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Program HP v.6.3 starts on 7Sep2018 at 9:37:22
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/CrI3.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 Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized
file I.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 604 302 84 26228 9265 1339
Max 605 303 85 26230 9266 1340
Sum 4837 2421 675 209835 74123 10713
Generating pointlists ...
new r_m : 0.1459 (alat units) 2.1240 (a.u.) for type 1
new r_m : 0.1459 (alat units) 2.1240 (a.u.) for type 2
--- in v_hubbard ---
Hubbard energy 0.0000
-------
bravais-lattice index = 0
lattice parameter (alat) = 14.5533 (a.u.)
unit-cell volume = 1819.5403 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
kinetic-energy cut-off = 45.00 (Ry)
charge density cut-off = 360.00 (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
celldm(1) = 14.55330 celldm(2) = 0.00000 celldm(3) = 0.00000
celldm(4) = 0.60246 celldm(5) = 0.00000 celldm(6) = 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.4458 0.2574 0.8573 )
a(2) = ( -0.4458 0.2574 0.8573 )
a(3) = ( 0.0000 -0.5148 0.8573 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.1215 0.6475 0.3888 )
b(2) = ( -1.1215 0.6475 0.3888 )
b(3) = ( 0.0000 -1.2950 0.3888 )
Atoms inside the unit cell (Cartesian axes):
site n. atom mass positions (alat units)
1 Cr 51.9960 tau( 1) = ( 0.00000 0.00000 0.85827 )
2 Cr 51.9960 tau( 2) = ( 0.00000 0.00000 1.71364 )
3 I 126.9045 tau( 3) = ( 0.13335 0.25830 1.06032 )
4 I 126.9045 tau( 4) = ( -0.13335 -0.25830 1.51160 )
5 I 126.9045 tau( 5) = ( -0.15702 0.24464 1.51160 )
6 I 126.9045 tau( 6) = ( 0.15702 -0.24464 1.06032 )
7 I 126.9045 tau( 7) = ( -0.29037 -0.01366 1.06032 )
8 I 126.9045 tau( 8) = ( 0.29037 0.01366 1.51160 )
Atom which will be perturbed:
1 Cr 51.9960 tau( 1) = ( 0.00000 0.00000 0.85827 )
=====================================================================
PERTURBED ATOM # 1
site n. atom mass positions (alat units)
1 Cr 51.9960 tau( 1) = ( 0.00000 0.00000 0.85827 )
=====================================================================
The perturbed atom has a type which is not unique!
Changing the type of the perturbed atom and recomputing the symmetries...
The number of symmetries is reduced :
nsym = 3 nsym_PWscf = 6
Changing the type of the perturbed atom back to its original type...
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 0.000000000 0.647491356 -0.194407472 0.375000000
3 0.560743963 0.323745678 -0.388814944 0.375000000
4 0.000000000 0.000000000 -0.583222415 0.125000000
=-------------------------------------------------------------=
Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 )
=-------------------------------------------------------------=
Do NSCF calculation at q=0 because the number of symmetries was reduced
Performing NSCF calculation at all points k...
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 604 302 84 26228 9265 1339
Max 605 303 85 26230 9266 1340
Sum 4837 2421 675 209835 74123 10713
bravais-lattice index = 0
lattice parameter (alat) = 14.5533 a.u.
unit-cell volume = 1819.5403 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 70.00 (up: 38.00, down: 32.00)
number of Kohn-Sham states= 42
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 360.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 14.553300 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.602460 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.445836 0.257404 0.857306 )
a(2) = ( -0.445836 0.257404 0.857306 )
a(3) = ( 0.000000 -0.514807 0.857306 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.121488 0.647491 0.388815 )
b(2) = ( -1.121488 0.647491 0.388815 )
b(3) = ( 0.000000 -1.294983 0.388815 )
PseudoPot. # 1 for Cr read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 1718a9c5a14bf16cf5a234e4ea9a81f7
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1183 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 I read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/I.pbesol-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 746ee7a96524079bc466f499f5748830
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1247 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
Cr 14.00 51.99600 Cr( 1.00)
I 7.00 126.90450 I ( 1.00)
Starting magnetic structure
atomic species magnetization
Cr 0.000
I 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Cr 2 0.0000 0.0000 0.0000 0.0000
3 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Cr tau( 1) = ( 0.0000000 0.0000000 0.8582746 )
2 Cr tau( 2) = ( 0.0000000 0.0000000 1.7136430 )
3 I tau( 3) = ( 0.1333541 0.2583020 1.0603159 )
4 I tau( 4) = ( -0.1333541 -0.2583020 1.5116017 )
5 I tau( 5) = ( -0.1570191 0.2446390 1.5116017 )
6 I tau( 6) = ( 0.1570191 -0.2446390 1.0603159 )
7 I tau( 7) = ( -0.2903732 -0.0136630 1.0603159 )
8 I tau( 8) = ( 0.2903732 0.0136630 1.5116017 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.3750000
k( 3) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.3750000
k( 4) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
Dense grid: 209835 G-vectors FFT dimensions: ( 90, 90, 90)
Smooth grid: 74123 G-vectors FFT dimensions: ( 64, 64, 64)
Estimated max dynamical RAM per process > 102.93 MB
Estimated total dynamical RAM > 823.47 MB
Generating pointlists ...
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/CrI3.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
atom 1 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
spin 1
eigenvalues:
0.498 0.498 0.985 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.103 0.579 0.052 0.266 0.000
0.579 0.103 0.266 0.052 0.000
0.049 0.270 0.114 0.567 0.000
0.270 0.049 0.567 0.114 0.000
occupations:
0.985 0.000 -0.000 -0.000 -0.000
0.000 0.653 -0.000 -0.227 -0.001
-0.000 -0.000 0.653 -0.001 0.227
-0.000 -0.227 -0.001 0.830 0.000
-0.000 -0.001 0.227 0.000 0.830
spin 2
eigenvalues:
0.067 0.071 0.071 0.262 0.262
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.048 0.274 0.098 0.580
0.000 0.274 0.048 0.580 0.098
0.000 0.098 0.580 0.045 0.277
0.000 0.580 0.098 0.277 0.045
occupations:
0.067 -0.000 -0.000 -0.000 -0.000
-0.000 0.201 -0.000 0.089 -0.001
-0.000 -0.000 0.201 -0.001 -0.089
-0.000 0.089 -0.001 0.133 0.000
-0.000 -0.001 -0.089 0.000 0.133
atomic mag. moment = 3.215387
atom 2 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
spin 1
eigenvalues:
0.498 0.498 0.985 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.103 0.579 0.052 0.266 0.000
0.579 0.103 0.266 0.052 0.000
0.049 0.270 0.114 0.567 0.000
0.270 0.049 0.567 0.114 0.000
occupations:
0.985 0.000 -0.000 -0.000 -0.000
0.000 0.653 -0.000 -0.227 -0.001
-0.000 -0.000 0.653 -0.001 0.227
-0.000 -0.227 -0.001 0.830 0.000
-0.000 -0.001 0.227 0.000 0.830
spin 2
eigenvalues:
0.067 0.071 0.071 0.262 0.262
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.048 0.274 0.098 0.580
0.000 0.274 0.048 0.580 0.098
0.000 0.098 0.580 0.045 0.277
0.000 0.580 0.098 0.277 0.045
occupations:
0.067 -0.000 -0.000 -0.000 -0.000
-0.000 0.201 -0.000 0.089 -0.001
-0.000 -0.000 0.201 -0.001 -0.089
-0.000 0.089 -0.001 0.133 0.000
-0.000 -0.001 -0.089 0.000 0.133
atomic mag. moment = 3.215387
N of occupied +U levels = 9.367263
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 44 atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 18.0
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 ( 9249 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1517 -39.1425 -39.1425 -39.1383 -39.1383
-8.3547 -7.3684 -7.1868 -7.1868 -7.1072 -7.1072 0.1145 0.1297
1.0095 1.0095 1.1127 1.1127 1.4109 2.0273 2.0273 2.0447
2.4199 2.4199 2.7637 3.4694 3.4694 3.6261 3.9003 3.9334
3.9334 4.2664 4.2664 4.5026 4.6477 4.6477 5.9647 5.9647
6.2373 6.2373
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-67.6905 -67.6903 -39.1518 -39.1503 -39.1420 -39.1420 -39.1384 -39.1384
-8.1683 -7.6330 -7.2054 -7.2054 -7.0914 -7.0914 0.0305 1.0297
1.1800 1.1800 1.1965 1.1965 1.5562 1.9445 1.9445 1.9877
2.3899 2.3899 2.5743 3.0975 3.3741 3.3741 3.6246 3.9982
3.9982 4.0863 4.0863 4.1381 4.5444 4.5444 5.6974 5.6974
6.2852 6.2852
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev):
-64.6528 -64.6527 -36.1686 -36.1678 -36.1367 -36.1367 -36.1319 -36.1319
-8.3551 -7.4134 -7.2301 -7.2301 -7.1498 -7.1498 0.3225 0.4387
1.1474 1.1474 1.3518 1.3518 1.4707 2.2544 2.6548 2.6548
2.8038 2.9186 2.9186 3.9981 3.9981 4.4601 4.5050 4.5050
6.5623 6.5623 6.5876 6.5983 6.8579 6.8579 7.4004 7.4004
7.5430 7.5430
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-64.6528 -64.6526 -36.1682 -36.1664 -36.1363 -36.1363 -36.1320 -36.1320
-8.1647 -7.6773 -7.2479 -7.2479 -7.1348 -7.1348 0.3238 1.3137
1.3648 1.3648 1.4536 1.4536 1.6449 2.2340 2.4846 2.4846
2.5492 2.8250 2.8250 3.1334 3.8078 3.8078 4.3752 4.3752
6.5706 6.5706 6.5724 6.7377 6.8906 6.8906 7.2232 7.2232
7.5853 7.5853
highest occupied, lowest unoccupied level (ev): 4.6939 5.6974
Writing output data file CrI3.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 3
