scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/ph_U_metal_paw/benchmark.out.git.inp=Ni.ph...

1083 lines
44 KiB
Plaintext
Raw Permalink Blame History

Program PHONON v.6.5Max starts on 6Dec2019 at 9: 5: 5
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 1 processors
MPI processes distributed on 1 nodes
Reading xml data from directory:
./nickel.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Ni.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 367 187 61 4645 1639 339
Generating pointlists ...
new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1
Check: negative core charge= -0.000009
Reading collected, re-writing distributed wavefunctions
Phonon calculation with DFPT+U; please cite
A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)
in publications or presentations arising from this work.
Calculation of q = 0.0000000 0.0000000 1.0000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 367 187 85 4645 1639 531
Title:
phonons of Ni at X
bravais-lattice index = 2
lattice parameter (alat) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 18.00
number of Kohn-Sham states= 13
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file:
../../pseudo/Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 6e86b733589c3ad8389697b807d86aa7
Pseudo is Projector augmented-wave + core cor, Zval = 18.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1195 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 18.00 58.69340 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ni 2 2.0000 0.0000 0.0000 0.0000
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000
k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000
k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000
k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000
k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000
k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000
k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500
k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000
k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500
k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000
k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000
k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Smooth grid: 1639 G-vectors FFT dimensions: ( 18, 18, 18)
Estimated max dynamical RAM per process > 17.02 MB
Generating pointlists ...
Check: negative core charge= -0.000009
The potential is recalculated from file :
./_ph0/nickel.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 2.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.76808 3.58241 7.35050
spin 1
eigenvalues:
0.738 0.738 0.764 0.764 0.764
eigenvectors:
0.050 0.950 0.000 0.000 0.000
0.000 0.000 0.122 0.105 0.773
0.000 0.000 0.327 0.449 0.225
0.950 0.050 0.000 0.000 0.000
0.000 0.000 0.551 0.447 0.002
occupations:
0.738 -0.000 -0.000 0.000 0.000
-0.000 0.764 -0.000 0.000 0.000
-0.000 -0.000 0.764 0.000 0.000
0.000 0.000 0.000 0.738 -0.000
0.000 0.000 0.000 -0.000 0.764
spin 2
eigenvalues:
0.707 0.707 0.723 0.723 0.723
eigenvectors:
0.053 0.947 0.000 0.000 0.000
0.000 0.000 0.144 0.210 0.646
0.000 0.000 0.301 0.345 0.353
0.947 0.053 0.000 0.000 0.000
0.000 0.000 0.555 0.444 0.001
occupations:
0.707 -0.000 -0.000 0.000 0.000
-0.000 0.723 -0.000 0.000 0.000
-0.000 -0.000 0.723 0.000 0.000
