mirror of https://gitlab.com/QEF/q-e.git
568 lines
20 KiB
Plaintext
568 lines
20 KiB
Plaintext
|
|
Program PWSCF v.6.5 starts on 24Apr2020 at 16:29:52
|
|
|
|
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
|
|
Fft bands division: nmany = 1
|
|
Reading input from lda+U+V_background.in
|
|
|
|
Current dimensions of program PWSCF are:
|
|
Max number of different atomic species (ntypx) = 10
|
|
Max number of k-points (npk) = 40000
|
|
Max angular momentum in pseudopotentials (lmaxx) = 3
|
|
|
|
Reading Hubbard V parameters from the input...
|
|
|
|
file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
First shells distances (in Bohr):
|
|
shell: 1 0.000000
|
|
shell: 2 3.630748
|
|
shell: 3 5.321586
|
|
shell: 4 5.388078
|
|
shell: 5 6.442175
|
|
shell: 6 6.917913
|
|
shell: 7 7.573022
|
|
|
|
i j dist (Bohr) stan-stan stan-bac bac-bac bac-stan
|
|
1 1 0.00000000 V = 5.0000 1.0000 2.0000 1.0000
|
|
1 2 6.91791251 V = 0.8000 0.5000 0.3000 0.5000
|
|
1 7 6.91791251 V = 0.8000 0.5000 0.3000 0.5000
|
|
2 1 6.91791251 V = 0.8000 0.5000 0.3000 0.5000
|
|
2 2 0.00000000 V = 2.0000 0.8000 1.0000 0.8000
|
|
3 3 0.00000000 V = 2.0000 0.8000 1.0000 0.8000
|
|
3 105 6.91791251 V = 0.8000 0.5000 0.3000 0.5000
|
|
4 4 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 755 381 121 10281 3671 677
|
|
|
|
|
|
|
|
bravais-lattice index = 5
|
|
lattice parameter (alat) = 9.3705 a.u.
|
|
unit-cell volume = 217.1091 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 3
|
|
number of electrons = 32.00
|
|
number of Kohn-Sham states= 16
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 200.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= PBESOL
|
|
( 1 4 10 8 0 0 0)
|
|
|
|
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 0.283954 -0.163941 0.944719 )
|
|
a(2) = ( 0.000000 0.327882 0.944719 )
|
|
a(3) = ( -0.283954 -0.163941 0.944719 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.760847 -1.016626 0.352839 )
|
|
b(2) = ( 0.000000 2.033251 0.352839 )
|
|
b(3) = ( -1.760847 -1.016626 0.352839 )
|
|
|
|
|
|
PseudoPot. # 1 for Co read from file:
|
|
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v7/q-e/test-suite/..//pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
|
MD5 check sum: df65536841c871d28055fcb0059894d0
|
|
Pseudo is Ultrasoft + core correction, Zval = 17.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Using radial grid of 1193 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 O read from file:
|
|
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v7/q-e/test-suite/..//pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: f27e8aef0904343e863161fc6edd5707
|
|
Pseudo is Ultrasoft + core correction, Zval = 6.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3MaX
|
|
Using radial grid of 1095 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 3 for Li read from file:
|
|
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v7/q-e/test-suite/..//pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
|
|
MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
|
|
Pseudo is Ultrasoft, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1017 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Co 17.00 59.00000 Co( 1.00)
|
|
O 6.00 16.00000 O ( 1.00)
|
|
Li 3.00 7.00000 Li( 1.00)
|
|
|
|
|
|
|
|
12 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
|
|
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
|
|
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
|
|
k( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
|
|
k( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
|
|
|
|
Dense grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
|
|
|
|
Smooth grid: 3671 G-vectors FFT dimensions: ( 30, 30, 30)
|
|
|
|
Estimated max dynamical RAM per process > 47.43 MB
|
|
|
|
Check: negative core charge= -0.001405
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 31.99493, renormalised to 32.00000
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.700
|
|
1.000 0.000 0.000 0.000 0.000 0.000
|
|
0.700
|
|
0.000 1.000 0.000 0.000 0.000 0.000
|
|
0.700
|
|
0.000 0.000 1.000 0.000 0.000 0.000
|
|
0.700
|
|
0.000 0.000 0.000 1.000 0.000 0.000
|
|
0.700
|
|
0.000 0.000 0.000 0.000 1.000 0.000
|
|
1.000
|
|
0.000 0.000 0.000 0.000 0.000 1.000
|
|
occupation matrix before diagonalization:
|
|
0.700 0.000 0.000 0.000 0.000 0.000
|
|
0.000 0.700 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.700 0.000 0.000 0.000
|
|
0.000 0.000 0.000 0.700 0.000 0.000
|
|
0.000 0.000 0.000 0.000 0.700 0.000
|
|
0.000 0.000 0.000 0.000 0.000 1.000
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.667
|
|
1.000 0.000 0.000 0.000
|
|
0.667
|
|
0.000 1.000 0.000 0.000
|
|
0.667
|
|
0.000 0.000 1.000 0.000
|
|
1.000
|
|
0.000 0.000 0.000 1.000
|
|
occupation matrix before diagonalization:
|
|
0.667 0.000 0.000 0.000
|
|
0.000 0.667 0.000 0.000
|
|
0.000 0.000 0.667 0.000
|
|
0.000 0.000 0.000 1.000
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.667
|
|
1.000 0.000 0.000 0.000
|
|
0.667
|
|
0.000 1.000 0.000 0.000
|
|
0.667
|
|
0.000 0.000 1.000 0.000
|
|
1.000
|
|
0.000 0.000 0.000 1.000
|
|
occupation matrix before diagonalization:
|
|
0.667 0.000 0.000 0.000
|
|
0.000 0.667 0.000 0.000
|
|
0.000 0.000 0.667 0.000
|
|
0.000 0.000 0.000 1.000
|
|
atom 1 Tr[ns(na)]= 7.0000000
|
|
atom 2 Tr[ns(na)]= 4.0000000
|
|
atom 3 Tr[ns(na)]= 4.0000000
|
|
atom 1 Tr[ns(na)]= 2.0000000
|
|
atom 2 Tr[ns(na)]= 2.0000000
|
|
atom 3 Tr[ns(na)]= 2.0000000
|
|
--- exit write_nsg ---
|
|
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
|
Starting wfcs are 20 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.298
|
|
0.000 -0.738 -0.372 -0.253 -0.502 -0.000
|
|
0.298
|
|
-0.000 -0.372 0.738 0.502 -0.253 -0.000
|
|
1.010
|
|
0.012 -0.000 -0.000 0.000 0.000 1.000
|
|
1.113
|
|
-1.000 -0.000 -0.000 0.000 0.000 0.012
|
|
1.130
|
|
-0.000 0.141 0.545 -0.800 -0.208 0.000
|
|
1.130
|
|
-0.000 0.545 -0.141 0.208 -0.800 0.000
|
|
occupation matrix before diagonalization:
|
|
1.113 0.000 -0.000 0.000 0.000 -0.001
|
|
0.000 0.562 0.000 -0.000 -0.387 0.000
|
|
-0.000 0.000 0.562 -0.387 0.000 0.000
|
|
0.000 -0.000 -0.387 0.867 -0.000 -0.000
|
|
0.000 -0.387 0.000 -0.000 0.867 -0.000
|
|
-0.001 0.000 0.000 -0.000 -0.000 1.010
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.932
|
|
0.000 0.971 0.238 -0.000
|
|
0.932
|
|
-0.000 -0.238 0.971 0.000
|
|
0.943
|
|
-0.989 0.000 -0.000 0.150
|
|
0.997
|
|
0.150 -0.000 0.000 0.989
|
|
occupation matrix before diagonalization:
|
|
0.944 -0.000 0.000 0.008
|
|
-0.000 0.932 -0.000 0.000
|
|
0.000 -0.000 0.932 -0.000
|
|
0.008 0.000 -0.000 0.995
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.932
|
|
0.000 0.971 0.238 0.000
|
|
0.932
|
|
-0.000 -0.238 0.971 -0.000
|
|
0.943
|
|
-0.989 0.000 -0.000 -0.150
|
|
0.997
|
|
-0.150 0.000 -0.000 0.989
|
|
occupation matrix before diagonalization:
|
|
0.944 -0.000 0.000 -0.008
|
|
-0.000 0.932 -0.000 -0.000
|
|
0.000 -0.000 0.932 0.000
|
|
-0.008 -0.000 0.000 0.995
|
|
atom 1 Tr[ns(na)]= 7.9405193
|
|
atom 2 Tr[ns(na)]= 5.6170879
|
|
atom 3 Tr[ns(na)]= 5.6170879
|
|