+ 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 = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 4 identity
cryst. s( 4) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 1931.3711 ( 26230 G-vectors) FFT grid: ( 90, 90, 90)
G cutoff = 965.6855 ( 9266 G-vectors) smooth grid: ( 64, 64, 64)
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) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.3750000
k ( 3) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.3750000
k ( 4) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k ( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 6) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.3750000
k ( 7) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.3750000
k ( 8) = ( 0.0000000 0.0000000 -0.5832224), 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 : 11.57s CPU 11.76s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 1 iter # 1
chi: 1 -0.5257592309
chi: 2 0.0270375657
Average number of iter. to solve lin. system: 55.8
Total CPU time : 32.7 s
atom # 1 q point # 1 iter # 2
chi: 1 0.4915122892 residue: 1.0172715201
chi: 2 -0.0963921836 residue: 0.1234297493
Average number of iter. to solve lin. system: 25.8
Total CPU time : 44.9 s
atom # 1 q point # 1 iter # 3
chi: 1 -0.1427356289 residue: 0.6342479181
chi: 2 0.0301545586 residue: 0.1265467423
Average number of iter. to solve lin. system: 23.2
Total CPU time : 56.3 s
atom # 1 q point # 1 iter # 4
chi: 1 -0.1449034534 residue: 0.0021678245
chi: 2 -0.0017031809 residue: 0.0318577396
Average number of iter. to solve lin. system: 24.2
Total CPU time : 67.9 s
atom # 1 q point # 1 iter # 5
chi: 1 -0.1478930504 residue: 0.0029895970
chi: 2 0.0004715749 residue: 0.0021747558
Average number of iter. to solve lin. system: 25.5
Total CPU time : 80.0 s
atom # 1 q point # 1 iter # 6
chi: 1 -0.1463780539 residue: 0.0015149964
chi: 2 0.0004670771 residue: 0.0000044978
Average number of iter. to solve lin. system: 26.2
Total CPU time : 92.8 s
atom # 1 q point # 1 iter # 7
chi: 1 -0.1455824352 residue: 0.0007956187
chi: 2 0.0006591564 residue: 0.0001920793
Average number of iter. to solve lin. system: 26.2
Total CPU time : 106.9 s
atom # 1 q point # 1 iter # 8
chi: 1 -0.1460916616 residue: 0.0005092264
chi: 2 0.0005063062 residue: 0.0001528502
Average number of iter. to solve lin. system: 26.4
Total CPU time : 119.4 s
atom # 1 q point # 1 iter # 9
chi: 1 -0.1461325472 residue: 0.0000408857
chi: 2 0.0005645127 residue: 0.0000582065
Average number of iter. to solve lin. system: 25.8
Total CPU time : 132.7 s
atom # 1 q point # 1 iter # 10
chi: 1 -0.1461590816 residue: 0.0000265343
chi: 2 0.0005446485 residue: 0.0000198641
Average number of iter. to solve lin. system: 26.8
Total CPU time : 145.1 s
atom # 1 q point # 1 iter # 11
chi: 1 -0.1462102357 residue: 0.0000511541
chi: 2 0.0005801362 residue: 0.0000354877
Average number of iter. to solve lin. system: 27.4
Total CPU time : 157.6 s
atom # 1 q point # 1 iter # 12
chi: 1 -0.1461947138 residue: 0.0000155219
chi: 2 0.0005696613 residue: 0.0000104749
Average number of iter. to solve lin. system: 25.1
Total CPU time : 169.8 s
atom # 1 q point # 1 iter # 13
chi: 1 -0.1461998579 residue: 0.0000051441
chi: 2 0.0005638420 residue: 0.0000058192
Average number of iter. to solve lin. system: 27.1
Total CPU time : 182.2 s
atom # 1 q point # 1 iter # 14
chi: 1 -0.1461935269 residue: 0.0000063310
chi: 2 0.0005661599 residue: 0.0000023178
Average number of iter. to solve lin. system: 26.5
Total CPU time : 194.4 s
atom # 1 q point # 1 iter # 15
chi: 1 -0.1461964128 residue: 0.0000028859
chi: 2 0.0005650395 residue: 0.0000011204
Average number of iter. to solve lin. system: 27.2
Total CPU time : 206.9 s
atom # 1 q point # 1 iter # 16
chi: 1 -0.1461981586 residue: 0.0000017458
chi: 2 0.0005674329 residue: 0.0000023934
Average number of iter. to solve lin. system: 27.2
Total CPU time : 219.8 s
atom # 1 q point # 1 iter # 17
chi: 1 -0.1461974630 residue: 0.0000006957
chi: 2 0.0005656200 residue: 0.0000018129
Average number of iter. to solve lin. system: 26.5
Total CPU time : 232.2 s
atom # 1 q point # 1 iter # 18
chi: 1 -0.1461994225 residue: 0.0000019596
chi: 2 0.0005670503 residue: 0.0000014303
Average number of iter. to solve lin. system: 27.1
Total CPU time : 244.6 s
atom # 1 q point # 1 iter # 19
chi: 1 -0.1461991444 residue: 0.0000002782
chi: 2 0.0005667178 residue: 0.0000003326
Average number of iter. to solve lin. system: 26.1
Total CPU time : 256.8 s
atom # 1 q point # 1 iter # 20
chi: 1 -0.1461993705 residue: 0.0000002261
chi: 2 0.0005665060 residue: 0.0000002117
Average number of iter. to solve lin. system: 26.0
Total CPU time : 269.3 s
atom # 1 q point # 1 iter # 21
chi: 1 -0.1461993102 residue: 0.0000000603
chi: 2 0.0005665170 residue: 0.0000000110
Average number of iter. to solve lin. system: 26.1
Total CPU time : 281.5 s
atom # 1 q point # 1 iter # 22
chi: 1 -0.1461993352 residue: 0.0000000250
chi: 2 0.0005664918 residue: 0.0000000253
Average number of iter. to solve lin. system: 27.0
Total CPU time : 293.8 s
atom # 1 q point # 1 iter # 23
chi: 1 -0.1461993532 residue: 0.0000000180
chi: 2 0.0005665403 residue: 0.0000000485
Average number of iter. to solve lin. system: 27.5
Total CPU time : 306.3 s
atom # 1 q point # 1 iter # 24
chi: 1 -0.1461993301 residue: 0.0000000231
chi: 2 0.0005664963 residue: 0.0000000440
Average number of iter. to solve lin. system: 26.4
Total CPU time : 318.5 s
atom # 1 q point # 1 iter # 25
chi: 1 -0.1461993519 residue: 0.0000000218
chi: 2 0.0005665191 residue: 0.0000000227
Average number of iter. to solve lin. system: 27.2
Total CPU time : 331.1 s
atom # 1 q point # 1 iter # 26
chi: 1 -0.1461993442 residue: 0.0000000077
chi: 2 0.0005665162 residue: 0.0000000029
Average number of iter. to solve lin. system: 26.9
Total CPU time : 343.4 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 2 = ( 0.0000000 0.6474914 -0.1944075 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 604 302 88 26228 9265 1483
Max 605 303 89 26230 9266 1485
Sum 4837 2421 709 209835 74123 11873
bravais-lattice index = 0
lattice parameter (alat) = 14.5533 a.u.
unit-cell volume = 1819.5403 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 70.00 (up: 38.00, down: 32.00)
number of Kohn-Sham states= 42
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 360.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 14.553300 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.602460 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.445836 0.257404 0.857306 )
a(2) = ( -0.445836 0.257404 0.857306 )
a(3) = ( 0.000000 -0.514807 0.857306 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.121488 0.647491 0.388815 )
b(2) = ( -1.121488 0.647491 0.388815 )
b(3) = ( 0.000000 -1.294983 0.388815 )
PseudoPot. # 1 for Cr read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 1718a9c5a14bf16cf5a234e4ea9a81f7
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1183 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 I read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/I.pbesol-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 746ee7a96524079bc466f499f5748830
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1247 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
Cr 14.00 51.99600 Cr( 1.00)
I 7.00 126.90450 I ( 1.00)
Starting magnetic structure
atomic species magnetization
Cr 0.000
I 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Cr 2 0.0000 0.0000 0.0000 0.0000
3 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Cr tau( 1) = ( 0.0000000 0.0000000 0.8582746 )
2 Cr tau( 2) = ( 0.0000000 0.0000000 1.7136430 )
3 I tau( 3) = ( 0.1333541 0.2583020 1.0603159 )
4 I tau( 4) = ( -0.1333541 -0.2583020 1.5116017 )
5 I tau( 5) = ( -0.1570191 0.2446390 1.5116017 )
6 I tau( 6) = ( 0.1570191 -0.2446390 1.0603159 )
7 I tau( 7) = ( -0.2903732 -0.0136630 1.0603159 )
8 I tau( 8) = ( 0.2903732 0.0136630 1.5116017 )
number of k points= 16
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.0000000
k( 3) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.1250000
k( 4) = ( 0.0000000 1.2949827 -0.3888149), wk = 0.0000000
k( 5) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k( 6) = ( 0.5607440 0.9712370 -0.5832224), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k( 8) = ( 0.0000000 0.6474914 -0.7776299), wk = 0.0000000
k( 9) = ( -0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k( 10) = ( -0.5607440 0.3237457 -0.3888149), wk = 0.0000000
k( 11) = ( 0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k( 12) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.0000000
k( 13) = ( -0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k( 14) = ( -0.5607440 0.9712370 -0.5832224), wk = 0.0000000
k( 15) = ( 0.0000000 -0.6474914 -0.3888149), wk = 0.1250000
k( 16) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.0000000
Dense grid: 209835 G-vectors FFT dimensions: ( 90, 90, 90)
Smooth grid: 74123 G-vectors FFT dimensions: ( 64, 64, 64)
Estimated max dynamical RAM per process > 103.04 MB
Estimated total dynamical RAM > 824.34 MB
Generating pointlists ...