0.000 0.000 0.000 0.707 -0.000
0.000 0.000 0.000 -0.000 0.723
atomic mag. moment = 0.185669
N of occupied +U levels = 7.350499
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs are 10 atomic + 3 random wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 5.56E-11, avg # of iterations = 11.8
total cpu time spent up to now is 2.2 secs
End of band structure calculation
------ SPIN UP ------------
k =-0.1250 0.1250 0.1250 ( 193 PWs) bands (ev):
-89.1415 -44.3788 -42.7380 -42.7380 9.9653 16.5898 17.4430 17.4430
18.4809 18.4809 38.3538 42.7409 44.4521
k =-0.1250 0.1250 1.1250 ( 209 PWs) bands (ev):
-89.2177 -45.3969 -45.0921 -44.7355 13.7975 14.6298 16.4352 17.0718
17.3895 20.3315 28.6278 30.1636 33.6400
k =-0.3750 0.3750-0.1250 ( 204 PWs) bands (ev):
-89.1963 -45.1739 -44.2844 -43.9539 12.6376 15.3564 16.4933 16.7121
17.5118 17.6464 30.6219 35.9991 43.2689
k =-0.3750 0.3750 0.8750 ( 208 PWs) bands (ev):
-89.2020 -45.3031 -44.9538 -44.3833 14.3052 15.0665 15.7732 16.7396
17.2127 21.4703 24.9693 30.9902 37.7695
k = 0.3750-0.3750 0.6250 ( 204 PWs) bands (ev):
-89.1807 -45.0612 -44.2446 -44.1086 14.1025 15.8742 16.4845 16.9901
17.2893 19.3007 24.7074 37.1018 39.4318
k = 0.3750-0.3750 1.6250 ( 204 PWs) bands (ev):
-89.1915 -45.0625 -44.1864 -44.1864 13.4166 16.3593 16.7116 16.7116
17.1277 17.1277 27.1015 40.5624 42.7052
k = 0.1250-0.1250 0.3750 ( 196 PWs) bands (ev):
-89.1525 -44.9502 -43.1412 -43.0403 11.4355 16.0969 16.9650 17.2088
17.8206 18.6081 34.6356 39.7708 40.2056
k = 0.1250-0.1250 1.3750 ( 205 PWs) bands (ev):
-89.1957 -45.2092 -44.6240 -44.0388 13.4835 15.4029 16.4025 16.6558
17.4932 17.9867 31.6305 34.8287 35.7799
k =-0.1250 0.6250 0.1250 ( 205 PWs) bands (ev):
-89.1957 -45.2092 -44.6240 -44.0388 13.4835 15.4029 16.4025 16.6558
17.4932 17.9867 31.6305 34.8287 35.7799
k =-0.1250 0.6250 1.1250 ( 206 PWs) bands (ev):
-89.1952 -45.1227 -44.8419 -44.3946 14.5331 15.2886 15.7331 17.0175
17.2112 22.7137 26.1730 29.6134 32.1899
k = 0.6250-0.1250 0.8750 ( 206 PWs) bands (ev):
-89.1952 -45.1227 -44.8419 -44.3946 14.5331 15.2886 15.7331 17.0175
17.2112 22.7137 26.1730 29.6134 32.1899
k = 0.6250-0.1250 1.8750 ( 205 PWs) bands (ev):
-89.1957 -45.2092 -44.6240 -44.0388 13.4835 15.4029 16.4025 16.6558
17.4932 17.9867 31.6305 34.8287 35.7799
k = 0.3750 0.1250 0.6250 ( 204 PWs) bands (ev):
-89.1866 -45.1227 -44.4828 -44.0061 14.3478 15.2992 15.9519 16.8870
17.3917 19.3678 27.8846 33.2549 36.4963
k = 0.3750 0.1250 1.6250 ( 204 PWs) bands (ev):
-89.1963 -45.1739 -44.2844 -43.9539 12.6376 15.3564 16.4933 16.7121
17.5118 17.6464 30.6219 35.9991 43.2689
k =-0.1250-0.8750 0.1250 ( 209 PWs) bands (ev):
-89.2177 -45.3969 -45.0921 -44.7355 13.7975 14.6298 16.4352 17.0718
17.3895 20.3315 28.6278 30.1636 33.6400
k =-0.1250-0.8750 1.1250 ( 209 PWs) bands (ev):
-89.2177 -45.3969 -45.0921 -44.7355 13.7975 14.6298 16.4352 17.0718
17.3895 20.3315 28.6278 30.1636 33.6400
k =-0.3750 0.3750 0.3750 ( 204 PWs) bands (ev):
-89.1915 -45.0625 -44.1864 -44.1864 13.4166 16.3593 16.7116 16.7116
17.1277 17.1277 27.1015 40.5624 42.7052
k =-0.3750 0.3750 1.3750 ( 204 PWs) bands (ev):
-89.1807 -45.0612 -44.2446 -44.1086 14.1025 15.8742 16.4845 16.9901
17.2893 19.3007 24.7074 37.1018 39.4318
k = 0.3750-0.3750 1.1250 ( 208 PWs) bands (ev):
-89.2020 -45.3031 -44.9538 -44.3833 14.3052 15.0665 15.7732 16.7396