atom 1 Tr[ns(na)]= 2.0206159
|
|
atom 2 Tr[ns(na)]= 1.9908407
|
|
atom 3 Tr[ns(na)]= 1.9908407
|
|
--- exit write_nsg ---
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -365.06029227 Ry
|
|
estimated scf accuracy < 2.98402620 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.33E-03, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -364.44338256 Ry
|
|
estimated scf accuracy < 18.60647516 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.33E-03, avg # of iterations = 3.8
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -366.64888807 Ry
|
|
estimated scf accuracy < 0.13444853 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.20E-04, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -366.66256529 Ry
|
|
estimated scf accuracy < 0.00227624 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.11E-06, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -366.66367327 Ry
|
|
estimated scf accuracy < 0.00029027 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.07E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -366.66371475 Ry
|
|
estimated scf accuracy < 0.00003968 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.24E-07, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -366.66372321 Ry
|
|
estimated scf accuracy < 0.00000130 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.07E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -366.66372359 Ry
|
|
estimated scf accuracy < 0.00000028 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.62E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -366.66372367 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -366.66372370 Ry
|
|
estimated scf accuracy < 3.8E-09 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.19E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -366.66372370 Ry
|
|
estimated scf accuracy < 5.6E-10 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-12, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_nsg ---
|
|
Atom: 1 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.519
|
|
-0.000 0.706 0.408 0.289 0.501 0.000
|
|
0.519
|
|
0.000 0.408 -0.706 -0.501 0.289 0.000
|
|
1.010
|
|
0.007 -0.000 -0.000 0.000 0.000 1.000
|
|
1.189
|
|
-1.000 -0.000 -0.000 0.000 0.000 0.007
|
|
1.190
|
|
-0.000 0.135 0.563 -0.793 -0.190 0.000
|
|
1.190
|
|
-0.000 0.563 -0.135 0.190 -0.793 0.000
|
|
occupation matrix before diagonalization:
|
|
1.189 0.000 0.000 0.000 0.000 -0.001
|
|
0.000 0.743 0.000 -0.000 -0.316 0.000
|
|
0.000 0.000 0.743 -0.316 0.000 0.000
|
|
0.000 -0.000 -0.316 0.965 -0.000 -0.000
|
|
0.000 -0.316 0.000 -0.000 0.965 -0.000
|
|
-0.001 0.000 0.000 -0.000 -0.000 1.010
|
|
Atom: 2 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.875
|
|
0.000 0.971 0.238 -0.000
|
|
0.875
|
|
-0.000 -0.238 0.971 0.000
|
|
0.901
|
|
-0.989 0.000 -0.000 0.145
|
|
0.995
|
|
0.145 -0.000 0.000 0.989
|
|
occupation matrix before diagonalization:
|
|
0.903 -0.000 0.000 0.014
|
|
-0.000 0.875 -0.000 0.000
|
|
0.000 -0.000 0.875 -0.000
|
|
0.014 0.000 -0.000 0.993
|
|
Atom: 3 Spin: 1
|
|
eigenvalues and eigenvectors of the occupation matrix:
|
|
0.875
|
|
0.000 0.971 0.239 0.000
|
|
0.875
|
|
-0.000 -0.239 0.971 -0.000
|
|
0.901
|
|
-0.989 0.000 -0.000 -0.145
|
|
0.995
|
|
-0.145 0.000 -0.000 0.989
|
|
occupation matrix before diagonalization:
|
|
0.903 -0.000 0.000 -0.014
|
|
-0.000 0.875 -0.000 -0.000
|
|
0.000 -0.000 0.875 0.000
|
|
-0.014 -0.000 0.000 0.993
|
|
atom 1 Tr[ns(na)]= 9.2123322
|
|
atom 2 Tr[ns(na)]= 5.3072441
|
|
atom 3 Tr[ns(na)]= 5.3072441
|
|
atom 1 Tr[ns(na)]= 2.0206618
|
|