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/CrI3.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
atom 1 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
spin 1
eigenvalues:
0.498 0.498 0.985 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.103 0.579 0.052 0.266 0.000
0.579 0.103 0.266 0.052 0.000
0.049 0.270 0.114 0.567 0.000
0.270 0.049 0.567 0.114 0.000
occupations:
0.985 0.000 -0.000 -0.000 -0.000
0.000 0.653 -0.000 -0.227 -0.001
-0.000 -0.000 0.653 -0.001 0.227
-0.000 -0.227 -0.001 0.830 0.000
-0.000 -0.001 0.227 0.000 0.830
spin 2
eigenvalues:
0.067 0.071 0.071 0.262 0.262
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.048 0.274 0.098 0.580
0.000 0.274 0.048 0.580 0.098
0.000 0.098 0.580 0.045 0.277
0.000 0.580 0.098 0.277 0.045
occupations:
0.067 -0.000 -0.000 -0.000 -0.000
-0.000 0.201 -0.000 0.089 -0.001
-0.000 -0.000 0.201 -0.001 -0.089
-0.000 0.089 -0.001 0.133 0.000
-0.000 -0.001 -0.089 0.000 0.133
atomic mag. moment = 3.215387
atom 2 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
spin 1
eigenvalues:
0.498 0.498 0.985 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.103 0.579 0.052 0.266 0.000
0.579 0.103 0.266 0.052 0.000
0.049 0.270 0.114 0.567 0.000
0.270 0.049 0.567 0.114 0.000
occupations:
0.985 0.000 -0.000 -0.000 -0.000
0.000 0.653 -0.000 -0.227 -0.001
-0.000 -0.000 0.653 -0.001 0.227
-0.000 -0.227 -0.001 0.830 0.000
-0.000 -0.001 0.227 0.000 0.830
spin 2
eigenvalues:
0.067 0.071 0.071 0.262 0.262
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.048 0.274 0.098 0.580
0.000 0.274 0.048 0.580 0.098
0.000 0.098 0.580 0.045 0.277
0.000 0.580 0.098 0.277 0.045
occupations:
0.067 -0.000 -0.000 -0.000 -0.000
-0.000 0.201 -0.000 0.089 -0.001
-0.000 -0.000 0.201 -0.001 -0.089
-0.000 0.089 -0.001 0.133 0.000
-0.000 -0.001 -0.089 0.000 0.133
atomic mag. moment = 3.215387
N of occupied +U levels = 9.367263
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 44 atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 18.8
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 ( 9249 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1517 -39.1425 -39.1425 -39.1383 -39.1383
-8.3547 -7.3684 -7.1868 -7.1868 -7.1072 -7.1072 0.1145 0.1297
1.0095 1.0095 1.1127 1.1127 1.4109 2.0273 2.0273 2.0447
2.4199 2.4199 2.7637 3.4694 3.4694 3.6261 3.9003 3.9334
3.9334 4.2664 4.2664 4.5026 4.6477 4.6477 5.9647 5.9647
6.2373 6.2373
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.0000 1.2950-0.3888 ( 9249 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1517 -39.1425 -39.1425 -39.1383 -39.1383
-8.3547 -7.3684 -7.1868 -7.1868 -7.1072 -7.1072 0.1145 0.1297
1.0095 1.0095 1.1127 1.1127 1.4109 2.0273 2.0273 2.0447
2.4199 2.4199 2.7637 3.4694 3.4694 3.6261 3.9003 3.9334
3.9334 4.2664 4.2664 4.5026 4.6477 4.6477 5.9647 5.9647
6.2373 6.2373
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.5607 0.9712-0.5832 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-67.6905 -67.6903 -39.1518 -39.1503 -39.1420 -39.1420 -39.1384 -39.1384
-8.1683 -7.6330 -7.2054 -7.2054 -7.0914 -7.0914 0.0305 1.0297
1.1800 1.1800 1.1965 1.1965 1.5562 1.9445 1.9445 1.9877
2.3899 2.3899 2.5743 3.0975 3.3741 3.3741 3.6246 3.9982
3.9982 4.0863 4.0863 4.1381 4.5444 4.5444 5.6974 5.6974
6.2852 6.2852
k = 0.0000 0.6475-0.7776 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k =-0.5607-0.3237-0.1944 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k =-0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.5607-0.3237-0.1944 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k =-0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k =-0.5607 0.9712-0.5832 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.0000-0.6475-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-67.6905 -67.6903 -39.1518 -39.1503 -39.1420 -39.1420 -39.1384 -39.1384
-8.1683 -7.6330 -7.2054 -7.2054 -7.0914 -7.0914 0.0305 1.0297
1.1800 1.1800 1.1965 1.1965 1.5562 1.9445 1.9445 1.9877
2.3899 2.3899 2.5743 3.0975 3.3741 3.3741 3.6246 3.9982
3.9982 4.0863 4.0863 4.1381 4.5444 4.5444 5.6974 5.6974
6.2852 6.2852
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev):
-64.6528 -64.6527 -36.1686 -36.1678 -36.1367 -36.1367 -36.1319 -36.1319
-8.3551 -7.4134 -7.2301 -7.2301 -7.1498 -7.1498 0.3225 0.4387
1.1474 1.1474 1.3518 1.3518 1.4707 2.2544 2.6548 2.6548
2.8038 2.9186 2.9186 3.9981 3.9981 4.4601 4.5050 4.5050
6.5623 6.5623 6.5876 6.5983 6.8579 6.8579 7.4004 7.4004
7.5430 7.5430
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.0000 1.2950-0.3888 ( 9249 PWs) bands (ev):
-64.6528 -64.6527 -36.1686 -36.1678 -36.1367 -36.1367 -36.1319 -36.1319
-8.3551 -7.4134 -7.2301 -7.2301 -7.1498 -7.1498 0.3225 0.4387
1.1474 1.1474 1.3518 1.3518 1.4707 2.2544 2.6548 2.6548
2.8038 2.9186 2.9186 3.9981 3.9981 4.4601 4.5050 4.5050
6.5623 6.5623 6.5876 6.5983 6.8579 6.8579 7.4004 7.4004
7.5430 7.5430
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.5607 0.9712-0.5832 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-64.6528 -64.6526 -36.1682 -36.1664 -36.1363 -36.1363 -36.1320 -36.1320
-8.1647 -7.6773 -7.2479 -7.2479 -7.1348 -7.1348 0.3238 1.3137
1.3648 1.3648 1.4536 1.4536 1.6449 2.2340 2.4846 2.4846
2.5492 2.8250 2.8250 3.1334 3.8078 3.8078 4.3752 4.3752
6.5706 6.5706 6.5724 6.7377 6.8906 6.8906 7.2232 7.2232
7.5853 7.5853
k = 0.0000 0.6475-0.7776 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k =-0.5607-0.3237-0.1944 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k =-0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.5607-0.3237-0.1944 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k =-0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k =-0.5607 0.9712-0.5832 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.0000-0.6475-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-64.6528 -64.6526 -36.1682 -36.1664 -36.1363 -36.1363 -36.1320 -36.1320
-8.1647 -7.6773 -7.2479 -7.2479 -7.1348 -7.1348 0.3238 1.3137
1.3648 1.3648 1.4536 1.4536 1.6449 2.2340 2.4846 2.4846
2.5492 2.8250 2.8250 3.1334 3.8078 3.8078 4.3752 4.3752
6.5706 6.5706 6.5724 6.7377 6.8906 6.8906 7.2232 7.2232
7.5853 7.5853
highest occupied, lowest unoccupied level (ev): 4.6939 5.6974
Writing output data file CrI3.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 1
+ 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 )
This transformation sends q -> -q+G
isym = 2 identity
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 )
G cutoff = 1931.3711 ( 26230 G-vectors) FFT grid: ( 90, 90, 90)
G cutoff = 965.6855 ( 9266 G-vectors) smooth grid: ( 64, 64, 64)
Number of k (and k+q if q/=0) points = 32
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.0000000
k ( 3) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.1250000
k ( 4) = ( 0.0000000 1.2949827 -0.3888149), wk = 0.0000000
k ( 5) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k ( 6) = ( 0.5607440 0.9712370 -0.5832224), wk = 0.0000000
k ( 7) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k ( 8) = ( 0.0000000 0.6474914 -0.7776299), wk = 0.0000000
k ( 9) = ( -0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k ( 10) = ( -0.5607440 0.3237457 -0.3888149), wk = 0.0000000
k ( 11) = ( 0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k ( 12) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.0000000
k ( 13) = ( -0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k ( 14) = ( -0.5607440 0.9712370 -0.5832224), wk = 0.0000000
k ( 15) = ( 0.0000000 -0.6474914 -0.3888149), wk = 0.1250000
k ( 16) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.0000000
k ( 17) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 18) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.0000000
k ( 19) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.1250000
k ( 20) = ( 0.0000000 1.2949827 -0.3888149), wk = 0.0000000
k ( 21) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k ( 22) = ( 0.5607440 0.9712370 -0.5832224), wk = 0.0000000
k ( 23) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k ( 24) = ( 0.0000000 0.6474914 -0.7776299), wk = 0.0000000
k ( 25) = ( -0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k ( 26) = ( -0.5607440 0.3237457 -0.3888149), wk = 0.0000000
k ( 27) = ( 0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k ( 28) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.0000000
k ( 29) = ( -0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k ( 30) = ( -0.5607440 0.9712370 -0.5832224), wk = 0.0000000
k ( 31) = ( 0.0000000 -0.6474914 -0.3888149), wk = 0.1250000
k ( 32) = ( 0.0000000 0.0000000 -0.5832224), 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 = 0.1250000
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) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.1250000
k ( 10) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 11) = ( -0.0000000 -0.5000000 0.0000000), wk = 0.1250000
k ( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 13) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.1250000
k ( 14) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 15) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.1250000
k ( 16) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 17) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 18) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 19) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k ( 20) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 22) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 23) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 24) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 25) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.1250000