17.2127 21.4703 24.9693 30.9902 37.7695
k = 0.3750-0.3750 2.1250 ( 204 PWs) bands (ev):
-89.1963 -45.1739 -44.2844 -43.9539 12.6376 15.3564 16.4933 16.7121
17.5118 17.6464 30.6219 35.9991 43.2689
k = 0.3750-0.1250-0.3750 ( 204 PWs) bands (ev):
-89.1963 -45.1739 -44.2844 -43.9539 12.6376 15.3564 16.4933 16.7121
17.5118 17.6464 30.6219 35.9991 43.2689
k = 0.3750-0.1250 0.6250 ( 204 PWs) bands (ev):
-89.1866 -45.1227 -44.4828 -44.0061 14.3478 15.2992 15.9519 16.8870
17.3917 19.3678 27.8846 33.2549 36.4963
k =-0.3750 0.6250 0.3750 ( 204 PWs) bands (ev):
-89.1807 -45.0612 -44.2446 -44.1086 14.1025 15.8742 16.4845 16.9901
17.2893 19.3007 24.7074 37.1018 39.4318
k =-0.3750 0.6250 1.3750 ( 204 PWs) bands (ev):
-89.1807 -45.0612 -44.2446 -44.1086 14.1025 15.8742 16.4845 16.9901
17.2893 19.3007 24.7074 37.1018 39.4318
k =-0.1250 0.3750 0.1250 ( 196 PWs) bands (ev):
-89.1525 -44.9502 -43.1412 -43.0403 11.4355 16.0969 16.9650 17.2088
17.8206 18.6081 34.6356 39.7708 40.2056
k =-0.1250 0.3750 1.1250 ( 206 PWs) bands (ev):
-89.1952 -45.1227 -44.8419 -44.3946 14.5331 15.2886 15.7331 17.0175
17.2112 22.7137 26.1730 29.6134 32.1899
k = 0.1250-0.1250 0.6250 ( 205 PWs) bands (ev):
-89.1957 -45.2092 -44.6240 -44.0388 13.4835 15.4029 16.4025 16.6558
17.4932 17.9867 31.6305 34.8287 35.7799
k = 0.1250-0.1250 1.6250 ( 196 PWs) bands (ev):
-89.1525 -44.9502 -43.1412 -43.0403 11.4355 16.0969 16.9650 17.2088
17.8206 18.6081 34.6356 39.7708 40.2056
k =-0.1250 0.8750 0.6250 ( 206 PWs) bands (ev):
-89.1952 -45.1227 -44.8419 -44.3946 14.5331 15.2886 15.7331 17.0175
17.2112 22.7137 26.1730 29.6134 32.1899
k =-0.1250 0.8750 1.6250 ( 206 PWs) bands (ev):
-89.1952 -45.1227 -44.8419 -44.3946 14.5331 15.2886 15.7331 17.0175
17.2112 22.7137 26.1730 29.6134 32.1899
k = 0.8750 0.6250-0.1250 ( 206 PWs) bands (ev):
-89.1952 -45.1227 -44.8419 -44.3946 14.5331 15.2886 15.7331 17.0175
17.2112 22.7137 26.1730 29.6134 32.1899
k = 0.8750 0.6250 0.8750 ( 196 PWs) bands (ev):
-89.1525 -44.9502 -43.1412 -43.0403 11.4355 16.0969 16.9650 17.2088
17.8206 18.6081 34.6356 39.7708 40.2056
k = 0.1250 0.6250 0.3750 ( 204 PWs) bands (ev):
-89.1866 -45.1227 -44.4828 -44.0061 14.3478 15.2992 15.9519 16.8870
17.3917 19.3678 27.8846 33.2549 36.4963
k = 0.1250 0.6250 1.3750 ( 208 PWs) bands (ev):
-89.2020 -45.3031 -44.9538 -44.3833 14.3052 15.0665 15.7732 16.7396
17.2127 21.4703 24.9693 30.9902 37.7695
k = 0.6250 0.3750 0.1250 ( 204 PWs) bands (ev):
-89.1866 -45.1227 -44.4828 -44.0061 14.3478 15.2992 15.9519 16.8870
17.3917 19.3678 27.8846 33.2549 36.4963
k = 0.6250 0.3750 1.1250 ( 204 PWs) bands (ev):
-89.1866 -45.1227 -44.4828 -44.0061 14.3478 15.2992 15.9519 16.8870
17.3917 19.3678 27.8846 33.2549 36.4963
k = 0.1250-0.1250-0.8750 ( 209 PWs) bands (ev):
-89.2177 -45.3969 -45.0921 -44.7355 13.7975 14.6298 16.4352 17.0718
17.3895 20.3315 28.6278 30.1636 33.6400
k = 0.1250-0.1250 0.1250 ( 193 PWs) bands (ev):
-89.1415 -44.3788 -42.7380 -42.7380 9.9653 16.5898 17.4430 17.4430
18.4809 18.4809 38.3538 42.7409 44.4521
k =-0.3750 1.1250 0.3750 ( 208 PWs) bands (ev):
-89.2020 -45.3031 -44.9538 -44.3833 14.3052 15.0665 15.7732 16.7396
17.2127 21.4703 24.9693 30.9902 37.7695
k =-0.3750 1.1250 1.3750 ( 204 PWs) bands (ev):
-89.1866 -45.1227 -44.4828 -44.0061 14.3478 15.2992 15.9519 16.8870
17.3917 19.3678 27.8846 33.2549 36.4963
