.04s WALL ( 212 calls)
Called by h_psi:
h_psi:pot : 63.66s CPU 64.54s WALL ( 20187 calls)
h_psi:calbec : 0.97s CPU 0.95s WALL ( 20187 calls)
vloc_psi : 62.01s CPU 62.85s WALL ( 20187 calls)
add_vuspsi : 0.64s CPU 0.70s WALL ( 20187 calls)
vhpsi : 0.57s CPU 0.59s WALL ( 20187 calls)
General routines
calbec : 2.31s CPU 2.18s WALL ( 61517 calls)
fft : 2.40s CPU 2.42s WALL ( 2734 calls)
ffts : 0.07s CPU 0.08s WALL ( 374 calls)
fftw : 66.01s CPU 64.92s WALL ( 507794 calls)
interpolate : 0.30s CPU 0.31s WALL ( 374 calls)
davcio : 0.46s CPU 1.05s WALL ( 28363 calls)
Parallel routines
fft_scatt_xy : 6.68s CPU 9.02s WALL ( 510902 calls)
fft_scatt_yz : 12.04s CPU 12.11s WALL ( 510902 calls)
Hubbard U routines
vhpsi : 0.57s CPU 0.59s WALL ( 20187 calls)
init_vloc : 0.04s CPU 0.04s WALL ( 4 calls)
init_us_1 : 0.58s CPU 0.58s WALL ( 4 calls)
newd : 0.09s CPU 0.09s WALL ( 4 calls)
add_vuspsi : 0.64s CPU 0.70s WALL ( 20187 calls)
PRINTING TIMING FROM HP ROUTINES:
hp_setup_q : 0.67s CPU 0.68s WALL ( 4 calls)
hp_init_q : 0.08s CPU 0.08s WALL ( 4 calls)
hp_solve_lin : 101.18s CPU 102.91s WALL ( 4 calls)
hp_dvpsi_per : 0.03s CPU 0.03s WALL ( 916 calls)
hp_dnsq : 0.11s CPU 0.12s WALL ( 90 calls)
hp_symdnsq : 0.01s CPU 0.01s WALL ( 90 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 : 3.93s CPU 4.08s WALL ( 876 calls)
hp_sphi : 0.05s CPU 0.05s WALL ( 4 calls)
hp_run_nscf : 6.35s CPU 6.69s WALL ( 3 calls)
hp_psymdvscf : 17.50s CPU 17.49s WALL ( 90 calls)
PRINTING TIMING FROM LR MODULE:
ortho : 0.14s CPU 0.15s WALL ( 916 calls)
cgsolve : 63.92s CPU 64.90s WALL ( 916 calls)
ch_psi : 63.30s CPU 64.33s WALL ( 19135 calls)
incdrhoscf : 4.38s CPU 4.47s WALL ( 916 calls)
dv_of_drho : 3.31s CPU 3.31s WALL ( 90 calls)
mix_pot : 0.60s CPU 1.06s WALL ( 90 calls)
setup_dgc : 0.54s CPU 0.55s WALL ( 4 calls)
setup_dmuxc : 0.12s CPU 0.12s WALL ( 4 calls)
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 4 calls)
cft_wave : 3.70s CPU 3.74s WALL ( 28032 calls)
USPP ROUTINES:
newdq : 2.81s CPU 2.81s WALL ( 90 calls)
adddvscf : 0.15s CPU 0.14s WALL ( 876 calls)
addusdbec : 0.07s CPU 0.07s WALL ( 916 calls)
HP : 1m49.36s CPU 1m51.46s WALL
This run was terminated on: 14:10: 0 6Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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