k ( 26) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 27) = ( -0.0000000 -0.5000000 0.0000000), wk = 0.1250000
k ( 28) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.1250000
k ( 30) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 31) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.1250000
k ( 32) = ( -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 : 6m 2.81s CPU 6m 9.01s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 2 iter # 1
chi: 1 -0.5482960010
chi: 2 0.0044260435
Average number of iter. to solve lin. system: 64.6
Total CPU time : 409.4 s
atom # 1 q point # 2 iter # 2
chi: 1 0.6032727587 residue: 1.1515687597
chi: 2 -0.0091131388 residue: 0.0135391823
Average number of iter. to solve lin. system: 28.5
Total CPU time : 432.6 s
atom # 1 q point # 2 iter # 3
chi: 1 -0.0855501282 residue: 0.6888228869
chi: 2 -0.0006615160 residue: 0.0084516228
Average number of iter. to solve lin. system: 25.1
Total CPU time : 451.9 s
atom # 1 q point # 2 iter # 4
chi: 1 -0.1452481834 residue: 0.0596980552
chi: 2 -0.0003430873 residue: 0.0003184288
Average number of iter. to solve lin. system: 26.1
Total CPU time : 472.1 s
atom # 1 q point # 2 iter # 5
chi: 1 -0.1496028883 residue: 0.0043547049
chi: 2 0.0017127298 residue: 0.0020558171
Average number of iter. to solve lin. system: 27.1
Total CPU time : 496.3 s
atom # 1 q point # 2 iter # 6
chi: 1 -0.1481499793 residue: 0.0014529089
chi: 2 -0.0018896693 residue: 0.0036023991
Average number of iter. to solve lin. system: 27.6
Total CPU time : 518.7 s
atom # 1 q point # 2 iter # 7
chi: 1 -0.1465730697 residue: 0.0015769096
chi: 2 0.0016812446 residue: 0.0035709139
Average number of iter. to solve lin. system: 26.8
Total CPU time : 542.3 s
atom # 1 q point # 2 iter # 8
chi: 1 -0.1466928273 residue: 0.0001197576
chi: 2 0.0002239709 residue: 0.0014572737
Average number of iter. to solve lin. system: 27.4
Total CPU time : 566.3 s
atom # 1 q point # 2 iter # 9
chi: 1 -0.1464979341 residue: 0.0001948933
chi: 2 0.0003518949 residue: 0.0001279240
Average number of iter. to solve lin. system: 30.2
Total CPU time : 590.9 s
atom # 1 q point # 2 iter # 10
chi: 1 -0.1468910434 residue: 0.0003931094
chi: 2 0.0004105850 residue: 0.0000586901
Average number of iter. to solve lin. system: 26.3
Total CPU time : 612.2 s
atom # 1 q point # 2 iter # 11
chi: 1 -0.1469022547 residue: 0.0000112112
chi: 2 0.0002513982 residue: 0.0001591869
Average number of iter. to solve lin. system: 29.0
Total CPU time : 635.5 s
atom # 1 q point # 2 iter # 12
chi: 1 -0.1469579682 residue: 0.0000557136
chi: 2 0.0002901543 residue: 0.0000387562
Average number of iter. to solve lin. system: 28.9
Total CPU time : 659.2 s
atom # 1 q point # 2 iter # 13
chi: 1 -0.1469621526 residue: 0.0000041843
chi: 2 0.0002799688 residue: 0.0000101855
Average number of iter. to solve lin. system: 30.6
Total CPU time : 685.6 s
atom # 1 q point # 2 iter # 14
chi: 1 -0.1469629290 residue: 0.0000007764
chi: 2 0.0002796565 residue: 0.0000003123
Average number of iter. to solve lin. system: 29.9
Total CPU time : 710.0 s
atom # 1 q point # 2 iter # 15
chi: 1 -0.1469555649 residue: 0.0000073641
chi: 2 0.0002782411 residue: 0.0000014154
Average number of iter. to solve lin. system: 29.1
Total CPU time : 733.7 s
atom # 1 q point # 2 iter # 16
chi: 1 -0.1469563506 residue: 0.0000007858
chi: 2 0.0002764819 residue: 0.0000017592
Average number of iter. to solve lin. system: 29.5
Total CPU time : 757.7 s
atom # 1 q point # 2 iter # 17
chi: 1 -0.1469553660 residue: 0.0000009846
chi: 2 0.0002826462 residue: 0.0000061643
Average number of iter. to solve lin. system: 28.6
Total CPU time : 780.0 s
atom # 1 q point # 2 iter # 18
chi: 1 -0.1469532528 residue: 0.0000021133
chi: 2 0.0002785622 residue: 0.0000040840
Average number of iter. to solve lin. system: 28.8
Total CPU time : 801.4 s
atom # 1 q point # 2 iter # 19
chi: 1 -0.1469542908 residue: 0.0000010381
chi: 2 0.0002786162 residue: 0.0000000540
Average number of iter. to solve lin. system: 26.5
Total CPU time : 821.5 s
atom # 1 q point # 2 iter # 20
chi: 1 -0.1469553773 residue: 0.0000010864
chi: 2 0.0002791828 residue: 0.0000005666
Average number of iter. to solve lin. system: 29.5
Total CPU time : 846.2 s
atom # 1 q point # 2 iter # 21
chi: 1 -0.1469549447 residue: 0.0000004326
chi: 2 0.0002786149 residue: 0.0000005679
Average number of iter. to solve lin. system: 28.4
Total CPU time : 868.1 s
atom # 1 q point # 2 iter # 22
chi: 1 -0.1469556142 residue: 0.0000006695
chi: 2 0.0002786770 residue: 0.0000000621
Average number of iter. to solve lin. system: 30.6
Total CPU time : 892.8 s
atom # 1 q point # 2 iter # 23
chi: 1 -0.1469554569 residue: 0.0000001573
chi: 2 0.0002787731 residue: 0.0000000961
Average number of iter. to solve lin. system: 27.5
Total CPU time : 914.8 s
atom # 1 q point # 2 iter # 24
chi: 1 -0.1469555767 residue: 0.0000001198
chi: 2 0.0002787376 residue: 0.0000000355
Average number of iter. to solve lin. system: 29.2
Total CPU time : 942.2 s
atom # 1 q point # 2 iter # 25
chi: 1 -0.1469555736 residue: 0.0000000030
chi: 2 0.0002787076 residue: 0.0000000300
Average number of iter. to solve lin. system: 28.3
Total CPU time : 965.3 s
atom # 1 q point # 2 iter # 26
chi: 1 -0.1469555816 residue: 0.0000000080
chi: 2 0.0002787280 residue: 0.0000000204
Average number of iter. to solve lin. system: 27.8
Total CPU time : 987.7 s
atom # 1 q point # 2 iter # 27
chi: 1 -0.1469555721 residue: 0.0000000096
chi: 2 0.0002787128 residue: 0.0000000152
Average number of iter. to solve lin. system: 28.2
Total CPU time : 1010.7 s
atom # 1 q point # 2 iter # 28
chi: 1 -0.1469555851 residue: 0.0000000130
chi: 2 0.0002787211 residue: 0.0000000083
Average number of iter. to solve lin. system: 27.2
Total CPU time : 1032.9 s
atom # 1 q point # 2 iter # 29
chi: 1 -0.1469555751 residue: 0.0000000100
chi: 2 0.0002787221 residue: 0.0000000011
Average number of iter. to solve lin. system: 29.4
Total CPU time : 1055.0 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 3 = ( 0.5607440 0.3237457 -0.3888149 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 604 302 91 26228 9265 1526
Max 605 303 92 26230 9266 1527
Sum 4837 2421 729 209835 74123 12215
bravais-lattice index = 0
lattice parameter (alat) = 14.5533 a.u.
unit-cell volume = 1819.5403 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 70.00 (up: 38.00, down: 32.00)
number of Kohn-Sham states= 42
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 360.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 14.553300 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.602460 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.445836 0.257404 0.857306 )
a(2) = ( -0.445836 0.257404 0.857306 )
a(3) = ( 0.000000 -0.514807 0.857306 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.121488 0.647491 0.388815 )
b(2) = ( -1.121488 0.647491 0.388815 )
b(3) = ( 0.000000 -1.294983 0.388815 )
PseudoPot. # 1 for Cr read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 1718a9c5a14bf16cf5a234e4ea9a81f7
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1183 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 I read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/I.pbesol-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 746ee7a96524079bc466f499f5748830
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1247 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
Cr 14.00 51.99600 Cr( 1.00)
I 7.00 126.90450 I ( 1.00)
Starting magnetic structure
atomic species magnetization
Cr 0.000
I 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Cr 2 0.0000 0.0000 0.0000 0.0000
3 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Cr tau( 1) = ( 0.0000000 0.0000000 0.8582746 )
2 Cr tau( 2) = ( 0.0000000 0.0000000 1.7136430 )
3 I tau( 3) = ( 0.1333541 0.2583020 1.0603159 )
4 I tau( 4) = ( -0.1333541 -0.2583020 1.5116017 )
5 I tau( 5) = ( -0.1570191 0.2446390 1.5116017 )
6 I tau( 6) = ( 0.1570191 -0.2446390 1.0603159 )
7 I tau( 7) = ( -0.2903732 -0.0136630 1.0603159 )
8 I tau( 8) = ( 0.2903732 0.0136630 1.5116017 )
number of k points= 16
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.0000000
k( 3) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.1250000
k( 4) = ( 0.5607440 0.9712370 -0.5832224), wk = 0.0000000
k( 5) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k( 6) = ( 1.1214879 0.6474914 -0.7776299), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k( 8) = ( 0.5607440 0.3237457 -0.9720374), wk = 0.0000000
k( 9) = ( -0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k( 10) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.0000000
k( 11) = ( 0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k( 12) = ( 1.1214879 0.0000000 -0.5832224), wk = 0.0000000
k( 13) = ( -0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k( 14) = ( 0.0000000 0.6474914 -0.7776299), wk = 0.0000000
k( 15) = ( 0.0000000 -0.6474914 -0.3888149), wk = 0.1250000
k( 16) = ( 0.5607440 -0.3237457 -0.7776299), wk = 0.0000000
Dense grid: 209835 G-vectors FFT dimensions: ( 90, 90, 90)
Smooth grid: 74123 G-vectors FFT dimensions: ( 64, 64, 64)
Estimated max dynamical RAM per process > 103.06 MB
Estimated total dynamical RAM > 824.52 MB
Generating pointlists ...