------ SPIN DOWN ----------
k =-0.1250 0.1250 0.1250 ( 193 PWs) bands (ev):
-88.8492 -44.0934 -42.4536 -42.4536 9.9649 16.9067 17.7585 17.7585
18.7795 18.7795 38.3784 42.7068 44.4873
k =-0.1250 0.1250 1.1250 ( 209 PWs) bands (ev):
-88.9246 -45.1124 -44.8067 -44.4504 14.0192 14.9052 16.7382 17.4148
17.6991 20.4124 28.7043 30.2159 33.6715
k =-0.3750 0.3750-0.1250 ( 204 PWs) bands (ev):
-88.9033 -44.8891 -43.9990 -43.6688 12.6732 15.6450 16.7914 17.0036
17.8419 17.9504 30.6855 36.0320 43.2623
k =-0.3750 0.3750 0.8750 ( 208 PWs) bands (ev):
-88.9089 -45.0183 -44.6683 -44.0986 14.5621 15.2864 16.0434 17.0437
17.5426 21.5998 25.0696 31.0436 37.8170
k = 0.3750-0.3750 0.6250 ( 204 PWs) bands (ev):
-88.8873 -44.7771 -43.9595 -43.8236 14.3252 16.0478 16.7882 17.2863
17.6233 19.4581 24.8372 37.1173 39.4813
k = 0.3750-0.3750 1.6250 ( 204 PWs) bands (ev):
-88.8981 -44.7784 -43.9013 -43.9013 13.5279 16.5130 17.0060 17.0060
17.4607 17.4607 27.2023 40.5128 42.7599
k = 0.1250-0.1250 0.3750 ( 196 PWs) bands (ev):
-88.8600 -44.6650 -42.8567 -42.7557 11.4415 16.4012 17.2929 17.4952
18.1401 18.9029 34.6821 39.8196 40.1980
k = 0.1250-0.1250 1.3750 ( 205 PWs) bands (ev):
-88.9028 -44.9244 -44.3387 -43.7537 13.5599 15.6939 16.7010 16.9906
17.8013 18.2226 31.6817 34.8687 35.8200
k =-0.1250 0.6250 0.1250 ( 205 PWs) bands (ev):
-88.9028 -44.9244 -44.3387 -43.7537 13.5599 15.6939 16.7010 16.9906
17.8013 18.2226 31.6817 34.8687 35.8200
k =-0.1250 0.6250 1.1250 ( 206 PWs) bands (ev):
-88.9023 -44.8380 -44.5569 -44.1096 14.7476 15.5589 16.0135 17.3131
17.5578 22.8156 26.2562 29.6768 32.2395
k = 0.6250-0.1250 0.8750 ( 206 PWs) bands (ev):
-88.9023 -44.8380 -44.5569 -44.1096 14.7476 15.5589 16.0135 17.3131
17.5578 22.8156 26.2562 29.6768 32.2395
k = 0.6250-0.1250 1.8750 ( 205 PWs) bands (ev):
-88.9028 -44.9244 -44.3387 -43.7537 13.5599 15.6939 16.7010 16.9906
17.8013 18.2226 31.6817 34.8687 35.8200
k = 0.3750 0.1250 0.6250 ( 204 PWs) bands (ev):
-88.8935 -44.8382 -44.1977 -43.7211 14.4673 15.5734 16.2387 17.1809
17.7233 19.5865 27.9667 33.2970 36.5389
k = 0.3750 0.1250 1.6250 ( 204 PWs) bands (ev):
-88.9033 -44.8891 -43.9990 -43.6688 12.6732 15.6450 16.7914 17.0036
17.8419 17.9504 30.6855 36.0320 43.2623
k =-0.1250-0.8750 0.1250 ( 209 PWs) bands (ev):
-88.9246 -45.1124 -44.8067 -44.4504 14.0192 14.9052 16.7382 17.4148
17.6991 20.4124 28.7043 30.2159 33.6715
k =-0.1250-0.8750 1.1250 ( 209 PWs) bands (ev):
-88.9246 -45.1124 -44.8067 -44.4504 14.0192 14.9052 16.7382 17.4148
17.6991 20.4124 28.7043 30.2159 33.6715
k =-0.3750 0.3750 0.3750 ( 204 PWs) bands (ev):
-88.8981 -44.7784 -43.9013 -43.9013 13.5279 16.5130 17.0060 17.0060
17.4607 17.4607 27.2023 40.5128 42.7599
k =-0.3750 0.3750 1.3750 ( 204 PWs) bands (ev):
-88.8873 -44.7771 -43.9595 -43.8236 14.3252 16.0478 16.7882 17.2863
17.6233 19.4581 24.8372 37.1173 39.4813
k = 0.3750-0.3750 1.1250 ( 208 PWs) bands (ev):
-88.9089 -45.0183 -44.6683 -44.0986 14.5621 15.2864 16.0434 17.0437
17.5426 21.5998 25.0696 31.0436 37.8170
k = 0.3750-0.3750 2.1250 ( 204 PWs) bands (ev):
-88.9033 -44.8891 -43.9990 -43.6688 12.6732 15.6450 16.7914 17.0036
17.8419 17.9504 30.6855 36.0320 43.2623
k = 0.3750-0.1250-0.3750 ( 204 PWs) bands (ev):
-88.9033 -44.8891 -43.9990 -43.6688 12.6732 15.6450 16.7914 17.0036
17.8419 17.9504 30.6855 36.0320 43.2623
k = 0.3750-0.1250 0.6250 ( 204 PWs) bands (ev):