atom 2 Tr[ns(na)]= 1.9853504
|
|
atom 3 Tr[ns(na)]= 1.9853504
|
|
--- exit write_nsg ---
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 477 PWs) bands (ev):
|
|
|
|
-90.6018 -46.0076 -44.8325 -44.8325 -33.6699 -9.8724 -8.0218 1.5964
|
|
4.7608 4.7608 7.0887 7.0887 8.1379 8.3758 8.7385 8.7385
|
|
|
|
k = 0.8804 0.5083-0.1764 ( 460 PWs) bands (ev):
|
|
|
|
-90.5861 -45.0240 -44.3127 -44.1833 -33.5975 -8.2290 -8.0133 1.5493
|
|
4.3349 4.8066 5.3872 7.1094 7.2024 7.5795 7.6795 8.5745
|
|
|
|
k = 0.8804-0.5083-0.3528 ( 450 PWs) bands (ev):
|
|
|
|
-90.5793 -44.5639 -43.9591 -43.3438 -33.6008 -8.1175 -8.0768 1.5370
|
|
3.9939 5.3049 5.9003 6.9861 7.2486 7.6195 7.9533 8.3065
|
|
|
|
k = 0.0000 0.0000-0.5293 ( 464 PWs) bands (ev):
|
|
|
|
-90.5995 -44.9308 -44.9308 -43.6321 -33.6560 -9.8112 -8.2186 2.8270
|
|
4.7053 4.7053 7.0277 7.2611 7.2611 8.6918 8.6918 8.9066
|
|
|
|
highest occupied level (ev): 8.9066
|
|
|
|
! total energy = -366.66372370 Ry
|
|
estimated scf accuracy < 1.3E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -241.82748073 Ry
|
|
hartree contribution = 136.78380107 Ry
|
|
xc contribution = -50.58262591 Ry
|
|
ewald contribution = -211.06189320 Ry
|
|
Hubbard energy = 0.02447507 Ry
|
|
|
|
convergence has been achieved in 12 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.02613656
|
|
atom 3 type 2 force = 0.00000000 -0.00000000 -0.02613656
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.036963 Total SCF correction = 0.000008
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -12730.88
|
|
-0.08548957 0.00000000 0.00000000 -12575.95 0.00 0.00
|
|
0.00000000 -0.08548957 -0.00000000 0.00 -12575.95 -0.00
|
|
0.00000000 -0.00000000 -0.08864911 0.00 -0.00 -13040.73
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
init_run : 0.62s CPU 0.64s WALL ( 1 calls)
|
|
electrons : 2.52s CPU 2.53s WALL ( 1 calls)
|
|
forces : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
stress : 0.34s CPU 0.34s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
potinit : 0.04s CPU 0.06s WALL ( 1 calls)
|
|
hinit0 : 0.51s CPU 0.51s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.28s CPU 1.28s WALL ( 12 calls)
|
|
sum_band : 0.56s CPU 0.57s WALL ( 12 calls)
|
|
v_of_rho : 0.42s CPU 0.43s WALL ( 13 calls)
|
|
newd : 0.26s CPU 0.25s WALL ( 13 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.03s WALL ( 120 calls)
|
|
cegterg : 1.23s CPU 1.22s WALL ( 48 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.07s CPU 0.08s WALL ( 182 calls)
|
|
h_psi : 1.14s CPU 1.11s WALL ( 186 calls)
|
|
s_psi : 0.02s CPU 0.01s WALL ( 198 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 134 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.02s CPU 0.01s WALL ( 186 calls)
|
|
vloc_psi : 1.06s CPU 1.04s WALL ( 186 calls)
|
|
add_vuspsi : 0.02s CPU 0.01s WALL ( 186 calls)
|
|
vhpsi : 0.05s CPU 0.05s WALL ( 186 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.04s WALL ( 1120 calls)
|
|
fft : 0.18s CPU 0.15s WALL ( 192 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 25 calls)
|
|
fftw : 1.09s CPU 1.06s WALL ( 4992 calls)
|
|
interpolate : 0.01s CPU 0.01s WALL ( 13 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_nsg : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
vhpsi : 0.05s CPU 0.05s WALL ( 186 calls)
|
|
force_hub : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
stres_hub : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
|
|
PWSCF : 4.28s CPU 4.32s WALL
|
|
|
|
|
|
This run was terminated on: 16:29:57 24Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|