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/CrI3.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
atom 1 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
spin 1
eigenvalues:
0.498 0.498 0.985 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.103 0.579 0.052 0.266 0.000
0.579 0.103 0.266 0.052 0.000
0.049 0.270 0.114 0.567 0.000
0.270 0.049 0.567 0.114 0.000
occupations:
0.985 0.000 -0.000 -0.000 -0.000
0.000 0.653 -0.000 -0.227 -0.001
-0.000 -0.000 0.653 -0.001 0.227
-0.000 -0.227 -0.001 0.830 0.000
-0.000 -0.001 0.227 0.000 0.830
spin 2
eigenvalues:
0.067 0.071 0.071 0.262 0.262
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.048 0.274 0.098 0.580
0.000 0.274 0.048 0.580 0.098
0.000 0.098 0.580 0.045 0.277
0.000 0.580 0.098 0.277 0.045
occupations:
0.067 -0.000 -0.000 -0.000 -0.000
-0.000 0.201 -0.000 0.089 -0.001
-0.000 -0.000 0.201 -0.001 -0.089
-0.000 0.089 -0.001 0.133 0.000
-0.000 -0.001 -0.089 0.000 0.133
atomic mag. moment = 3.215387
atom 2 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
spin 1
eigenvalues:
0.498 0.498 0.985 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.103 0.579 0.052 0.266 0.000
0.579 0.103 0.266 0.052 0.000
0.049 0.270 0.114 0.567 0.000
0.270 0.049 0.567 0.114 0.000
occupations:
0.985 0.000 -0.000 -0.000 -0.000
0.000 0.653 -0.000 -0.227 -0.001
-0.000 -0.000 0.653 -0.001 0.227
-0.000 -0.227 -0.001 0.830 0.000
-0.000 -0.001 0.227 0.000 0.830
spin 2
eigenvalues:
0.067 0.071 0.071 0.262 0.262
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.048 0.274 0.098 0.580
0.000 0.274 0.048 0.580 0.098
0.000 0.098 0.580 0.045 0.277
0.000 0.580 0.098 0.277 0.045
occupations:
0.067 -0.000 -0.000 -0.000 -0.000
-0.000 0.201 -0.000 0.089 -0.001
-0.000 -0.000 0.201 -0.001 -0.089
-0.000 0.089 -0.001 0.133 0.000
-0.000 -0.001 -0.089 0.000 0.133
atomic mag. moment = 3.215387
N of occupied +U levels = 9.367263
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 44 atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 18.8
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 ( 9249 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1517 -39.1425 -39.1425 -39.1383 -39.1383
-8.3547 -7.3684 -7.1868 -7.1868 -7.1072 -7.1072 0.1145 0.1297
1.0095 1.0095 1.1127 1.1127 1.4109 2.0273 2.0273 2.0447
2.4199 2.4199 2.7637 3.4694 3.4694 3.6261 3.9003 3.9334
3.9334 4.2664 4.2664 4.5026 4.6477 4.6477 5.9647 5.9647
6.2373 6.2373
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.5607 0.9712-0.5832 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 1.1215 0.6475-0.7776 ( 9249 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1517 -39.1425 -39.1425 -39.1383 -39.1383
-8.3547 -7.3684 -7.1868 -7.1868 -7.1072 -7.1072 0.1145 0.1297
1.0095 1.0095 1.1127 1.1127 1.4109 2.0273 2.0273 2.0447
2.4199 2.4199 2.7637 3.4694 3.4694 3.6261 3.9003 3.9334
3.9334 4.2664 4.2664 4.5026 4.6477 4.6477 5.9647 5.9647
6.2373 6.2373
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-67.6905 -67.6903 -39.1518 -39.1503 -39.1420 -39.1420 -39.1384 -39.1384
-8.1683 -7.6330 -7.2054 -7.2054 -7.0914 -7.0914 0.0305 1.0297
1.1800 1.1800 1.1965 1.1965 1.5562 1.9445 1.9445 1.9877
2.3899 2.3899 2.5743 3.0975 3.3741 3.3741 3.6246 3.9982
3.9982 4.0863 4.0863 4.1381 4.5444 4.5444 5.6974 5.6974
6.2852 6.2852
k = 0.5607 0.3237-0.9720 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k =-0.5607-0.3237-0.1944 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-67.6905 -67.6903 -39.1518 -39.1503 -39.1420 -39.1420 -39.1384 -39.1384
-8.1683 -7.6330 -7.2054 -7.2054 -7.0914 -7.0914 0.0305 1.0297
1.1800 1.1800 1.1965 1.1965 1.5562 1.9445 1.9445 1.9877
2.3899 2.3899 2.5743 3.0975 3.3741 3.3741 3.6246 3.9982
3.9982 4.0863 4.0863 4.1381 4.5444 4.5444 5.6974 5.6974
6.2852 6.2852
k = 0.5607-0.3237-0.1944 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 1.1215 0.0000-0.5832 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k =-0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.0000 0.6475-0.7776 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.0000-0.6475-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.5607-0.3237-0.7776 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev):
-64.6528 -64.6527 -36.1686 -36.1678 -36.1367 -36.1367 -36.1319 -36.1319
-8.3551 -7.4134 -7.2301 -7.2301 -7.1498 -7.1498 0.3225 0.4387
1.1474 1.1474 1.3518 1.3518 1.4707 2.2544 2.6548 2.6548
2.8038 2.9186 2.9186 3.9981 3.9981 4.4601 4.5050 4.5050
6.5623 6.5623 6.5876 6.5983 6.8579 6.8579 7.4004 7.4004
7.5430 7.5430
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.5607 0.9712-0.5832 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 1.1215 0.6475-0.7776 ( 9249 PWs) bands (ev):
-64.6528 -64.6527 -36.1686 -36.1678 -36.1367 -36.1367 -36.1319 -36.1319
-8.3551 -7.4134 -7.2301 -7.2301 -7.1498 -7.1498 0.3225 0.4387
1.1474 1.1474 1.3518 1.3518 1.4707 2.2544 2.6548 2.6548
2.8038 2.9186 2.9186 3.9981 3.9981 4.4601 4.5050 4.5050
6.5623 6.5623 6.5876 6.5983 6.8579 6.8579 7.4004 7.4004
7.5430 7.5430
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-64.6528 -64.6526 -36.1682 -36.1664 -36.1363 -36.1363 -36.1320 -36.1320
-8.1647 -7.6773 -7.2479 -7.2479 -7.1348 -7.1348 0.3238 1.3137
1.3648 1.3648 1.4536 1.4536 1.6449 2.2340 2.4846 2.4846
2.5492 2.8250 2.8250 3.1334 3.8078 3.8078 4.3752 4.3752
6.5706 6.5706 6.5724 6.7377 6.8906 6.8906 7.2232 7.2232
7.5853 7.5853
k = 0.5607 0.3237-0.9720 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k =-0.5607-0.3237-0.1944 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-64.6528 -64.6526 -36.1682 -36.1664 -36.1363 -36.1363 -36.1320 -36.1320
-8.1647 -7.6773 -7.2479 -7.2479 -7.1348 -7.1348 0.3238 1.3137
1.3648 1.3648 1.4536 1.4536 1.6449 2.2340 2.4846 2.4846
2.5492 2.8250 2.8250 3.1334 3.8078 3.8078 4.3752 4.3752
6.5706 6.5706 6.5724 6.7377 6.8906 6.8906 7.2232 7.2232
7.5853 7.5853
k = 0.5607-0.3237-0.1944 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 1.1215 0.0000-0.5832 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k =-0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.0000 0.6475-0.7776 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.0000-0.6475-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.5607-0.3237-0.7776 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
highest occupied, lowest unoccupied level (ev): 4.6939 5.6974
Writing output data file CrI3.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 1
+ 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 )
This transformation sends q -> -q+G
isym = 2 identity
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 )
G cutoff = 1931.3711 ( 26230 G-vectors) FFT grid: ( 90, 90, 90)
G cutoff = 965.6855 ( 9266 G-vectors) smooth grid: ( 64, 64, 64)
Number of k (and k+q if q/=0) points = 32
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 2) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.0000000
k ( 3) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.1250000
k ( 4) = ( 0.5607440 0.9712370 -0.5832224), wk = 0.0000000
k ( 5) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k ( 6) = ( 1.1214879 0.6474914 -0.7776299), wk = 0.0000000
k ( 7) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k ( 8) = ( 0.5607440 0.3237457 -0.9720374), wk = 0.0000000
k ( 9) = ( -0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k ( 10) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.0000000
k ( 11) = ( 0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k ( 12) = ( 1.1214879 0.0000000 -0.5832224), wk = 0.0000000
k ( 13) = ( -0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k ( 14) = ( 0.0000000 0.6474914 -0.7776299), wk = 0.0000000
k ( 15) = ( 0.0000000 -0.6474914 -0.3888149), wk = 0.1250000
k ( 16) = ( 0.5607440 -0.3237457 -0.7776299), wk = 0.0000000
k ( 17) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 18) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.0000000
k ( 19) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.1250000
k ( 20) = ( 0.5607440 0.9712370 -0.5832224), wk = 0.0000000
k ( 21) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k ( 22) = ( 1.1214879 0.6474914 -0.7776299), wk = 0.0000000
k ( 23) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k ( 24) = ( 0.5607440 0.3237457 -0.9720374), wk = 0.0000000
k ( 25) = ( -0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k ( 26) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.0000000
k ( 27) = ( 0.5607440 -0.3237457 -0.1944075), wk = 0.1250000
k ( 28) = ( 1.1214879 0.0000000 -0.5832224), wk = 0.0000000
k ( 29) = ( -0.5607440 0.3237457 -0.3888149), wk = 0.1250000
k ( 30) = ( 0.0000000 0.6474914 -0.7776299), wk = 0.0000000
k ( 31) = ( 0.0000000 -0.6474914 -0.3888149), wk = 0.1250000
k ( 32) = ( 0.5607440 -0.3237457 -0.7776299), 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 = 0.1250000
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) = ( -0.0000000 -0.5000000 0.0000000), wk = 0.1250000
k ( 12) = ( 0.0000000 -1.0000000 -0.5000000), wk = 0.0000000
k ( 13) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.1250000
k ( 14) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 15) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.1250000
k ( 16) = ( -0.5000000 -1.0000000 -0.5000000), wk = 0.0000000