-88.8935 -44.8382 -44.1977 -43.7211 14.4673 15.5734 16.2387 17.1809
17.7233 19.5865 27.9667 33.2970 36.5389
k =-0.3750 0.6250 0.3750 ( 204 PWs) bands (ev):
-88.8873 -44.7771 -43.9595 -43.8236 14.3252 16.0478 16.7882 17.2863
17.6233 19.4581 24.8372 37.1173 39.4813
k =-0.3750 0.6250 1.3750 ( 204 PWs) bands (ev):
-88.8873 -44.7771 -43.9595 -43.8236 14.3252 16.0478 16.7882 17.2863
17.6233 19.4581 24.8372 37.1173 39.4813
k =-0.1250 0.3750 0.1250 ( 196 PWs) bands (ev):
-88.8600 -44.6650 -42.8567 -42.7557 11.4415 16.4012 17.2929 17.4952
18.1401 18.9029 34.6821 39.8196 40.1980
k =-0.1250 0.3750 1.1250 ( 206 PWs) bands (ev):
-88.9023 -44.8380 -44.5569 -44.1096 14.7476 15.5589 16.0135 17.3131
17.5578 22.8156 26.2562 29.6768 32.2395
k = 0.1250-0.1250 0.6250 ( 205 PWs) bands (ev):
-88.9028 -44.9244 -44.3387 -43.7537 13.5599 15.6939 16.7010 16.9906
17.8013 18.2226 31.6817 34.8687 35.8200
k = 0.1250-0.1250 1.6250 ( 196 PWs) bands (ev):
-88.8600 -44.6650 -42.8567 -42.7557 11.4415 16.4012 17.2929 17.4952
18.1401 18.9029 34.6821 39.8196 40.1980
k =-0.1250 0.8750 0.6250 ( 206 PWs) bands (ev):
-88.9023 -44.8380 -44.5569 -44.1096 14.7476 15.5589 16.0135 17.3131
17.5578 22.8156 26.2562 29.6768 32.2395
k =-0.1250 0.8750 1.6250 ( 206 PWs) bands (ev):
-88.9023 -44.8380 -44.5569 -44.1096 14.7476 15.5589 16.0135 17.3131
17.5578 22.8156 26.2562 29.6768 32.2395
k = 0.8750 0.6250-0.1250 ( 206 PWs) bands (ev):
-88.9023 -44.8380 -44.5569 -44.1096 14.7476 15.5589 16.0135 17.3131
17.5578 22.8156 26.2562 29.6768 32.2395
k = 0.8750 0.6250 0.8750 ( 196 PWs) bands (ev):
-88.8600 -44.6650 -42.8567 -42.7557 11.4415 16.4012 17.2929 17.4952
18.1401 18.9029 34.6821 39.8196 40.1980
k = 0.1250 0.6250 0.3750 ( 204 PWs) bands (ev):
-88.8935 -44.8382 -44.1977 -43.7211 14.4673 15.5734 16.2387 17.1809
17.7233 19.5865 27.9667 33.2970 36.5389
k = 0.1250 0.6250 1.3750 ( 208 PWs) bands (ev):
-88.9089 -45.0183 -44.6683 -44.0986 14.5621 15.2864 16.0434 17.0437
17.5426 21.5998 25.0696 31.0436 37.8170
k = 0.6250 0.3750 0.1250 ( 204 PWs) bands (ev):
-88.8935 -44.8382 -44.1977 -43.7211 14.4673 15.5734 16.2387 17.1809
17.7233 19.5865 27.9667 33.2970 36.5389
k = 0.6250 0.3750 1.1250 ( 204 PWs) bands (ev):
-88.8935 -44.8382 -44.1977 -43.7211 14.4673 15.5734 16.2387 17.1809
17.7233 19.5865 27.9667 33.2970 36.5389
k = 0.1250-0.1250-0.8750 ( 209 PWs) bands (ev):
-88.9246 -45.1124 -44.8067 -44.4504 14.0192 14.9052 16.7382 17.4148
17.6991 20.4124 28.7043 30.2159 33.6715
k = 0.1250-0.1250 0.1250 ( 193 PWs) bands (ev):
-88.8492 -44.0934 -42.4536 -42.4536 9.9649 16.9067 17.7585 17.7585
18.7795 18.7795 38.3784 42.7068 44.4873
k =-0.3750 1.1250 0.3750 ( 208 PWs) bands (ev):
-88.9089 -45.0183 -44.6683 -44.0986 14.5621 15.2864 16.0434 17.0437
17.5426 21.5998 25.0696 31.0436 37.8170
k =-0.3750 1.1250 1.3750 ( 204 PWs) bands (ev):
-88.8935 -44.8382 -44.1977 -43.7211 14.4673 15.5734 16.2387 17.1809
17.7233 19.5865 27.9667 33.2970 36.5389
the Fermi energy is 17.9045 ev
Writing output data file ./_ph0/nickel.save/
phonons of Ni at X
bravais-lattice index = 2
lattice parameter (alat) = 6.6500 a.u.
unit-cell volume = 73.5199 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 30.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Hubbard parameters:
U ( 1) = 2.00000000
celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 1.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 268.8406 ( 4645 G-vectors) FFT grid: ( 24, 24, 24)
G cutoff = 134.4203 ( 1639 G-vectors) smooth grid: ( 18, 18, 18)
number of k points= 80 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000
k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000
k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000
k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000
k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000
k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000
k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500
k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000
k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500
k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000
k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000
k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000
k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000
k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500
k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000
k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500
k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000
k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500
k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000
k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000
k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000
k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000
k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000
k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000
k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500
k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000
k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000
k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000
k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000
k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000
k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000
k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000
k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500
k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000
k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000
k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000
k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000
k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000
k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500
k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000
k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000
k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000
PseudoPot. # 1 for Ni read from file:
../../pseudo/Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 6e86b733589c3ad8389697b807d86aa7
Pseudo is Projector augmented-wave + core cor, Zval = 18.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1195 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
Mode symmetry, D_4h(4/mmm) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_2u X_4' M_4' To be done
Representation 2 2 modes -E_u X_5' M_5' To be done
Atomic wfc used for the DFT+U projector are NOT orthogonalized
Calculating the dnsbare matrix...
Calculating the dnsorth_cart matrix...
Alpha used in Ewald sum = 2.4000
Calculating the d2ns_bare matrix. It might take a while!