k ( 17) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 19) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k ( 20) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 22) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 23) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.1250000
k ( 24) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 25) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.1250000
k ( 26) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 27) = ( -0.0000000 -0.5000000 0.0000000), wk = 0.1250000
k ( 28) = ( 0.0000000 -1.0000000 -0.5000000), wk = 0.0000000
k ( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.1250000
k ( 30) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 31) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.1250000
k ( 32) = ( -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 : 17m40.07s CPU 18m 1.29s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 3 iter # 1
chi: 1 -0.5527298076
chi: 2 -0.0052944111
Average number of iter. to solve lin. system: 64.5
Total CPU time : 1125.0 s
atom # 1 q point # 3 iter # 2
chi: 1 0.6191000046 residue: 1.1718298123
chi: 2 0.0168930851 residue: 0.0221874963
Average number of iter. to solve lin. system: 28.5
Total CPU time : 1146.8 s
atom # 1 q point # 3 iter # 3
chi: 1 -0.1050928136 residue: 0.7241928183
chi: 2 -0.0035380139 residue: 0.0204310991
Average number of iter. to solve lin. system: 25.5
Total CPU time : 1166.6 s
atom # 1 q point # 3 iter # 4
chi: 1 -0.1449451543 residue: 0.0398523407
chi: 2 0.0059794880 residue: 0.0095175019
Average number of iter. to solve lin. system: 26.1
Total CPU time : 1188.2 s
atom # 1 q point # 3 iter # 5
chi: 1 -0.1493815344 residue: 0.0044363800
chi: 2 -0.0044807522 residue: 0.0104602402
Average number of iter. to solve lin. system: 26.9
Total CPU time : 1210.9 s
atom # 1 q point # 3 iter # 6
chi: 1 -0.1489245729 residue: 0.0004569614
chi: 2 0.0009153196 residue: 0.0053960718
Average number of iter. to solve lin. system: 27.2
Total CPU time : 1234.5 s
atom # 1 q point # 3 iter # 7
chi: 1 -0.1466677037 residue: 0.0022568693
chi: 2 -0.0007590107 residue: 0.0016743303
Average number of iter. to solve lin. system: 27.9
Total CPU time : 1258.5 s
atom # 1 q point # 3 iter # 8
chi: 1 -0.1466714449 residue: 0.0000037412
chi: 2 -0.0001581308 residue: 0.0006008799
Average number of iter. to solve lin. system: 28.2
Total CPU time : 1286.1 s
atom # 1 q point # 3 iter # 9
chi: 1 -0.1467437752 residue: 0.0000723303
chi: 2 -0.0003311234 residue: 0.0001729926
Average number of iter. to solve lin. system: 29.8
Total CPU time : 1310.2 s
atom # 1 q point # 3 iter # 10
chi: 1 -0.1470384025 residue: 0.0002946273
chi: 2 -0.0002299187 residue: 0.0001012047
Average number of iter. to solve lin. system: 29.5
Total CPU time : 1335.9 s
atom # 1 q point # 3 iter # 11
chi: 1 -0.1469712547 residue: 0.0000671478
chi: 2 -0.0002166831 residue: 0.0000132356
Average number of iter. to solve lin. system: 28.8
Total CPU time : 1358.5 s
atom # 1 q point # 3 iter # 12
chi: 1 -0.1470540745 residue: 0.0000828198
chi: 2 -0.0002333033 residue: 0.0000166202
Average number of iter. to solve lin. system: 30.0
Total CPU time : 1382.6 s
atom # 1 q point # 3 iter # 13
chi: 1 -0.1470377311 residue: 0.0000163434
chi: 2 -0.0002275585 residue: 0.0000057448
Average number of iter. to solve lin. system: 29.1
Total CPU time : 1407.8 s
atom # 1 q point # 3 iter # 14
chi: 1 -0.1470330359 residue: 0.0000046952
chi: 2 -0.0002248328 residue: 0.0000027257
Average number of iter. to solve lin. system: 30.1
Total CPU time : 1431.8 s
atom # 1 q point # 3 iter # 15
chi: 1 -0.1470369731 residue: 0.0000039372
chi: 2 -0.0002292669 residue: 0.0000044341
Average number of iter. to solve lin. system: 29.7
Total CPU time : 1456.0 s
atom # 1 q point # 3 iter # 16
chi: 1 -0.1470383714 residue: 0.0000013982
chi: 2 -0.0002220348 residue: 0.0000072321
Average number of iter. to solve lin. system: 28.4
Total CPU time : 1478.4 s
atom # 1 q point # 3 iter # 17
chi: 1 -0.1470357035 residue: 0.0000026678
chi: 2 -0.0002266636 residue: 0.0000046288
Average number of iter. to solve lin. system: 27.4
Total CPU time : 1500.6 s
atom # 1 q point # 3 iter # 18
chi: 1 -0.1470364345 residue: 0.0000007310
chi: 2 -0.0002262353 residue: 0.0000004282
Average number of iter. to solve lin. system: 30.6
Total CPU time : 1523.8 s
atom # 1 q point # 3 iter # 19
chi: 1 -0.1470362653 residue: 0.0000001692
chi: 2 -0.0002264945 residue: 0.0000002592
Average number of iter. to solve lin. system: 27.5
Total CPU time : 1545.5 s
atom # 1 q point # 3 iter # 20
chi: 1 -0.1470361057 residue: 0.0000001596
chi: 2 -0.0002261034 residue: 0.0000003911
Average number of iter. to solve lin. system: 29.6
Total CPU time : 1568.8 s
atom # 1 q point # 3 iter # 21
chi: 1 -0.1470364500 residue: 0.0000003443
chi: 2 -0.0002262890 residue: 0.0000001855
Average number of iter. to solve lin. system: 28.1
Total CPU time : 1591.0 s
atom # 1 q point # 3 iter # 22
chi: 1 -0.1470365785 residue: 0.0000001285
chi: 2 -0.0002261682 residue: 0.0000001207
Average number of iter. to solve lin. system: 30.0
Total CPU time : 1613.5 s
atom # 1 q point # 3 iter # 23
chi: 1 -0.1470364538 residue: 0.0000001248
chi: 2 -0.0002262678 residue: 0.0000000995
Average number of iter. to solve lin. system: 28.2
Total CPU time : 1636.0 s
atom # 1 q point # 3 iter # 24
chi: 1 -0.1470365593 residue: 0.0000001056
chi: 2 -0.0002262152 residue: 0.0000000525
Average number of iter. to solve lin. system: 27.4
Total CPU time : 1659.1 s
atom # 1 q point # 3 iter # 25
chi: 1 -0.1470365615 residue: 0.0000000022
chi: 2 -0.0002262330 residue: 0.0000000177
Average number of iter. to solve lin. system: 30.9
Total CPU time : 1684.4 s
atom # 1 q point # 3 iter # 26
chi: 1 -0.1470365529 residue: 0.0000000086
chi: 2 -0.0002262185 residue: 0.0000000144
Average number of iter. to solve lin. system: 27.8
Total CPU time : 1706.4 s
atom # 1 q point # 3 iter # 27
chi: 1 -0.1470365597 residue: 0.0000000068
chi: 2 -0.0002262293 residue: 0.0000000108
Average number of iter. to solve lin. system: 28.8
Total CPU time : 1730.4 s
atom # 1 q point # 3 iter # 28
chi: 1 -0.1470365554 residue: 0.0000000044
chi: 2 -0.0002262278 residue: 0.0000000016
Average number of iter. to solve lin. system: 29.7
Total CPU time : 1752.8 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 4 = ( 0.0000000 0.0000000 -0.5832224 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 604 302 86 26228 9265 1439
Max 605 303 87 26230 9266 1441
Sum 4837 2421 695 209835 74123 11519
bravais-lattice index = 0
lattice parameter (alat) = 14.5533 a.u.
unit-cell volume = 1819.5403 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 70.00 (up: 38.00, down: 32.00)
number of Kohn-Sham states= 42
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 360.0000 Ry
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
celldm(1)= 14.553300 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.602460 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.445836 0.257404 0.857306 )
a(2) = ( -0.445836 0.257404 0.857306 )
a(3) = ( 0.000000 -0.514807 0.857306 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.121488 0.647491 0.388815 )
b(2) = ( -1.121488 0.647491 0.388815 )
b(3) = ( 0.000000 -1.294983 0.388815 )
PseudoPot. # 1 for Cr read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Cr.pbesol-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 1718a9c5a14bf16cf5a234e4ea9a81f7
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1183 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 I read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/I.pbesol-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 746ee7a96524079bc466f499f5748830
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1247 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
Cr 14.00 51.99600 Cr( 1.00)
I 7.00 126.90450 I ( 1.00)
Starting magnetic structure
atomic species magnetization
Cr 0.000
I 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Cr 2 0.0000 0.0000 0.0000 0.0000
3 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Cr tau( 1) = ( 0.0000000 0.0000000 0.8582746 )
2 Cr tau( 2) = ( 0.0000000 0.0000000 1.7136430 )
3 I tau( 3) = ( 0.1333541 0.2583020 1.0603159 )
4 I tau( 4) = ( -0.1333541 -0.2583020 1.5116017 )
5 I tau( 5) = ( -0.1570191 0.2446390 1.5116017 )
6 I tau( 6) = ( 0.1570191 -0.2446390 1.0603159 )
7 I tau( 7) = ( -0.2903732 -0.0136630 1.0603159 )
8 I tau( 8) = ( 0.2903732 0.0136630 1.5116017 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.0000000
k( 3) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.3750000
k( 4) = ( 0.0000000 0.6474914 -0.7776299), wk = 0.0000000
k( 5) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.3750000
k( 6) = ( 0.5607440 0.3237457 -0.9720374), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k( 8) = ( 0.0000000 0.0000000 -1.1664448), wk = 0.0000000
Dense grid: 209835 G-vectors FFT dimensions: ( 90, 90, 90)
Smooth grid: 74123 G-vectors FFT dimensions: ( 64, 64, 64)
Estimated max dynamical RAM per process > 103.03 MB
Estimated total dynamical RAM > 824.23 MB
Generating pointlists ...
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/CrI3.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
atom 1 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
spin 1
eigenvalues:
0.498 0.498 0.985 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.103 0.579 0.052 0.266 0.000
0.579 0.103 0.266 0.052 0.000
0.049 0.270 0.114 0.567 0.000
0.270 0.049 0.567 0.114 0.000
occupations:
0.985 0.000 -0.000 -0.000 -0.000
0.000 0.653 -0.000 -0.227 -0.001
-0.000 -0.000 0.653 -0.001 0.227
-0.000 -0.227 -0.001 0.830 0.000
-0.000 -0.001 0.227 0.000 0.830
spin 2
eigenvalues:
0.067 0.071 0.071 0.262 0.262
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.048 0.274 0.098 0.580
0.000 0.274 0.048 0.580 0.098
0.000 0.098 0.580 0.045 0.277
0.000 0.580 0.098 0.277 0.045
occupations:
0.067 -0.000 -0.000 -0.000 -0.000
-0.000 0.201 -0.000 0.089 -0.001
-0.000 -0.000 0.201 -0.001 -0.089
-0.000 0.089 -0.001 0.133 0.000
-0.000 -0.001 -0.089 0.000 0.133
atomic mag. moment = 3.215387
atom 2 Tr[ns(na)] (up, down, total) = 3.94951 0.73412 4.68363
spin 1
eigenvalues:
0.498 0.498 0.985 0.985 0.985
eigenvectors:
0.000 0.000 0.000 0.000 1.000
0.103 0.579 0.052 0.266 0.000
0.579 0.103 0.266 0.052 0.000
0.049 0.270 0.114 0.567 0.000
0.270 0.049 0.567 0.114 0.000
occupations:
0.985 0.000 -0.000 -0.000 -0.000
0.000 0.653 -0.000 -0.227 -0.001
-0.000 -0.000 0.653 -0.001 0.227
-0.000 -0.227 -0.001 0.830 0.000
-0.000 -0.001 0.227 0.000 0.830
spin 2
eigenvalues:
0.067 0.071 0.071 0.262 0.262
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.048 0.274 0.098 0.580
0.000 0.274 0.048 0.580 0.098
0.000 0.098 0.580 0.045 0.277
0.000 0.580 0.098 0.277 0.045
occupations:
0.067 -0.000 -0.000 -0.000 -0.000
-0.000 0.201 -0.000 0.089 -0.001
-0.000 -0.000 0.201 -0.001 -0.089
-0.000 0.089 -0.001 0.133 0.000
-0.000 -0.001 -0.089 0.000 0.133
atomic mag. moment = 3.215387
N of occupied +U levels = 9.367263
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 44 atomic wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 18.0
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 ( 9249 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1517 -39.1425 -39.1425 -39.1383 -39.1383
-8.3547 -7.3684 -7.1868 -7.1868 -7.1072 -7.1072 0.1145 0.1297
1.0095 1.0095 1.1127 1.1127 1.4109 2.0273 2.0273 2.0447
2.4199 2.4199 2.7637 3.4694 3.4694 3.6261 3.9003 3.9334
3.9334 4.2664 4.2664 4.5026 4.6477 4.6477 5.9647 5.9647
6.2373 6.2373
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-67.6905 -67.6903 -39.1518 -39.1503 -39.1420 -39.1420 -39.1384 -39.1384
-8.1683 -7.6330 -7.2054 -7.2054 -7.0914 -7.0914 0.0305 1.0297
1.1800 1.1800 1.1965 1.1965 1.5562 1.9445 1.9445 1.9877
2.3899 2.3899 2.5743 3.0975 3.3741 3.3741 3.6246 3.9982
3.9982 4.0863 4.0863 4.1381 4.5444 4.5444 5.6974 5.6974
6.2852 6.2852
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.0000 0.6475-0.7776 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1518 -39.1425 -39.1412 -39.1396 -39.1389
-7.8528 -7.6349 -7.3366 -7.3270 -7.2569 -7.0993 0.1382 0.7146
1.0917 1.1778 1.2438 1.5971 1.7639 1.9934 2.1498 2.2507
2.3839 2.4727 2.5632 3.1154 3.1850 3.3813 3.6059 3.7390
3.8332 4.0885 4.1232 4.3221 4.4591 4.5698 5.7486 5.8579
6.0587 6.1444
k = 0.5607 0.3237-0.9720 ( 9282 PWs) bands (ev):
-67.6905 -67.6904 -39.1520 -39.1515 -39.1425 -39.1415 -39.1396 -39.1389
-7.9256 -7.6979 -7.2562 -7.2317 -7.1810 -7.1789 0.0302 0.6251
0.7402 1.2717 1.2929 1.5898 1.6712 1.8750 2.1091 2.1586
2.2466 2.5575 3.2317 3.2808 3.3418 3.4618 3.5973 3.7633
3.8776 3.9820 4.1509 4.2169 4.5222 4.6939 5.8394 5.9495
6.0330 6.1425
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-67.6905 -67.6903 -39.1518 -39.1503 -39.1420 -39.1420 -39.1384 -39.1384
-8.1683 -7.6330 -7.2054 -7.2054 -7.0914 -7.0914 0.0305 1.0297
1.1800 1.1800 1.1965 1.1965 1.5562 1.9445 1.9445 1.9877
2.3899 2.3899 2.5743 3.0975 3.3741 3.3741 3.6246 3.9982
3.9982 4.0863 4.0863 4.1381 4.5444 4.5444 5.6974 5.6974
6.2852 6.2852
k = 0.0000 0.0000-1.1664 ( 9249 PWs) bands (ev):
-67.6905 -67.6904 -39.1521 -39.1517 -39.1425 -39.1425 -39.1383 -39.1383
-8.3547 -7.3684 -7.1868 -7.1868 -7.1072 -7.1072 0.1145 0.1297
1.0095 1.0095 1.1127 1.1127 1.4109 2.0273 2.0273 2.0447
2.4199 2.4199 2.7637 3.4694 3.4694 3.6261 3.9003 3.9334
3.9334 4.2664 4.2664 4.5026 4.6477 4.6477 5.9647 5.9647
6.2373 6.2373
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 9249 PWs) bands (ev):
-64.6528 -64.6527 -36.1686 -36.1678 -36.1367 -36.1367 -36.1319 -36.1319
-8.3551 -7.4134 -7.2301 -7.2301 -7.1498 -7.1498 0.3225 0.4387
1.1474 1.1474 1.3518 1.3518 1.4707 2.2544 2.6548 2.6548
2.8038 2.9186 2.9186 3.9981 3.9981 4.4601 4.5050 4.5050
6.5623 6.5623 6.5876 6.5983 6.8579 6.8579 7.4004 7.4004
7.5430 7.5430
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-64.6528 -64.6526 -36.1682 -36.1664 -36.1363 -36.1363 -36.1320 -36.1320
-8.1647 -7.6773 -7.2479 -7.2479 -7.1348 -7.1348 0.3238 1.3137
1.3648 1.3648 1.4536 1.4536 1.6449 2.2340 2.4846 2.4846
2.5492 2.8250 2.8250 3.1334 3.8078 3.8078 4.3752 4.3752
6.5706 6.5706 6.5724 6.7377 6.8906 6.8906 7.2232 7.2232
7.5853 7.5853
k = 0.0000 0.6475-0.1944 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.0000 0.6475-0.7776 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.5607 0.3237-0.3888 ( 9276 PWs) bands (ev):
-64.6528 -64.6527 -36.1685 -36.1680 -36.1368 -36.1353 -36.1333 -36.1323
-7.8614 -7.6605 -7.3797 -7.3703 -7.2993 -7.1394 0.3892 0.9608
1.2517 1.3914 1.4148 1.8333 2.1884 2.4239 2.5171 2.5274
2.7756 2.7984 3.2010 3.2781 3.3899 3.7729 3.8236 4.2339
6.4200 6.4422 6.6909 6.7882 6.9044 6.9715 7.1553 7.3304
7.4375 7.5312
k = 0.5607 0.3237-0.9720 ( 9282 PWs) bands (ev):
-64.6528 -64.6527 -36.1684 -36.1678 -36.1368 -36.1356 -36.1333 -36.1323
-7.9348 -7.7242 -7.2996 -7.2757 -7.2230 -7.2195 0.2742 0.7945
0.8682 1.4201 1.6292 1.9028 1.9952 2.2560 2.5397 2.5414
2.6854 3.1929 3.3437 3.5077 3.5227 3.8916 3.9494 4.2589
6.3438 6.4029 6.7633 6.8576 6.8642 6.9743 7.1740 7.3950
7.4955 7.5092
k = 0.0000 0.0000-0.5832 ( 9200 PWs) bands (ev):
-64.6528 -64.6526 -36.1682 -36.1664 -36.1363 -36.1363 -36.1320 -36.1320
-8.1647 -7.6773 -7.2479 -7.2479 -7.1348 -7.1348 0.3238 1.3137
1.3648 1.3648 1.4536 1.4536 1.6449 2.2340 2.4846 2.4846
2.5492 2.8250 2.8250 3.1334 3.8078 3.8078 4.3752 4.3752
6.5706 6.5706 6.5724 6.7377 6.8906 6.8906 7.2232 7.2232
7.5853 7.5853
k = 0.0000 0.0000-1.1664 ( 9249 PWs) bands (ev):
-64.6528 -64.6527 -36.1686 -36.1678 -36.1367 -36.1367 -36.1319 -36.1319
-8.3551 -7.4134 -7.2301 -7.2301 -7.1498 -7.1498 0.3225 0.4387
1.1474 1.1474 1.3518 1.3518 1.4707 2.2544 2.6548 2.6548
2.8038 2.9186 2.9186 3.9981 3.9981 4.4601 4.5050 4.5050
6.5623 6.5623 6.5876 6.5983 6.8579 6.8579 7.4004 7.4004
7.5430 7.5430
highest occupied, lowest unoccupied level (ev): 4.6939 5.6974
Writing output data file CrI3.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 3
+ 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 = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 4 identity
cryst. s( 4) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 1931.3711 ( 26230 G-vectors) FFT grid: ( 90, 90, 90)
G cutoff = 965.6855 ( 9266 G-vectors) smooth grid: ( 64, 64, 64)
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) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.0000000
k ( 3) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.3750000
k ( 4) = ( 0.0000000 0.6474914 -0.7776299), wk = 0.0000000
k ( 5) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.3750000
k ( 6) = ( 0.5607440 0.3237457 -0.9720374), wk = 0.0000000
k ( 7) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k ( 8) = ( 0.0000000 0.0000000 -1.1664448), wk = 0.0000000
k ( 9) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k ( 10) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.0000000
k ( 11) = ( 0.0000000 0.6474914 -0.1944075), wk = 0.3750000
k ( 12) = ( 0.0000000 0.6474914 -0.7776299), wk = 0.0000000
k ( 13) = ( 0.5607440 0.3237457 -0.3888149), wk = 0.3750000
k ( 14) = ( 0.5607440 0.3237457 -0.9720374), wk = 0.0000000
k ( 15) = ( 0.0000000 0.0000000 -0.5832224), wk = 0.1250000
k ( 16) = ( 0.0000000 0.0000000 -1.1664448), 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 : 28m51.82s CPU 29m26.41s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 4 iter # 1
chi: 1 -0.5414022034
chi: 2 -0.0203657146
Average number of iter. to solve lin. system: 55.8
Total CPU time : 1786.6 s
atom # 1 q point # 4 iter # 2
chi: 1 0.5682318612 residue: 1.1096340646
chi: 2 0.0559949297 residue: 0.0763606443
Average number of iter. to solve lin. system: 25.4
Total CPU time : 1799.7 s
atom # 1 q point # 4 iter # 3
chi: 1 -0.1111543009 residue: 0.6793861620
chi: 2 -0.0062858887 residue: 0.0622808184
Average number of iter. to solve lin. system: 22.8
Total CPU time : 1811.7 s
atom # 1 q point # 4 iter # 4
chi: 1 -0.1391801514 residue: 0.0280258505
chi: 2 0.0129055383 residue: 0.0191914271
Average number of iter. to solve lin. system: 22.9
Total CPU time : 1823.3 s
atom # 1 q point # 4 iter # 5
chi: 1 -0.1490260119 residue: 0.0098458605
chi: 2 -0.0023945341 residue: 0.0153000724
Average number of iter. to solve lin. system: 23.1
Total CPU time : 1836.1 s
atom # 1 q point # 4 iter # 6
chi: 1 -0.1478660281 residue: 0.0011599837
chi: 2 0.0010352554 residue: 0.0034297896
Average number of iter. to solve lin. system: 25.2
Total CPU time : 1848.0 s