k point # 1 out of 40
k point # 2 out of 40
k point # 3 out of 40
k point # 4 out of 40
k point # 5 out of 40
k point # 6 out of 40
k point # 7 out of 40
k point # 8 out of 40
k point # 9 out of 40
k point # 10 out of 40
k point # 11 out of 40
k point # 12 out of 40
k point # 13 out of 40
k point # 14 out of 40
k point # 15 out of 40
k point # 16 out of 40
k point # 17 out of 40
k point # 18 out of 40
k point # 19 out of 40
k point # 20 out of 40
k point # 21 out of 40
k point # 22 out of 40
k point # 23 out of 40
k point # 24 out of 40
k point # 25 out of 40
k point # 26 out of 40
k point # 27 out of 40
k point # 28 out of 40
k point # 29 out of 40
k point # 30 out of 40
k point # 31 out of 40
k point # 32 out of 40
k point # 33 out of 40
k point # 34 out of 40
k point # 35 out of 40
k point # 36 out of 40
k point # 37 out of 40
k point # 38 out of 40
k point # 39 out of 40
k point # 40 out of 40
PHONON : 11.94s CPU 12.18s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 16.0 secs av.it.: 11.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.495E-03
iter # 2 total cpu time : 19.5 secs av.it.: 12.2
thresh= 4.995E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.391E-04
iter # 3 total cpu time : 22.9 secs av.it.: 11.8
thresh= 3.064E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.427E-06
iter # 4 total cpu time : 26.4 secs av.it.: 11.3
thresh= 2.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.143E-06
iter # 5 total cpu time : 29.8 secs av.it.: 11.4
thresh= 1.069E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.305E-11
iter # 6 total cpu time : 33.4 secs av.it.: 13.0
thresh= 9.646E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.201E-11
iter # 7 total cpu time : 36.9 secs av.it.: 12.4
thresh= 3.465E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.614E-13
iter # 8 total cpu time : 40.3 secs av.it.: 12.1
thresh= 5.112E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.865E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 48.4 secs av.it.: 11.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.218E-04
iter # 2 total cpu time : 55.5 secs av.it.: 14.2
thresh= 1.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.843E-07
iter # 3 total cpu time : 62.6 secs av.it.: 14.4
thresh= 8.272E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.557E-07
iter # 4 total cpu time : 69.5 secs av.it.: 11.5
thresh= 5.964E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-07
iter # 5 total cpu time : 76.5 secs av.it.: 12.8
thresh= 3.432E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.994E-12
iter # 6 total cpu time : 83.6 secs av.it.: 14.8
thresh= 2.827E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.478E-13
iter # 7 total cpu time : 90.7 secs av.it.: 14.0
thresh= 9.208E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.451E-14
iter # 8 total cpu time : 97.7 secs av.it.: 13.5
thresh= 1.566E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.959E-16
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.000000000 0.000000000 1.000000000
2 0.000000000 1.000000000 0.000000000
3 1.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 1.000000000 )
**************************************************************************
freq ( 1) = 9.299822 [THz] = 310.208665 [cm-1]
freq ( 2) = 11.809513 [THz] = 393.922937 [cm-1]
freq ( 3) = 11.809513 [THz] = 393.922937 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 1) = 310.2 [cm-1] --> A_2u X_4' M_4'
freq ( 2 - 3) = 393.9 [cm-1] --> E_u X_5' M_5'
init_run : 0.61s CPU 0.62s WALL ( 1 calls)
electrons : 1.53s CPU 1.57s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.31s CPU 0.31s WALL ( 1 calls)
hinit0 : 0.28s CPU 0.28s WALL ( 1 calls)
Called by electrons:
c_bands : 1.52s CPU 1.57s WALL ( 1 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 2 calls)
newd : 0.01s CPU 0.01s WALL ( 2 calls)
PAW_pot : 0.61s CPU 0.62s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.09s WALL ( 1640 calls)
cegterg : 1.34s CPU 1.40s WALL ( 80 calls)