atom # 1 q point # 4 iter # 7
chi: 1 -0.1459638204 residue: 0.0019022077
chi: 2 -0.0015433688 residue: 0.0025786242
Average number of iter. to solve lin. system: 24.6
Total CPU time : 1860.1 s
atom # 1 q point # 4 iter # 8
chi: 1 -0.1460891892 residue: 0.0001253688
chi: 2 -0.0009598063 residue: 0.0005835625
Average number of iter. to solve lin. system: 24.5
Total CPU time : 1871.8 s
atom # 1 q point # 4 iter # 9
chi: 1 -0.1459822299 residue: 0.0001069594
chi: 2 -0.0008857282 residue: 0.0000740781
Average number of iter. to solve lin. system: 27.2
Total CPU time : 1885.2 s
atom # 1 q point # 4 iter # 10
chi: 1 -0.1464227188 residue: 0.0004404889
chi: 2 -0.0010537229 residue: 0.0001679947
Average number of iter. to solve lin. system: 25.4
Total CPU time : 1899.9 s
atom # 1 q point # 4 iter # 11
chi: 1 -0.1462558030 residue: 0.0001669157
chi: 2 -0.0008978627 residue: 0.0001558602
Average number of iter. to solve lin. system: 26.2
Total CPU time : 1914.8 s
atom # 1 q point # 4 iter # 12
chi: 1 -0.1463447624 residue: 0.0000889594
chi: 2 -0.0009238365 residue: 0.0000259738
Average number of iter. to solve lin. system: 24.8
Total CPU time : 1928.6 s
atom # 1 q point # 4 iter # 13
chi: 1 -0.1463916371 residue: 0.0000468747
chi: 2 -0.0009506232 residue: 0.0000267866
Average number of iter. to solve lin. system: 25.9
Total CPU time : 1941.3 s
atom # 1 q point # 4 iter # 14
chi: 1 -0.1464164493 residue: 0.0000248122
chi: 2 -0.0009155770 residue: 0.0000350461
Average number of iter. to solve lin. system: 27.6
Total CPU time : 1954.5 s
atom # 1 q point # 4 iter # 15
chi: 1 -0.1463948468 residue: 0.0000216025
chi: 2 -0.0009302494 residue: 0.0000146724
Average number of iter. to solve lin. system: 23.8
Total CPU time : 1966.9 s
atom # 1 q point # 4 iter # 16
chi: 1 -0.1464110359 residue: 0.0000161891
chi: 2 -0.0009291149 residue: 0.0000011345
Average number of iter. to solve lin. system: 27.6
Total CPU time : 1982.3 s
atom # 1 q point # 4 iter # 17
chi: 1 -0.1463956636 residue: 0.0000153723
chi: 2 -0.0009284199 residue: 0.0000006950
Average number of iter. to solve lin. system: 27.1
Total CPU time : 1996.1 s
atom # 1 q point # 4 iter # 18
chi: 1 -0.1464015929 residue: 0.0000059293
chi: 2 -0.0009301542 residue: 0.0000017343
Average number of iter. to solve lin. system: 24.2
Total CPU time : 2009.1 s
atom # 1 q point # 4 iter # 19
chi: 1 -0.1464016882 residue: 0.0000000953
chi: 2 -0.0009310767 residue: 0.0000009225
Average number of iter. to solve lin. system: 26.1
Total CPU time : 2022.6 s
atom # 1 q point # 4 iter # 20
chi: 1 -0.1464005097 residue: 0.0000011785
chi: 2 -0.0009274898 residue: 0.0000035869
Average number of iter. to solve lin. system: 24.5
Total CPU time : 2036.0 s
atom # 1 q point # 4 iter # 21
chi: 1 -0.1464009027 residue: 0.0000003931
chi: 2 -0.0009298025 residue: 0.0000023127
Average number of iter. to solve lin. system: 25.8
Total CPU time : 2049.4 s
atom # 1 q point # 4 iter # 22
chi: 1 -0.1464012690 residue: 0.0000003663
chi: 2 -0.0009296761 residue: 0.0000001263
Average number of iter. to solve lin. system: 25.0
Total CPU time : 2062.6 s
atom # 1 q point # 4 iter # 23
chi: 1 -0.1464007359 residue: 0.0000005331
chi: 2 -0.0009295492 residue: 0.0000001269
Average number of iter. to solve lin. system: 25.4
Total CPU time : 2076.6 s
atom # 1 q point # 4 iter # 24
chi: 1 -0.1464010809 residue: 0.0000003450
chi: 2 -0.0009296457 residue: 0.0000000965
Average number of iter. to solve lin. system: 26.9
Total CPU time : 2092.1 s
atom # 1 q point # 4 iter # 25
chi: 1 -0.1464008773 residue: 0.0000002036
chi: 2 -0.0009296372 residue: 0.0000000085
Average number of iter. to solve lin. system: 25.4
Total CPU time : 2105.4 s
atom # 1 q point # 4 iter # 26
chi: 1 -0.1464006616 residue: 0.0000002157
chi: 2 -0.0009294646 residue: 0.0000001726
Average number of iter. to solve lin. system: 26.5
Total CPU time : 2120.7 s
atom # 1 q point # 4 iter # 27
chi: 1 -0.1464007371 residue: 0.0000000755
chi: 2 -0.0009296576 residue: 0.0000001930
Average number of iter. to solve lin. system: 24.5
Total CPU time : 2135.0 s
atom # 1 q point # 4 iter # 28
chi: 1 -0.1464006541 residue: 0.0000000830
chi: 2 -0.0009295618 residue: 0.0000000958
Average number of iter. to solve lin. system: 26.2
Total CPU time : 2149.2 s
atom # 1 q point # 4 iter # 29
chi: 1 -0.1464006139 residue: 0.0000000403
chi: 2 -0.0009295652 residue: 0.0000000034
Average number of iter. to solve lin. system: 27.8
Total CPU time : 2164.1 s
atom # 1 q point # 4 iter # 30
chi: 1 -0.1464006409 residue: 0.0000000270
chi: 2 -0.0009295676 residue: 0.0000000024
Average number of iter. to solve lin. system: 26.6
Total CPU time : 2177.1 s
atom # 1 q point # 4 iter # 31
chi: 1 -0.1464006275 residue: 0.0000000134
chi: 2 -0.0009295680 residue: 0.0000000003
Average number of iter. to solve lin. system: 27.8
Total CPU time : 2191.3 s
atom # 1 q point # 4 iter # 32
chi: 1 -0.1464006276 residue: 0.0000000001
chi: 2 -0.0009295660 residue: 0.0000000019
Average number of iter. to solve lin. system: 25.0
Total CPU time : 2205.4 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 = 0.000000000 0.647491356 -0.194407472
Number of q in the star = 3
List of q in the star:
1 0.000000000 0.647491356 -0.194407472
2 -0.560743963 -0.323745678 -0.194407472
3 0.560743963 -0.323745678 -0.194407472
q # 3 = 0.560743963 0.323745678 -0.388814944
Number of q in the star = 3
List of q in the star:
1 0.560743963 0.323745678 -0.388814944
2 -0.560743963 0.323745678 -0.388814944
3 0.000000000 -0.647491356 -0.388814944
q # 4 = 0.000000000 0.000000000 -0.583222415
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.583222415
Post-processing calculation of Hubbard parameters ...
PRINTING TIMING FROM PWSCF ROUTINES:
init_run : 8.16s CPU 8.27s WALL ( 4 calls)
electrons : 62.50s CPU 63.01s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.76s CPU 0.78s WALL ( 4 calls)
wfcinit:atom : 0.05s CPU 0.05s WALL ( 88 calls)
wfcinit:wfcr : 3.27s CPU 3.30s WALL ( 88 calls)
potinit : 2.08s CPU 2.10s WALL ( 4 calls)
hinit0 : 4.20s CPU 4.20s WALL ( 4 calls)
Called by electrons:
c_bands : 62.50s CPU 63.00s WALL ( 4 calls)
v_of_rho : 0.74s CPU 0.75s WALL ( 5 calls)
v_h : 0.02s CPU 0.02s WALL ( 5 calls)
v_xc : 0.72s CPU 0.72s WALL ( 5 calls)
newd : 1.07s CPU 1.16s WALL ( 5 calls)
PAW_pot : 1.75s CPU 1.77s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 1.58s CPU 1.79s WALL ( 1688 calls)
cegterg : 58.04s CPU 58.32s WALL ( 103 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1141.92s CPU 1169.21s WALL ( 60091 calls)
s_psi : 154.84s CPU 155.15s WALL ( 119911 calls)
g_psi : 0.36s CPU 0.37s WALL ( 1632 calls)
cdiaghg : 7.23s CPU 7.22s WALL ( 1720 calls)
cegterg:over : 3.98s CPU 4.00s WALL ( 1632 calls)
cegterg:upda : 2.94s CPU 2.93s WALL ( 1632 calls)
cegterg:last : 2.33s CPU 2.33s WALL ( 442 calls)
Called by h_psi:
h_psi:pot : 1101.59s CPU 1127.70s WALL ( 60091 calls)
h_psi:calbec : 78.18s CPU 78.40s WALL ( 60091 calls)
vloc_psi : 949.71s CPU 974.97s WALL ( 60091 calls)
add_vuspsi : 73.62s CPU 74.08s WALL ( 60091 calls)
vhpsi : 29.79s CPU 30.09s WALL ( 60091 calls)
General routines
calbec : 175.67s CPU 176.37s WALL ( 181426 calls)
fft : 15.52s CPU 15.68s WALL ( 3482 calls)
ffts : 0.31s CPU 0.31s WALL ( 476 calls)
fftw : 914.03s CPU 922.03s WALL ( 3125132 calls)
interpolate : 2.12s CPU 2.14s WALL ( 476 calls)
davcio : 22.89s CPU 30.09s WALL ( 71976 calls)
Parallel routines
fft_scatt_xy : 180.21s CPU 183.81s WALL ( 3129090 calls)
fft_scatt_yz : 258.46s CPU 254.01s WALL ( 3129090 calls)
Hubbard U routines
vhpsi : 29.79s CPU 30.09s WALL ( 60091 calls)
PAW routines
PAW_pot : 1.75s CPU 1.77s WALL ( 5 calls)
init_vloc : 1.31s CPU 1.31s WALL ( 5 calls)
init_us_1 : 0.87s CPU 0.87s WALL ( 5 calls)
newd : 1.07s CPU 1.16s WALL ( 5 calls)
add_vuspsi : 73.62s CPU 74.08s WALL ( 60091 calls)
PRINTING TIMING FROM HP ROUTINES:
hp_setup_q : 2.01s CPU 2.03s WALL ( 4 calls)
hp_init_q : 0.97s CPU 1.04s WALL ( 4 calls)
hp_solve_lin : 2086.87s CPU 2128.18s WALL ( 4 calls)
hp_dvpsi_per : 0.58s CPU 0.68s WALL ( 1376 calls)
hp_dnsq : 1.42s CPU 2.70s WALL ( 115 calls)
hp_symdnsq : 0.00s CPU 0.01s WALL ( 115 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 : 32.27s CPU 33.02s WALL ( 1328 calls)
hp_sphi : 0.78s CPU 0.83s WALL ( 4 calls)
hp_run_nscf : 70.67s CPU 71.36s WALL ( 4 calls)
hp_psymdvscf : 26.57s CPU 26.55s WALL ( 115 calls)
PRINTING TIMING FROM LR MODULE:
ortho : 6.47s CPU 6.51s WALL ( 1376 calls)
cgsolve : 1491.32s CPU 1523.83s WALL ( 1376 calls)
ch_psi : 1439.16s CPU 1471.56s WALL ( 58268 calls)
incdrhoscf : 39.66s CPU 40.53s WALL ( 1376 calls)
dv_of_drho : 14.88s CPU 14.89s WALL ( 115 calls)
mix_pot : 3.00s CPU 4.72s WALL ( 115 calls)
setup_dgc : 1.62s CPU 1.63s WALL ( 4 calls)
setup_dmuxc : 0.36s CPU 0.36s WALL ( 4 calls)
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 4 calls)
cft_wave : 29.05s CPU 29.50s WALL ( 92960 calls)
USPP ROUTINES:
newdq : 49.98s CPU 50.05s WALL ( 115 calls)
adddvscf : 7.63s CPU 7.65s WALL ( 1328 calls)
addusdbec : 2.68s CPU 2.75s WALL ( 1376 calls)
HP : 36m 3.26s CPU 36m45.43s WALL
This run was terminated on: 10:14: 8 7Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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