Called by sum_band:
Called by *egterg:
h_psi : 12.49s CPU 12.79s WALL ( 19684 calls)
s_psi : 0.47s CPU 0.53s WALL ( 69985 calls)
g_psi : 0.01s CPU 0.01s WALL ( 943 calls)
cdiaghg : 0.34s CPU 0.38s WALL ( 1023 calls)
Called by h_psi:
h_psi:calbec : 0.25s CPU 0.24s WALL ( 19684 calls)
vloc_psi : 11.68s CPU 12.05s WALL ( 19684 calls)
add_vuspsi : 0.22s CPU 0.21s WALL ( 19684 calls)
vhpsi : 0.25s CPU 0.21s WALL ( 19684 calls)
General routines
calbec : 0.60s CPU 0.62s WALL ( 91789 calls)
fft : 0.06s CPU 0.08s WALL ( 862 calls)
ffts : 0.01s CPU 0.01s WALL ( 235 calls)
fftw : 12.00s CPU 12.35s WALL ( 294008 calls)
interpolate : 0.01s CPU 0.02s WALL ( 106 calls)
davcio : 0.17s CPU 0.18s WALL ( 29318 calls)
Parallel routines
Hubbard U routines
vhpsi : 0.25s CPU 0.21s WALL ( 19684 calls)
PHONON : 1m37.55s CPU 1m38.39s WALL
INITIALIZATION:
phq_setup : 0.06s CPU 0.07s WALL ( 1 calls)
phq_init : 8.54s CPU 8.71s WALL ( 1 calls)
phq_init : 8.54s CPU 8.71s WALL ( 1 calls)
set_drhoc : 0.19s CPU 0.19s WALL ( 3 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 2 calls)
init_us_1 : 0.51s CPU 0.51s WALL ( 2 calls)
newd : 0.01s CPU 0.01s WALL ( 2 calls)
dvanqq : 0.08s CPU 0.08s WALL ( 1 calls)
drho : 0.24s CPU 0.25s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 7.67s CPU 7.82s WALL ( 1 calls)
phqscf : 85.61s CPU 86.20s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 85.61s CPU 86.20s WALL ( 1 calls)
solve_linter : 84.34s CPU 84.91s WALL ( 2 calls)
drhodv : 0.02s CPU 0.03s WALL ( 2 calls)
dynmat0 : 7.67s CPU 7.82s WALL ( 1 calls)
dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.14s CPU 0.14s WALL ( 1 calls)
dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 85.61s CPU 86.20s WALL ( 1 calls)
solve_linter : 84.34s CPU 84.91s WALL ( 2 calls)
solve_linter : 84.34s CPU 84.91s WALL ( 2 calls)
dvqpsi_us : 0.20s CPU 0.20s WALL ( 120 calls)
ortho : 0.06s CPU 0.06s WALL ( 960 calls)
cgsolve : 12.77s CPU 13.16s WALL ( 960 calls)
incdrhoscf : 0.88s CPU 0.95s WALL ( 960 calls)
addusddens : 0.30s CPU 0.31s WALL ( 18 calls)
vpsifft : 0.76s CPU 0.80s WALL ( 840 calls)
dv_of_drho : 0.15s CPU 0.14s WALL ( 24 calls)
mix_pot : 0.02s CPU 0.04s WALL ( 16 calls)
psymdvscf : 0.32s CPU 0.32s WALL ( 16 calls)
newdq : 0.34s CPU 0.36s WALL ( 16 calls)
adddvscf : 0.04s CPU 0.03s WALL ( 840 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dvqpsi_us : 0.20s CPU 0.20s WALL ( 120 calls)
dvqpsi_us_on : 0.04s CPU 0.04s WALL ( 120 calls)
cgsolve : 12.77s CPU 13.16s WALL ( 960 calls)
ch_psi : 12.59s CPU 12.97s WALL ( 18581 calls)
ch_psi : 12.59s CPU 12.97s WALL ( 18581 calls)
h_psi : 12.49s CPU 12.79s WALL ( 19684 calls)
last : 0.68s CPU 0.74s WALL ( 18581 calls)
h_psi : 12.49s CPU 12.79s WALL ( 19684 calls)
add_vuspsi : 0.22s CPU 0.21s WALL ( 19684 calls)
incdrhoscf : 0.88s CPU 0.95s WALL ( 960 calls)
addusdbec : 0.01s CPU 0.03s WALL ( 1080 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dnsq_bare : 0.12s CPU 0.14s WALL ( 1 calls)
dwfc : 0.15s CPU 0.15s WALL ( 71400 calls)
swfc : 0.59s CPU 0.60s WALL ( 30600 calls)
delta_sphi : 1.10s CPU 1.12s WALL ( 3600 calls)
dnsq_orth : 0.31s CPU 0.31s WALL ( 1 calls)
d2nsq_bare_k : 7.45s CPU 7.61s WALL ( 3600 calls)
dnsq_scf : 0.02s CPU 0.03s WALL ( 14 calls)
adddvhubscf : 0.08s CPU 0.09s WALL ( 840 calls)
dynmat_hub_b : 7.51s CPU 7.66s WALL ( 1 calls)
dvqhub_barep : 0.64s CPU 0.65s WALL ( 80 calls)
dvqhub_barep : 0.64s CPU 0.65s WALL ( 80 calls)
dynmat_hub_s : 1.25s CPU 1.25s WALL ( 2 calls)
doubleprojqq : 7.54s CPU 7.67s WALL ( 105360 calls)
doubleprojqq : 7.54s CPU 7.67s WALL ( 105360 calls)
General routines
calbec : 0.60s CPU 0.62s WALL ( 91789 calls)
fft : 0.06s CPU 0.08s WALL ( 862 calls)
ffts : 0.01s CPU 0.01s WALL ( 235 calls)
fftw : 12.00s CPU 12.35s WALL ( 294008 calls)
davcio : 0.17s CPU 0.18s WALL ( 29318 calls)
write_rec : 0.02s CPU 0.02s WALL ( 18 calls)
PHONON : 1m37.55s CPU 1m38.39s WALL
This run was terminated on: 9: 6:44 6Dec2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink