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bugfix out-of-bound err HP - 2nd attempt

This commit is contained in:
Luca 2024-01-06 20:05:21 +01:00
parent 33b6c3249e
commit 999fdae14e
12 changed files with 1877 additions and 1131 deletions
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16
test-suite/hp_soc_UV_paw_magn/benchmark.out.git.inp=bn.hp.in.args=3
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@ -4,8 +4,8 @@
Hubbard U parameters:
site n. type label spin new_type new_label manifold Hubbard U (eV)
1 1 N 1 1 N 2p 3.3637
2 2 B 1 2 B 2p 0.7926
1 1 N 1 1 N 2p 4.6200
2 2 B 1 2 B 2p 1.1008
=-------------------------------------------------------------------------------=
@ -15,11 +15,15 @@
Atom 1 Atom 2 Distance (Bohr) Hubbard V (eV)
1 N 1 N 0.000000 3.3637
1 N 24 B 1.980879 -0.6246
1 N 1 N 0.000000 4.6200
1 N 24 B 1.980879 -0.1266
1 N 46 B 4.084250 -0.4982
1 N 5 N 4.741900 -1.2566
2 B 2 B 0.000000 0.7926
2 B 33 N 1.980879 -0.6246
2 B 2 B 0.000000 1.1008
2 B 33 N 1.980879 -0.1266
2 B 11 N 4.084250 -0.4982
2 B 6 B 4.741900 -0.3082
=-------------------------------------------------------------------=

16
test-suite/hp_soc_UV_paw_magn/benchmark.out.git.inp=bn.hp.in.args=4
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@ -4,8 +4,8 @@
Hubbard U parameters:
site n. type label spin new_type new_label manifold Hubbard U (eV)
1 1 N 1 1 N 2p 3.3637
2 2 B 1 2 B 2p 0.7926
1 1 N 1 1 N 2p 8.5538
2 2 B 1 2 B 2p 2.8256
=-------------------------------------------------------------------------------=
@ -15,11 +15,15 @@
Atom 1 Atom 2 Distance (Bohr) Hubbard V (eV)
1 N 1 N 0.000000 3.3637
1 N 24 B 1.980879 -0.6246
1 N 1 N 0.000000 8.5538
1 N 24 B 1.980879 0.6353
1 N 46 B 4.084250 0.0474
1 N 5 N 4.741900 -1.2937
2 B 2 B 0.000000 0.7926
2 B 33 N 1.980879 -0.6246
2 B 2 B 0.000000 2.8256
2 B 33 N 1.980879 0.6353
2 B 11 N 4.084250 0.0474
2 B 6 B 4.741900 -0.1575
=-------------------------------------------------------------------=

455
test-suite/hp_soc_UV_paw_magn/benchmark.out.git.inp=bn.scf.in.args=1
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@ -1,5 +1,5 @@
Program PWSCF v.7.3 starts on 5Jan2024 at 6: 5:20
Program PWSCF v.7.3 starts on 6Jan2024 at 19:57: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -10,10 +10,10 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
52507 MiB available memory on the printing compute node when the environment starts
58530 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
@ -39,13 +39,16 @@
2 1 2.76175208 V = 0.8000 0.0000 0.0000 0.0000
2 2 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
R & G space division: proc/nbgrp/npool/nimage = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 68 26 8 5484 1378 255
Max 69 27 10 5495 1393 264
Sum 547 211 73 43903 11075 2085
Using Slab Decomposition
@ -132,32 +135,25 @@
1 N tau( 1) = ( 0.1543376 -0.2500000 0.0000000 )
2 B tau( 2) = ( -0.1443376 0.2500000 0.0000000 )
number of k points= 18 Gaussian smearing, width (Ry)= 0.0100
number of k points= 9 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
k( 2) = ( 0.0000000 0.0000000 -0.1162791), wk = 0.0555556
k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.3849002 -0.1162791), wk = 0.0555556
k( 5) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
k( 6) = ( 0.3333333 0.5773503 -0.1162791), wk = 0.0555556
k( 7) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0555556
k( 8) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 9) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 10) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
k( 11) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
k( 12) = ( 0.0000000 -0.3849002 0.1162791), wk = 0.0555556
k( 13) = ( -0.3333333 0.1924501 -0.1162791), wk = 0.0555556
k( 14) = ( 0.3333333 0.1924501 -0.1162791), wk = 0.0555556
k( 15) = ( -0.3333333 -0.1924501 -0.1162791), wk = 0.0555556
k( 16) = ( 0.3333333 -0.1924501 -0.1162791), wk = 0.0555556
k( 17) = ( -0.3333333 0.5773503 0.0000000), wk = 0.0555556
k( 18) = ( -0.3333333 0.5773503 0.1162791), wk = 0.0555556
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111
k( 3) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111
k( 4) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.1111111
k( 5) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 6) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 7) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 8) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 9) = ( -0.3333333 0.5773503 0.0000000), wk = 0.1111111
Dense grid: 43903 G-vectors FFT dimensions: ( 30, 30, 125)
Smooth grid: 11075 G-vectors FFT dimensions: ( 18, 18, 80)
Estimated max dynamical RAM per process > 200.68 MB
Estimated max dynamical RAM per process > 24.61 MB
Estimated total dynamical RAM > 196.85 MB
Check: negative core charge= -0.000003
Generating pointlists ...
@ -235,24 +231,24 @@
Starting wfcs are 16 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.6
ethr = 1.00E-02, avg # of iterations = 6.8
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.42448 2.16037 4.58486
Tr[ns( 1)] (up, down, total) = 2.42419 2.16056 4.58475
eigenvalues:
0.686 0.723 0.752 0.804 0.805 0.815
eigenvectors (columns):
0.000 -0.002 -0.001 -0.129 -0.000 -0.000
-0.002 -0.000 -0.000 -0.000 0.363 0.655
0.000 0.000 0.000 0.000 -0.525 0.461
0.000 -0.002 -0.001 -0.131 -0.000 -0.000
-0.002 -0.000 -0.000 -0.000 0.374 0.651
0.000 0.000 0.000 0.000 -0.537 0.460
1.000 0.000 0.000 0.000 0.002 0.002
0.000 -0.901 -0.434 0.001 0.000 -0.000
0.000 -0.434 0.901 -0.003 -0.000 -0.000
0.000 -0.901 -0.433 0.001 0.000 -0.000
0.000 -0.433 0.901 -0.003 -0.000 -0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.804 0.000 0.000 0.000 0.000 0.000
0.000 0.812 0.005 0.000 0.000 0.000
@ -260,18 +256,18 @@
0.000 0.000 0.000 0.686 0.000 0.000
0.000 0.000 0.000 0.000 0.728 0.011
0.000 0.000 0.000 0.000 0.011 0.746
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 0.264110
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 0.263637
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] (up, down, total) = 0.68018 0.92449 1.60468
Tr[ns( 2)] (up, down, total) = 0.68020 0.92448 1.60468
eigenvalues:
0.160 0.175 0.264 0.278 0.345 0.383
eigenvectors (columns):
0.994 0.000 0.001 -0.000 -0.000 0.000
0.000 -0.793 -0.000 -0.002 0.145 0.000
0.000 -0.460 -0.000 -0.000 -0.249 -0.000
0.000 -0.002 0.000 1.000 0.001 0.000
-0.001 -0.000 0.861 -0.000 0.000 -0.508
-0.001 -0.000 0.508 -0.000 -0.000 0.861
-0.995 0.000 0.001 0.000 0.000 0.000
0.000 0.787 -0.000 0.002 0.472 -0.000
0.000 0.455 0.000 0.000 -0.815 0.000
-0.000 0.002 0.000 -1.000 0.000 0.000
0.001 -0.000 0.861 0.000 -0.000 -0.508
0.001 -0.000 0.508 0.000 0.000 0.861
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.160 0.000 0.000 0.000 0.000 0.000
0.000 0.217 0.074 0.000 0.000 0.000
@ -279,226 +275,226 @@
0.000 0.000 0.000 0.278 0.000 0.000
0.000 0.000 0.000 0.000 0.294 0.052
0.000 0.000 0.000 0.000 0.052 0.352
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 -0.244309
Atomic magnetic moment mx, my, mz = 0.000000 -0.000000 -0.244283
Number of occupied Hubbard levels = 6.1895
Number of occupied Hubbard levels = 6.1894
negative rho (up, down): 7.561E-05 4.475E-02
negative rho (up, down): 7.573E-05 4.475E-02
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 0.6 secs
total energy = -37.85323047 Ry
estimated scf accuracy < 1.01592054 Ry
total energy = -37.85316968 Ry
estimated scf accuracy < 1.01595138 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.56 Bohr mag/cell
iteration # 2 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
negative rho (up, down): 1.008E-04 3.461E-02
negative rho (up, down): 1.008E-04 3.465E-02
total cpu time spent up to now is 4.6 secs
total cpu time spent up to now is 0.8 secs
total energy = -38.03537112 Ry
estimated scf accuracy < 0.10403189 Ry
total energy = -38.03561036 Ry
estimated scf accuracy < 0.10371320 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.41 Bohr mag/cell
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.40 Bohr mag/cell
iteration # 3 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.30E-03, avg # of iterations = 3.1
negative rho (up, down): 1.403E-03 2.244E-02
negative rho (up, down): 1.427E-03 2.252E-02
total cpu time spent up to now is 6.1 secs
total cpu time spent up to now is 0.9 secs
total energy = -38.06446563 Ry
estimated scf accuracy < 0.02259234 Ry
total energy = -38.06444872 Ry
estimated scf accuracy < 0.02247461 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.26 Bohr mag/cell
iteration # 4 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.82E-04, avg # of iterations = 2.7
ethr = 2.81E-04, avg # of iterations = 4.0
negative rho (up, down): 3.095E-03 3.422E-02
negative rho (up, down): 3.105E-03 3.490E-02
total cpu time spent up to now is 7.5 secs
total cpu time spent up to now is 1.1 secs
total energy = -38.06898478 Ry
estimated scf accuracy < 0.00258347 Ry
total energy = -38.06895767 Ry
estimated scf accuracy < 0.00256247 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.14 Bohr mag/cell
iteration # 5 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.23E-05, avg # of iterations = 2.9
ethr = 3.20E-05, avg # of iterations = 3.1
negative rho (up, down): 2.479E-03 4.137E-02
negative rho (up, down): 2.475E-03 4.133E-02
total cpu time spent up to now is 9.1 secs
total cpu time spent up to now is 1.3 secs
total energy = -38.06985981 Ry
estimated scf accuracy < 0.00012081 Ry
total energy = -38.06982449 Ry
estimated scf accuracy < 0.00012201 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 6 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.51E-06, avg # of iterations = 4.9
ethr = 1.53E-06, avg # of iterations = 5.7
negative rho (up, down): 2.061E-03 1.060E-01
negative rho (up, down): 2.068E-03 1.080E-01
total cpu time spent up to now is 10.9 secs
total cpu time spent up to now is 1.6 secs
total energy = -38.06992190 Ry
estimated scf accuracy < 0.00002772 Ry
total energy = -38.06988742 Ry
estimated scf accuracy < 0.00002888 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 7 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.46E-07, avg # of iterations = 3.6
ethr = 3.61E-07, avg # of iterations = 4.9
negative rho (up, down): 1.966E-03 7.961E-02
negative rho (up, down): 1.970E-03 7.938E-02
total cpu time spent up to now is 12.6 secs
total cpu time spent up to now is 1.8 secs
total energy = -38.06994618 Ry
estimated scf accuracy < 0.00000065 Ry
total energy = -38.06991305 Ry
estimated scf accuracy < 0.00000080 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 8.17E-09, avg # of iterations = 2.9
ethr = 1.01E-08, avg # of iterations = 3.1
negative rho (up, down): 1.938E-03 5.845E-02
negative rho (up, down): 1.942E-03 5.977E-02
total cpu time spent up to now is 14.1 secs
total cpu time spent up to now is 2.0 secs
total energy = -38.06994476 Ry
estimated scf accuracy < 0.00000007 Ry
total energy = -38.06991133 Ry
estimated scf accuracy < 0.00000009 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 9 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 8.26E-10, avg # of iterations = 2.3
ethr = 1.16E-09, avg # of iterations = 2.3
negative rho (up, down): 1.930E-03 3.156E-02
negative rho (up, down): 1.935E-03 3.196E-02
total cpu time spent up to now is 15.7 secs
total cpu time spent up to now is 2.2 secs
total energy = -38.06994388 Ry
estimated scf accuracy < 3.5E-09 Ry
total energy = -38.06991073 Ry
estimated scf accuracy < 3.8E-09 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 10 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.37E-11, avg # of iterations = 2.0
ethr = 4.79E-11, avg # of iterations = 2.0
negative rho (up, down): 1.928E-03 1.680E-02
negative rho (up, down): 1.932E-03 1.760E-02
total cpu time spent up to now is 17.2 secs
total cpu time spent up to now is 2.4 secs
total energy = -38.06994385 Ry
estimated scf accuracy < 1.2E-10 Ry
total energy = -38.06991078 Ry
estimated scf accuracy < 1.1E-10 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 11 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.52E-12, avg # of iterations = 2.2
ethr = 1.31E-12, avg # of iterations = 2.2
negative rho (up, down): 1.927E-03 9.067E-03
negative rho (up, down): 1.931E-03 9.067E-03
total cpu time spent up to now is 18.7 secs
total cpu time spent up to now is 2.5 secs
total energy = -38.06994382 Ry
estimated scf accuracy < 1.1E-11 Ry
total energy = -38.06991082 Ry
estimated scf accuracy < 7.6E-12 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.33E-13, avg # of iterations = 2.7
ethr = 1.00E-13, avg # of iterations = 2.3
negative rho (up, down): 1.926E-03 4.231E-03
negative rho (up, down): 1.931E-03 4.338E-03
total cpu time spent up to now is 20.3 secs
total cpu time spent up to now is 2.7 secs
total energy = -38.06994415 Ry
estimated scf accuracy < 2.2E-12 Ry
total energy = -38.06991060 Ry
estimated scf accuracy < 2.4E-12 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 13 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
negative rho (up, down): 1.926E-03 2.364E-03
negative rho (up, down): 1.931E-03 2.276E-03
total cpu time spent up to now is 21.8 secs
total cpu time spent up to now is 2.9 secs
total energy = -38.06994411 Ry
estimated scf accuracy < 1.2E-13 Ry
total energy = -38.06991056 Ry
estimated scf accuracy < 1.4E-13 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 14 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
negative rho (up, down): 1.926E-03 0.000E+00
negative rho (up, down): 1.930E-03 0.000E+00
==============================================================================
atom number 1 relative position : 0.1543 -0.2500 0.0000
charge : 1.578650 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 -0.000000 -0.000000
magnetization/charge: -0.000000 -0.000000 -0.000000
charge : 1.578639 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 -0.000000 -0.000000
magnetization/charge: 0.000000 -0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000000 180.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : -0.1443 0.2500 0.0000
charge : 0.434139 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 -0.000000 0.000000
magnetization/charge: -0.000000 -0.000000 0.000000
charge : 0.434123 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.000000
magnetization/charge: 0.000000 0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 0.000000 360.000000
==============================================================================
total cpu time spent up to now is 23.2 secs
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.13995 2.13995 4.27989
Tr[ns( 1)] (up, down, total) = 2.13995 2.13995 4.27990
eigenvalues:
0.678 0.678 0.726 0.726 0.737 0.737
eigenvectors (columns):
-0.064 0.000 -0.000 -0.003 0.000 -0.003
-0.000 0.004 0.128 -0.000 -0.721 -0.000
-0.000 0.002 -0.164 -0.000 -0.672 -0.000
-0.000 -0.844 0.004 0.000 -0.004 0.000
-0.001 -0.000 0.000 0.684 -0.000 0.729
0.005 0.000 0.000 -0.729 0.000 0.684
-0.064 -0.000 -0.000 0.003 0.000 0.003
-0.000 0.005 0.474 0.000 -0.544 0.000
0.000 -0.000 -0.525 -0.000 -0.492 0.000
0.000 -1.000 0.005 0.000 -0.004 0.000
-0.001 -0.000 0.000 -0.684 -0.000 -0.729
0.005 0.000 -0.000 0.729 -0.000 -0.684
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.678 0.000 0.000 0.000 0.000 0.000
0.000 0.732 0.006 0.000 0.000 0.000
@ -506,16 +502,16 @@
0.000 0.000 0.000 0.678 0.000 0.000
0.000 0.000 0.000 0.000 0.732 0.006
0.000 0.000 0.000 0.000 0.006 0.731
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 -0.000000
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 -0.000000
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] (up, down, total) = 0.96433 0.96433 1.92867
Tr[ns( 2)] (up, down, total) = 0.96432 0.96432 1.92865
eigenvalues:
0.257 0.257 0.308 0.308 0.400 0.400
eigenvectors (columns):
-0.003 -0.000 -0.000 0.457 0.001 0.000
0.000 -0.760 -0.003 -0.000 0.000 -0.233
0.000 -0.444 -0.001 -0.000 -0.000 0.399
0.000 -0.003 1.000 0.000 0.000 -0.001
0.000 -0.862 -0.003 -0.000 0.000 -0.026
0.000 -0.503 -0.002 -0.000 -0.000 0.044
0.000 -0.003 0.903 0.000 0.000 -0.001
0.863 0.000 -0.000 0.002 -0.504 -0.000
0.504 0.000 -0.000 0.002 0.863 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
@ -525,201 +521,156 @@
0.000 0.000 0.000 0.308 0.000 0.000
0.000 0.000 0.000 0.000 0.293 0.062
0.000 0.000 0.000 0.000 0.062 0.363
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 0.000000
Atomic magnetic moment mx, my, mz = -0.000000 -0.000000 0.000000
Number of occupied Hubbard levels = 6.2086
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
-19.9050 -19.9050 -9.6379 -9.6379 -8.7846 -8.7846 -2.1997 -2.1997
1.8772 1.8772 3.3254 3.3254 4.0671 4.0671 7.7900 7.7900
k = 0.0000 0.0000-0.1163 ( 1418 PWs) bands (ev):
-19.9049 -19.9049 -9.6391 -9.6391 -8.7825 -8.7825 -2.2001 -2.2001
2.0681 2.0681 2.6652 2.6652 5.1925 5.1925 6.2275 6.2275
-19.9050 -19.9050 -9.6380 -9.6380 -8.7846 -8.7846 -2.1998 -2.1998
1.8772 1.8772 3.3254 3.3254 4.0671 4.0671 7.7901 7.7901
k = 0.0000 0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5911 -18.5910 -10.8044 -10.8037 -6.0456 -6.0456 -3.4224 -3.4211
3.5152 3.5161 4.0250 4.0251 5.4121 5.4128 7.2499 7.5145
k = 0.0000 0.3849-0.1163 ( 1388 PWs) bands (ev):
-18.5911 -18.5909 -10.8039 -10.8031 -6.0458 -6.0458 -3.4220 -3.4208
3.5169 3.5179 4.0171 4.0172 5.5854 5.5863 6.4212 6.4212
-18.5912 -18.5910 -10.8045 -10.8038 -6.0456 -6.0456 -3.4225 -3.4212
3.5151 3.5161 4.0250 4.0250 5.4121 5.4128 7.2499 7.5146
k = 0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.3027 -17.3027 -10.5487 -10.5484 -8.7882 -8.7878 -4.4186 -4.4186
3.4262 3.4262 7.7315 7.7325 9.0652 9.0661 9.5495 9.5495
k = 0.3333 0.5774-0.1163 ( 1398 PWs) bands (ev):
-17.3029 -17.3029 -10.5498 -10.5495 -8.7890 -8.7886 -4.4213 -4.4213
3.4260 3.4260 7.7308 7.7317 9.0635 9.0644 9.5444 9.5444
-17.3028 -17.3027 -10.5488 -10.5485 -8.7882 -8.7878 -4.4186 -4.4186
3.4262 3.4262 7.7315 7.7324 9.0651 9.0660 9.5495 9.5495
k = 0.0000-0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5911 -18.5910 -10.8044 -10.8037 -6.0456 -6.0456 -3.4224 -3.4211
3.5152 3.5161 4.0250 4.0251 5.4121 5.4128 7.2499 7.5141
-18.5912 -18.5910 -10.8045 -10.8038 -6.0456 -6.0456 -3.4225 -3.4212
3.5151 3.5161 4.0250 4.0250 5.4121 5.4128 7.2499 7.5141
k =-0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5789 -18.5787 -10.8124 -10.8114 -6.0573 -6.0573 -3.2846 -3.2826
3.1248 3.1254 4.0693 4.0693 5.4200 5.4205 7.2563 7.2564
-18.5789 -18.5788 -10.8125 -10.8114 -6.0573 -6.0573 -3.2846 -3.2827
3.1247 3.1253 4.0693 4.0693 5.4200 5.4206 7.2562 7.5338
k = 0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.9062 -17.9058 -10.5659 -10.5609 -8.4120 -8.4065 -6.9408 -6.9408
5.0876 5.0880 6.0208 6.0208 6.9994 6.9996 8.5302 8.5310
-17.9063 -17.9059 -10.5660 -10.5610 -8.4120 -8.4066 -6.9408 -6.9408
5.0876 5.0881 6.0208 6.0208 6.9994 6.9996 8.5302 8.5309
k =-0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.9062 -17.9058 -10.5659 -10.5609 -8.4120 -8.4065 -6.9408 -6.9408
5.0876 5.0880 6.0208 6.0208 6.9994 6.9996 8.5302 8.5310
-17.9063 -17.9059 -10.5660 -10.5610 -8.4120 -8.4066 -6.9408 -6.9408
5.0876 5.0881 6.0208 6.0208 6.9994 6.9996 8.5302 8.5309
k = 0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5789 -18.5787 -10.8124 -10.8114 -6.0573 -6.0573 -3.2846 -3.2826
3.1248 3.1254 4.0693 4.0693 5.4200 5.4205 7.2562 7.2562
k = 0.0000-0.3849 0.1163 ( 1388 PWs) bands (ev):
-18.5911 -18.5910 -10.8039 -10.8031 -6.0458 -6.0458 -3.4220 -3.4208
3.5169 3.5179 4.0171 4.0172 5.5854 5.5863 6.4212 6.4212
k =-0.3333 0.1925-0.1163 ( 1388 PWs) bands (ev):
-18.5789 -18.5787 -10.8119 -10.8109 -6.0576 -6.0576 -3.2841 -3.2822
3.1259 3.1265 4.0609 4.0609 5.5986 5.5993 6.4261 6.4261
k = 0.3333 0.1925-0.1163 ( 1388 PWs) bands (ev):
-17.9062 -17.9058 -10.5651 -10.5601 -8.4117 -8.4063 -6.9407 -6.9407
5.1893 5.1898 5.7462 5.7462 7.6671 7.6671 7.6984 7.6988
k =-0.3333-0.1925-0.1163 ( 1388 PWs) bands (ev):
-17.9062 -17.9058 -10.5651 -10.5601 -8.4117 -8.4063 -6.9407 -6.9407
5.1893 5.1898 5.7462 5.7462 7.6671 7.6671 7.6984 7.6988
k = 0.3333-0.1925-0.1163 ( 1388 PWs) bands (ev):
-18.5789 -18.5787 -10.8119 -10.8109 -6.0576 -6.0576 -3.2841 -3.2822
3.1259 3.1265 4.0609 4.0609 5.5986 5.5993 6.4261 6.4261
-18.5789 -18.5788 -10.8125 -10.8114 -6.0573 -6.0573 -3.2846 -3.2827
3.1247 3.1253 4.0693 4.0693 5.4200 5.4206 7.2563 7.2565
k =-0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.3027 -17.3027 -10.5487 -10.5484 -8.7882 -8.7878 -4.4186 -4.4186
3.4262 3.4262 7.7315 7.7325 9.0652 9.0661 9.5495 9.5495
k =-0.3333 0.5774 0.1163 ( 1398 PWs) bands (ev):
-17.3029 -17.3029 -10.5498 -10.5495 -8.7890 -8.7886 -4.4213 -4.4213
3.4260 3.4260 7.7308 7.7317 9.0635 9.0644 9.5444 9.5444
-17.3028 -17.3027 -10.5488 -10.5485 -8.7882 -8.7878 -4.4186 -4.4186
3.4262 3.4262 7.7315 7.7324 9.0651 9.0660 9.5495 9.5495
the Fermi energy is -1.1558 ev
! total energy = -38.06994392 Ry
total all-electron energy = -157.688262 Ry
estimated scf accuracy < 1.3E-15 Ry
! total energy = -38.06991056 Ry
total all-electron energy = -157.688229 Ry
estimated scf accuracy < 1.8E-15 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -38.06994392 Ry
internal energy E=F+TS = -38.06991056 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -102.54916028 Ry
hartree contribution = 53.68332803 Ry
xc contribution = -9.05265259 Ry
one-electron contribution = -102.54911736 Ry
hartree contribution = 53.68331175 Ry
xc contribution = -9.05265659 Ry
ewald contribution = 31.80422833 Ry
Hubbard energy = 0.07777155 Ry
one-center paw contrib. = -12.03345896 Ry
Hubbard energy = 0.07777137 Ry
one-center paw contrib. = -12.03344806 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 14 iterations
negative rho (up, down): 1.926E-03 0.000E+00
negative rho (up, down): 1.930E-03 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.62106881 1.12900512 0.00000000
atom 2 type 2 force = 0.62106881 -1.12900512 0.00000000
atom 1 type 1 force = -0.62103537 1.12897160 0.00000000
atom 2 type 2 force = 0.62103537 -1.12897160 0.00000000
Total force = 1.822295 Total SCF correction = 0.000000
Total force = 1.822230 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 1.926E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 312.46
0.00219871 -0.00157416 0.00000000 323.44 -231.57 0.00
-0.00157416 0.00430683 0.00000000 -231.57 633.56 0.00
0.00000000 0.00000000 -0.00013344 0.00 0.00 -19.63
negative rho (up, down): 1.930E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 312.40
0.00219867 -0.00157416 0.00000000 323.44 -231.57 0.00
-0.00157416 0.00430674 0.00000000 -231.57 633.54 0.00
0.00000000 0.00000000 -0.00013454 0.00 0.00 -19.79
Writing all to output data dir ./bn.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.87s CPU 0.99s WALL ( 1 calls)
electrons : 20.52s CPU 22.03s WALL ( 1 calls)
forces : 0.83s CPU 0.87s WALL ( 1 calls)
stress : 2.16s CPU 2.28s WALL ( 1 calls)
init_run : 0.14s CPU 0.18s WALL ( 1 calls)
electrons : 2.60s CPU 2.77s WALL ( 1 calls)
forces : 0.09s CPU 0.09s WALL ( 1 calls)
stress : 0.20s CPU 0.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.31s CPU 0.33s WALL ( 1 calls)
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
hinit0 : 0.32s CPU 0.37s WALL ( 1 calls)
wfcinit : 0.02s CPU 0.03s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 10.93s CPU 11.02s WALL ( 14 calls)
sum_band : 6.78s CPU 7.54s WALL ( 14 calls)
v_of_rho : 0.17s CPU 0.17s WALL ( 15 calls)
newd : 1.66s CPU 2.35s WALL ( 15 calls)
PAW_pot : 0.89s CPU 0.89s WALL ( 15 calls)
mix_rho : 0.17s CPU 0.17s WALL ( 14 calls)
c_bands : 0.99s CPU 1.13s WALL ( 14 calls)
sum_band : 0.88s CPU 0.89s WALL ( 14 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 15 calls)
newd : 0.26s CPU 0.27s WALL ( 15 calls)
PAW_pot : 0.44s CPU 0.44s WALL ( 15 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.15s WALL ( 612 calls)
cegterg : 10.23s CPU 10.31s WALL ( 252 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 306 calls)
cegterg : 0.93s CPU 1.07s WALL ( 126 calls)
Called by *egterg:
cdiaghg : 0.19s CPU 0.19s WALL ( 992 calls)
h_psi : 9.40s CPU 9.48s WALL ( 1010 calls)
s_psi : 0.16s CPU 0.16s WALL ( 1100 calls)
g_psi : 0.04s CPU 0.04s WALL ( 740 calls)
cdiaghg : 0.10s CPU 0.11s WALL ( 529 calls)
h_psi : 0.77s CPU 0.89s WALL ( 538 calls)
s_psi : 0.02s CPU 0.02s WALL ( 583 calls)
g_psi : 0.00s CPU 0.00s WALL ( 403 calls)
Called by h_psi:
h_psi:calbec : 0.13s CPU 0.13s WALL ( 1010 calls)
vloc_psi : 8.63s CPU 8.71s WALL ( 1010 calls)
add_vuspsi : 0.14s CPU 0.14s WALL ( 1010 calls)
vhpsi : 0.46s CPU 0.46s WALL ( 1010 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 538 calls)
vloc_psi : 0.69s CPU 0.81s WALL ( 538 calls)
add_vuspsi : 0.01s CPU 0.02s WALL ( 538 calls)
vhpsi : 0.04s CPU 0.04s WALL ( 538 calls)
General routines
calbec : 0.20s CPU 0.20s WALL ( 1442 calls)
fft : 0.20s CPU 0.24s WALL ( 315 calls)
ffts : 0.01s CPU 0.01s WALL ( 116 calls)
fftw : 5.42s CPU 5.47s WALL ( 50680 calls)
interpolate : 0.05s CPU 0.05s WALL ( 60 calls)
calbec : 0.03s CPU 0.03s WALL ( 754 calls)
fft : 0.04s CPU 0.06s WALL ( 315 calls)
ffts : 0.00s CPU 0.00s WALL ( 116 calls)
fftw : 0.62s CPU 0.71s WALL ( 25316 calls)
interpolate : 0.01s CPU 0.01s WALL ( 60 calls)
davcio : 0.00s CPU 0.00s WALL ( 50 calls)
Parallel routines
Hubbard U routines
new_nsg : 0.10s CPU 0.10s WALL ( 14 calls)
new_nsg : 0.01s CPU 0.01s WALL ( 14 calls)
alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls)
vhpsi : 0.46s CPU 0.46s WALL ( 1010 calls)
force_hub : 0.58s CPU 0.59s WALL ( 1 calls)
vhpsi : 0.04s CPU 0.04s WALL ( 538 calls)
force_hub : 0.05s CPU 0.05s WALL ( 1 calls)
0.00s GPU ( 1 calls)
stres_hub : 1.43s CPU 1.44s WALL ( 1 calls)
stres_hub : 0.12s CPU 0.12s WALL ( 1 calls)
0.00s GPU ( 1 calls)
PWSCF : 24.54s CPU 26.35s WALL
PWSCF : 3.20s CPU 3.43s WALL
This run was terminated on: 6: 5:46 5Jan2024
This run was terminated on: 19:57: 4 6Jan2024
=------------------------------------------------------------------------------=
JOB DONE.

445
test-suite/hp_soc_UV_paw_magn/benchmark.out.git.inp=bn.scf.in.args=2
View File

@ -1,5 +1,5 @@
Program PWSCF v.7.3 starts on 5Jan2024 at 6: 8:16
Program PWSCF v.7.3 starts on 6Jan2024 at 19:57:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -10,10 +10,10 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
52382 MiB available memory on the printing compute node when the environment starts
58372 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
@ -39,6 +39,7 @@
2 1 2.76175208 V = 0.8000 0.0000 0.0000 0.0000
2 2 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
K-points division: npool = 8
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
@ -132,32 +133,25 @@
1 N tau( 1) = ( 0.1543376 -0.2500000 0.0000000 )
2 B tau( 2) = ( -0.1443376 0.2500000 0.0000000 )
number of k points= 18 Gaussian smearing, width (Ry)= 0.0100
number of k points= 9 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
k( 2) = ( 0.0000000 0.0000000 -0.1162791), wk = 0.0555556
k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.3849002 -0.1162791), wk = 0.0555556
k( 5) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
k( 6) = ( 0.3333333 0.5773503 -0.1162791), wk = 0.0555556
k( 7) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0555556
k( 8) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 9) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 10) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
k( 11) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556
k( 12) = ( 0.0000000 -0.3849002 0.1162791), wk = 0.0555556
k( 13) = ( -0.3333333 0.1924501 -0.1162791), wk = 0.0555556
k( 14) = ( 0.3333333 0.1924501 -0.1162791), wk = 0.0555556
k( 15) = ( -0.3333333 -0.1924501 -0.1162791), wk = 0.0555556
k( 16) = ( 0.3333333 -0.1924501 -0.1162791), wk = 0.0555556
k( 17) = ( -0.3333333 0.5773503 0.0000000), wk = 0.0555556
k( 18) = ( -0.3333333 0.5773503 0.1162791), wk = 0.0555556
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111
k( 3) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111
k( 4) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.1111111
k( 5) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 6) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 7) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 8) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 9) = ( -0.3333333 0.5773503 0.0000000), wk = 0.1111111
Dense grid: 43903 G-vectors FFT dimensions: ( 30, 30, 125)
Smooth grid: 11075 G-vectors FFT dimensions: ( 18, 18, 80)
Estimated max dynamical RAM per process > 200.68 MB
Estimated max dynamical RAM per process > 100.18 MB
Estimated total dynamical RAM > 501.33 MB
Check: negative core charge= -0.000003
Generating pointlists ...
@ -235,24 +229,24 @@
Starting wfcs are 16 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.1 secs
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.6
ethr = 1.00E-02, avg # of iterations = 6.8
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.42448 2.16037 4.58486
Tr[ns( 1)] (up, down, total) = 2.42435 2.16067 4.58502
eigenvalues:
0.686 0.723 0.752 0.804 0.805 0.815
eigenvectors (columns):
0.000 -0.002 -0.001 -0.129 -0.000 -0.000
-0.002 -0.000 -0.000 -0.000 0.363 0.655
0.000 0.000 0.000 0.000 -0.525 0.461
1.000 0.000 0.000 0.000 0.002 0.002
0.000 -0.901 -0.434 0.001 0.000 -0.000
0.000 -0.434 0.901 -0.003 -0.000 -0.000
-0.000 0.002 -0.001 0.087 -0.000 -0.000
0.002 0.000 -0.000 0.000 0.354 -0.571
-0.000 -0.000 0.000 -0.000 -0.512 -0.398
-0.997 -0.000 0.000 -0.000 0.002 -0.002
-0.000 0.901 -0.433 -0.001 -0.000 0.000
0.000 0.433 0.901 0.003 0.000 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.804 0.000 0.000 0.000 0.000 0.000
0.000 0.812 0.005 0.000 0.000 0.000
@ -260,18 +254,18 @@
0.000 0.000 0.000 0.686 0.000 0.000
0.000 0.000 0.000 0.000 0.728 0.011
0.000 0.000 0.000 0.000 0.011 0.746
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 0.264110
Atomic magnetic moment mx, my, mz = 0.000000 -0.000000 0.263680
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] (up, down, total) = 0.68018 0.92449 1.60468
Tr[ns( 2)] (up, down, total) = 0.68010 0.92427 1.60437
eigenvalues:
0.160 0.175 0.264 0.278 0.345 0.383
eigenvectors (columns):
0.994 0.000 0.001 -0.000 -0.000 0.000
0.000 -0.793 -0.000 -0.002 0.145 0.000
0.000 -0.460 -0.000 -0.000 -0.249 -0.000
0.000 -0.002 0.000 1.000 0.001 0.000
0.993 -0.000 0.001 -0.000 0.000 0.000
-0.000 0.851 -0.000 -0.002 0.411 0.000
0.000 0.493 0.000 0.000 -0.711 -0.000
-0.000 0.002 0.000 0.971 -0.000 -0.000
-0.001 -0.000 0.861 -0.000 0.000 -0.508
-0.001 -0.000 0.508 -0.000 -0.000 0.861
-0.001 0.000 0.508 0.000 0.000 0.861
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.160 0.000 0.000 0.000 0.000 0.000
0.000 0.217 0.074 0.000 0.000 0.000
@ -279,170 +273,170 @@
0.000 0.000 0.000 0.278 0.000 0.000
0.000 0.000 0.000 0.000 0.294 0.052
0.000 0.000 0.000 0.000 0.052 0.352
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 -0.244309
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 -0.244172
Number of occupied Hubbard levels = 6.1895
Number of occupied Hubbard levels = 6.1894
negative rho (up, down): 7.561E-05 4.475E-02
negative rho (up, down): 7.583E-05 4.471E-02
total cpu time spent up to now is 3.0 secs
total cpu time spent up to now is 1.1 secs
total energy = -37.85323047 Ry
estimated scf accuracy < 1.01592054 Ry
total energy = -37.85288285 Ry
estimated scf accuracy < 1.01647974 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.56 Bohr mag/cell
iteration # 2 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
negative rho (up, down): 1.008E-04 3.461E-02
negative rho (up, down): 1.012E-04 3.490E-02
total cpu time spent up to now is 4.5 secs
total cpu time spent up to now is 1.4 secs
total energy = -38.03537112 Ry
estimated scf accuracy < 0.10403189 Ry
total energy = -38.03543115 Ry
estimated scf accuracy < 0.10395834 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.41 Bohr mag/cell
iteration # 3 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.30E-03, avg # of iterations = 3.1
ethr = 1.30E-03, avg # of iterations = 2.7
negative rho (up, down): 1.403E-03 2.244E-02
negative rho (up, down): 1.413E-03 2.231E-02
total cpu time spent up to now is 6.0 secs
total cpu time spent up to now is 1.7 secs
total energy = -38.06446563 Ry
estimated scf accuracy < 0.02259234 Ry
total energy = -38.06443346 Ry
estimated scf accuracy < 0.02255853 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.26 Bohr mag/cell
iteration # 4 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.82E-04, avg # of iterations = 2.7
ethr = 2.82E-04, avg # of iterations = 3.4
negative rho (up, down): 3.095E-03 3.422E-02
negative rho (up, down): 3.106E-03 3.452E-02
total cpu time spent up to now is 7.5 secs
total cpu time spent up to now is 1.9 secs
total energy = -38.06898478 Ry
estimated scf accuracy < 0.00258347 Ry
total energy = -38.06896028 Ry
estimated scf accuracy < 0.00258190 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.14 Bohr mag/cell
iteration # 5 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.23E-05, avg # of iterations = 2.9
ethr = 3.23E-05, avg # of iterations = 2.8
negative rho (up, down): 2.479E-03 4.137E-02
negative rho (up, down): 2.474E-03 4.123E-02
total cpu time spent up to now is 9.1 secs
total cpu time spent up to now is 2.2 secs
total energy = -38.06985981 Ry
estimated scf accuracy < 0.00012081 Ry
total energy = -38.06982702 Ry
estimated scf accuracy < 0.00012116 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 6 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.51E-06, avg # of iterations = 4.9
ethr = 1.51E-06, avg # of iterations = 6.6
negative rho (up, down): 2.061E-03 1.060E-01
negative rho (up, down): 2.068E-03 1.061E-01
total cpu time spent up to now is 10.8 secs
total cpu time spent up to now is 2.6 secs
total energy = -38.06992190 Ry
estimated scf accuracy < 0.00002772 Ry
total energy = -38.06988886 Ry
estimated scf accuracy < 0.00002828 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 7 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.46E-07, avg # of iterations = 3.6
ethr = 3.53E-07, avg # of iterations = 3.2
negative rho (up, down): 1.966E-03 7.961E-02
negative rho (up, down): 1.970E-03 7.915E-02
total cpu time spent up to now is 12.5 secs
total cpu time spent up to now is 2.9 secs
total energy = -38.06994618 Ry
estimated scf accuracy < 0.00000065 Ry
total energy = -38.06991333 Ry
estimated scf accuracy < 0.00000080 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 8.17E-09, avg # of iterations = 2.9
ethr = 1.00E-08, avg # of iterations = 3.2
negative rho (up, down): 1.938E-03 5.845E-02
negative rho (up, down): 1.942E-03 5.929E-02
total cpu time spent up to now is 14.0 secs
total cpu time spent up to now is 3.2 secs
total energy = -38.06994476 Ry
estimated scf accuracy < 0.00000007 Ry
total energy = -38.06991116 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 9 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 8.26E-10, avg # of iterations = 2.3
ethr = 9.79E-10, avg # of iterations = 2.3
negative rho (up, down): 1.930E-03 3.156E-02
negative rho (up, down): 1.935E-03 3.182E-02
total cpu time spent up to now is 15.6 secs
total cpu time spent up to now is 3.5 secs
total energy = -38.06994388 Ry
estimated scf accuracy < 3.5E-09 Ry
total energy = -38.06991073 Ry
estimated scf accuracy < 3.9E-09 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 10 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.37E-11, avg # of iterations = 2.0
ethr = 4.86E-11, avg # of iterations = 2.0
negative rho (up, down): 1.928E-03 1.680E-02
negative rho (up, down): 1.932E-03 1.740E-02
total cpu time spent up to now is 17.1 secs
total cpu time spent up to now is 3.8 secs
total energy = -38.06994385 Ry
estimated scf accuracy < 1.2E-10 Ry
total energy = -38.06991085 Ry
estimated scf accuracy < 1.3E-10 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 11 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.52E-12, avg # of iterations = 2.2
ethr = 1.63E-12, avg # of iterations = 2.4
negative rho (up, down): 1.927E-03 9.067E-03
negative rho (up, down): 1.931E-03 9.013E-03
total cpu time spent up to now is 18.7 secs
total cpu time spent up to now is 4.1 secs
total energy = -38.06994382 Ry
estimated scf accuracy < 1.1E-11 Ry
total energy = -38.06991057 Ry
estimated scf accuracy < 8.0E-12 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.33E-13, avg # of iterations = 2.7
ethr = 1.00E-13, avg # of iterations = 2.3
negative rho (up, down): 1.926E-03 4.231E-03
negative rho (up, down): 1.931E-03 4.356E-03
total cpu time spent up to now is 20.2 secs
total cpu time spent up to now is 4.4 secs
total energy = -38.06994415 Ry
estimated scf accuracy < 2.2E-12 Ry
total energy = -38.06991026 Ry
estimated scf accuracy < 2.1E-12 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
@ -451,54 +445,54 @@
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.0
negative rho (up, down): 1.926E-03 2.364E-03
negative rho (up, down): 1.931E-03 2.276E-03
total cpu time spent up to now is 21.7 secs
total cpu time spent up to now is 4.6 secs
total energy = -38.06994411 Ry
estimated scf accuracy < 1.2E-13 Ry
total energy = -38.06991056 Ry
estimated scf accuracy < 1.0E-13 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 14 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
negative rho (up, down): 1.926E-03 0.000E+00
negative rho (up, down): 1.930E-03 0.000E+00
==============================================================================
atom number 1 relative position : 0.1543 -0.2500 0.0000
charge : 1.578650 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 -0.000000 -0.000000
magnetization/charge: -0.000000 -0.000000 -0.000000
charge : 1.578639 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 -0.000000 -0.000000
magnetization/charge: 0.000000 -0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000000 180.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : -0.1443 0.2500 0.0000
charge : 0.434139 (integrated on a sphere of radius 0.172)
charge : 0.434123 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 -0.000000 0.000000
magnetization/charge: -0.000000 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 0.000000 360.000000
==============================================================================
total cpu time spent up to now is 23.0 secs
total cpu time spent up to now is 4.9 secs
End of self-consistent calculation
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.13995 2.13995 4.27989
Tr[ns( 1)] (up, down, total) = 2.13995 2.13995 4.27990
eigenvalues:
0.678 0.678 0.726 0.726 0.737 0.737
eigenvectors (columns):
-0.064 0.000 -0.000 -0.003 0.000 -0.003
-0.000 0.004 0.128 -0.000 -0.721 -0.000
-0.000 0.002 -0.164 -0.000 -0.672 -0.000
-0.000 -0.844 0.004 0.000 -0.004 0.000
-0.001 -0.000 0.000 0.684 -0.000 0.729
0.005 0.000 0.000 -0.729 0.000 0.684
0.064 -0.000 -0.000 0.003 -0.000 -0.003
-0.000 -0.005 -0.474 -0.000 -0.544 0.000
0.000 0.000 0.525 0.000 -0.492 0.000
0.000 1.000 -0.005 -0.000 -0.004 0.000
0.001 -0.000 0.000 -0.684 0.000 0.729
-0.005 0.000 -0.000 0.729 0.000 0.684
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.678 0.000 0.000 0.000 0.000 0.000
0.000 0.732 0.006 0.000 0.000 0.000
@ -506,18 +500,18 @@
0.000 0.000 0.000 0.678 0.000 0.000
0.000 0.000 0.000 0.000 0.732 0.006
0.000 0.000 0.000 0.000 0.006 0.731
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 -0.000000
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 -0.000000
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] (up, down, total) = 0.96433 0.96433 1.92867
Tr[ns( 2)] (up, down, total) = 0.96432 0.96432 1.92865
eigenvalues:
0.257 0.257 0.308 0.308 0.400 0.400
eigenvectors (columns):
-0.003 -0.000 -0.000 0.457 0.001 0.000
0.000 -0.760 -0.003 -0.000 0.000 -0.233
0.000 -0.444 -0.001 -0.000 -0.000 0.399
0.000 -0.003 1.000 0.000 0.000 -0.001
0.863 0.000 -0.000 0.002 -0.504 -0.000
0.504 0.000 -0.000 0.002 0.863 0.000
-0.003 0.000 -0.000 0.457 0.001 0.000
-0.000 -0.719 0.003 0.000 -0.000 0.273
-0.000 -0.421 0.001 0.000 0.000 -0.467
-0.000 -0.003 -0.997 -0.000 -0.000 0.001
0.863 -0.000 -0.000 0.002 -0.504 -0.000
0.504 -0.000 -0.000 0.002 0.863 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.308 0.000 0.000 0.000 0.000 0.000
0.000 0.293 0.062 0.000 0.000 0.000
@ -525,201 +519,156 @@
0.000 0.000 0.000 0.308 0.000 0.000
0.000 0.000 0.000 0.000 0.293 0.062
0.000 0.000 0.000 0.000 0.062 0.363
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 0.000000
Atomic magnetic moment mx, my, mz = -0.000000 -0.000000 0.000000
Number of occupied Hubbard levels = 6.2086
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
-19.9050 -19.9050 -9.6379 -9.6379 -8.7846 -8.7846 -2.1997 -2.1997
1.8772 1.8772 3.3254 3.3254 4.0671 4.0671 7.7900 7.7900
k = 0.0000 0.0000-0.1163 ( 1418 PWs) bands (ev):
-19.9049 -19.9049 -9.6391 -9.6391 -8.7825 -8.7825 -2.2001 -2.2001
2.0681 2.0681 2.6652 2.6652 5.1925 5.1925 6.2275 6.2275
-19.9050 -19.9050 -9.6380 -9.6380 -8.7846 -8.7846 -2.1998 -2.1998
1.8772 1.8772 3.3254 3.3254 4.0671 4.0671 7.7901 7.7901
k = 0.0000 0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5911 -18.5910 -10.8044 -10.8037 -6.0456 -6.0456 -3.4224 -3.4211
3.5152 3.5161 4.0250 4.0251 5.4121 5.4128 7.2499 7.5145
k = 0.0000 0.3849-0.1163 ( 1388 PWs) bands (ev):
-18.5911 -18.5909 -10.8039 -10.8031 -6.0458 -6.0458 -3.4220 -3.4208
3.5169 3.5179 4.0171 4.0172 5.5854 5.5863 6.4212 6.4212
-18.5912 -18.5910 -10.8045 -10.8038 -6.0456 -6.0456 -3.4225 -3.4212
3.5151 3.5161 4.0250 4.0250 5.4121 5.4128 7.2499 7.5146
k = 0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.3027 -17.3027 -10.5487 -10.5484 -8.7882 -8.7878 -4.4186 -4.4186
3.4262 3.4262 7.7315 7.7325 9.0652 9.0661 9.5495 9.5495
k = 0.3333 0.5774-0.1163 ( 1398 PWs) bands (ev):
-17.3029 -17.3029 -10.5498 -10.5495 -8.7890 -8.7886 -4.4213 -4.4213
3.4260 3.4260 7.7308 7.7317 9.0635 9.0644 9.5444 9.5444
-17.3028 -17.3027 -10.5488 -10.5485 -8.7882 -8.7878 -4.4186 -4.4186
3.4262 3.4262 7.7315 7.7324 9.0651 9.0660 9.5495 9.5495
k = 0.0000-0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5911 -18.5910 -10.8044 -10.8037 -6.0456 -6.0456 -3.4224 -3.4211
3.5152 3.5161 4.0250 4.0251 5.4121 5.4128 7.2499 7.5141
-18.5912 -18.5910 -10.8045 -10.8038 -6.0456 -6.0456 -3.4225 -3.4212
3.5151 3.5161 4.0250 4.0250 5.4121 5.4128 7.2499 7.5141
k =-0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5789 -18.5787 -10.8124 -10.8114 -6.0573 -6.0573 -3.2846 -3.2826
3.1248 3.1254 4.0693 4.0693 5.4200 5.4205 7.2563 7.2564
-18.5789 -18.5788 -10.8125 -10.8114 -6.0573 -6.0573 -3.2846 -3.2827
3.1247 3.1253 4.0693 4.0693 5.4200 5.4206 7.2562 7.5337
k = 0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.9062 -17.9058 -10.5659 -10.5609 -8.4120 -8.4065 -6.9408 -6.9408
5.0876 5.0880 6.0208 6.0208 6.9994 6.9996 8.5302 8.5310
-17.9063 -17.9059 -10.5660 -10.5610 -8.4120 -8.4066 -6.9408 -6.9408
5.0876 5.0881 6.0208 6.0208 6.9994 6.9996 8.5302 8.5309
k =-0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.9062 -17.9058 -10.5659 -10.5609 -8.4120 -8.4065 -6.9408 -6.9408
5.0876 5.0880 6.0208 6.0208 6.9994 6.9996 8.5302 8.5310
-17.9063 -17.9059 -10.5660 -10.5610 -8.4120 -8.4066 -6.9408 -6.9408
5.0876 5.0881 6.0208 6.0208 6.9994 6.9996 8.5302 8.5309
k = 0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5789 -18.5787 -10.8124 -10.8114 -6.0573 -6.0573 -3.2846 -3.2826
3.1248 3.1254 4.0693 4.0693 5.4200 5.4205 7.2562 7.2562
k = 0.0000-0.3849 0.1163 ( 1388 PWs) bands (ev):
-18.5911 -18.5910 -10.8039 -10.8031 -6.0458 -6.0458 -3.4220 -3.4208
3.5169 3.5179 4.0171 4.0172 5.5854 5.5863 6.4212 6.4212
k =-0.3333 0.1925-0.1163 ( 1388 PWs) bands (ev):
-18.5789 -18.5787 -10.8119 -10.8109 -6.0576 -6.0576 -3.2841 -3.2822
3.1259 3.1265 4.0609 4.0609 5.5986 5.5993 6.4261 6.4261
k = 0.3333 0.1925-0.1163 ( 1388 PWs) bands (ev):
-17.9062 -17.9058 -10.5651 -10.5601 -8.4117 -8.4063 -6.9407 -6.9407
5.1893 5.1898 5.7462 5.7462 7.6671 7.6671 7.6984 7.6988
k =-0.3333-0.1925-0.1163 ( 1388 PWs) bands (ev):
-17.9062 -17.9058 -10.5651 -10.5601 -8.4117 -8.4063 -6.9407 -6.9407
5.1893 5.1898 5.7462 5.7462 7.6671 7.6671 7.6984 7.6988
k = 0.3333-0.1925-0.1163 ( 1388 PWs) bands (ev):
-18.5789 -18.5787 -10.8119 -10.8109 -6.0576 -6.0576 -3.2841 -3.2822
3.1259 3.1265 4.0609 4.0609 5.5986 5.5993 6.4261 6.4261
-18.5789 -18.5788 -10.8125 -10.8114 -6.0573 -6.0573 -3.2846 -3.2827
3.1247 3.1253 4.0693 4.0693 5.4200 5.4206 7.2562 7.5342
k =-0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.3027 -17.3027 -10.5487 -10.5484 -8.7882 -8.7878 -4.4186 -4.4186
3.4262 3.4262 7.7315 7.7325 9.0652 9.0661 9.5495 9.5495
k =-0.3333 0.5774 0.1163 ( 1398 PWs) bands (ev):
-17.3029 -17.3029 -10.5498 -10.5495 -8.7890 -8.7886 -4.4213 -4.4213
3.4260 3.4260 7.7308 7.7317 9.0635 9.0644 9.5444 9.5444
-17.3028 -17.3027 -10.5488 -10.5485 -8.7882 -8.7878 -4.4186 -4.4186
3.4262 3.4262 7.7315 7.7324 9.0651 9.0660 9.5495 9.5495
the Fermi energy is -1.1558 ev
! total energy = -38.06994392 Ry
total all-electron energy = -157.688262 Ry
estimated scf accuracy < 1.3E-15 Ry
! total energy = -38.06991056 Ry
total all-electron energy = -157.688229 Ry
estimated scf accuracy < 2.4E-15 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -38.06994392 Ry
internal energy E=F+TS = -38.06991056 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -102.54916028 Ry
hartree contribution = 53.68332803 Ry
xc contribution = -9.05265259 Ry
one-electron contribution = -102.54911735 Ry
hartree contribution = 53.68331173 Ry
xc contribution = -9.05265658 Ry
ewald contribution = 31.80422833 Ry
Hubbard energy = 0.07777155 Ry
one-center paw contrib. = -12.03345896 Ry
Hubbard energy = 0.07777137 Ry
one-center paw contrib. = -12.03344806 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 14 iterations
negative rho (up, down): 1.926E-03 0.000E+00
negative rho (up, down): 1.930E-03 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.62106881 1.12900512 0.00000000
atom 2 type 2 force = 0.62106881 -1.12900512 0.00000000
atom 1 type 1 force = -0.62103537 1.12897160 0.00000000
atom 2 type 2 force = 0.62103537 -1.12897160 0.00000000
Total force = 1.822295 Total SCF correction = 0.000000
Total force = 1.822230 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 1.926E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 312.46
0.00219871 -0.00157416 0.00000000 323.44 -231.57 0.00
-0.00157416 0.00430683 0.00000000 -231.57 633.56 0.00
0.00000000 0.00000000 -0.00013344 0.00 0.00 -19.63
negative rho (up, down): 1.930E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 312.40
0.00219867 -0.00157416 0.00000000 323.44 -231.57 0.00
-0.00157416 0.00430674 0.00000000 -231.57 633.54 0.00
0.00000000 0.00000000 -0.00013454 0.00 0.00 -19.79
Writing all to output data dir ./bn.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.86s CPU 0.96s WALL ( 1 calls)
electrons : 20.55s CPU 21.94s WALL ( 1 calls)
forces : 0.82s CPU 0.87s WALL ( 1 calls)
stress : 2.13s CPU 2.27s WALL ( 1 calls)
init_run : 0.56s CPU 0.60s WALL ( 1 calls)
electrons : 4.12s CPU 4.16s WALL ( 1 calls)
forces : 0.13s CPU 0.14s WALL ( 1 calls)
stress : 0.30s CPU 0.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.33s CPU 0.35s WALL ( 1 calls)
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
hinit0 : 0.30s CPU 0.33s WALL ( 1 calls)
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.13s CPU 0.16s WALL ( 1 calls)
hinit0 : 0.35s CPU 0.35s WALL ( 1 calls)
Called by electrons:
c_bands : 10.95s CPU 11.02s WALL ( 14 calls)
sum_band : 6.83s CPU 7.53s WALL ( 14 calls)
v_of_rho : 0.16s CPU 0.16s WALL ( 15 calls)
newd : 1.66s CPU 2.32s WALL ( 15 calls)
PAW_pot : 0.86s CPU 0.86s WALL ( 15 calls)
c_bands : 1.63s CPU 1.66s WALL ( 14 calls)
sum_band : 1.23s CPU 1.23s WALL ( 14 calls)
v_of_rho : 0.20s CPU 0.20s WALL ( 15 calls)
newd : 0.30s CPU 0.31s WALL ( 15 calls)
PAW_pot : 0.43s CPU 0.44s WALL ( 15 calls)
mix_rho : 0.18s CPU 0.18s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.15s WALL ( 612 calls)
cegterg : 10.24s CPU 10.31s WALL ( 252 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 68 calls)
cegterg : 1.52s CPU 1.52s WALL ( 28 calls)
Called by *egterg:
cdiaghg : 0.19s CPU 0.19s WALL ( 992 calls)
h_psi : 9.43s CPU 9.49s WALL ( 1010 calls)
s_psi : 0.16s CPU 0.16s WALL ( 1100 calls)
g_psi : 0.04s CPU 0.04s WALL ( 740 calls)
cdiaghg : 0.03s CPU 0.03s WALL ( 127 calls)
h_psi : 1.38s CPU 1.38s WALL ( 129 calls)
s_psi : 0.03s CPU 0.03s WALL ( 139 calls)
g_psi : 0.00s CPU 0.00s WALL ( 99 calls)
Called by h_psi:
h_psi:calbec : 0.13s CPU 0.13s WALL ( 1010 calls)
vloc_psi : 8.66s CPU 8.73s WALL ( 1010 calls)
add_vuspsi : 0.13s CPU 0.14s WALL ( 1010 calls)
vhpsi : 0.46s CPU 0.46s WALL ( 1010 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 129 calls)
vloc_psi : 1.26s CPU 1.26s WALL ( 129 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 129 calls)
vhpsi : 0.07s CPU 0.07s WALL ( 129 calls)
General routines
calbec : 0.20s CPU 0.20s WALL ( 1442 calls)
fft : 0.19s CPU 0.21s WALL ( 315 calls)
calbec : 0.03s CPU 0.03s WALL ( 177 calls)
fft : 0.21s CPU 0.21s WALL ( 315 calls)
ffts : 0.01s CPU 0.01s WALL ( 116 calls)
fftw : 5.44s CPU 5.48s WALL ( 50680 calls)
interpolate : 0.05s CPU 0.05s WALL ( 60 calls)
fftw : 0.66s CPU 0.66s WALL ( 5792 calls)
interpolate : 0.07s CPU 0.07s WALL ( 60 calls)
davcio : 0.00s CPU 0.00s WALL ( 50 calls)
Parallel routines
Hubbard U routines
new_nsg : 0.10s CPU 0.10s WALL ( 14 calls)
new_nsg : 0.02s CPU 0.02s WALL ( 14 calls)
alloc_neigh : 0.00s CPU 0.00s WALL ( 1 calls)
vhpsi : 0.46s CPU 0.46s WALL ( 1010 calls)
force_hub : 0.58s CPU 0.58s WALL ( 1 calls)
vhpsi : 0.07s CPU 0.07s WALL ( 129 calls)
force_hub : 0.07s CPU 0.07s WALL ( 1 calls)
0.00s GPU ( 1 calls)
stres_hub : 1.43s CPU 1.43s WALL ( 1 calls)
stres_hub : 0.19s CPU 0.19s WALL ( 1 calls)
0.00s GPU ( 1 calls)
PWSCF : 24.50s CPU 26.21s WALL
PWSCF : 5.26s CPU 5.36s WALL
This run was terminated on: 6: 8:42 5Jan2024
This run was terminated on: 19:57:50 6Jan2024
=------------------------------------------------------------------------------=
JOB DONE.

2
test-suite/hp_soc_UV_paw_magn/bn.hp.in
View File

@ -1,6 +1,6 @@
&inputhp
prefix = 'bn',
nq1 = 1
nq1 = 2
nq2 = 1
nq3 = 1
conv_thr_chi = 1.d-7,

2
test-suite/hp_soc_UV_paw_magn/bn.scf.in
View File

@ -32,7 +32,7 @@
N 0.010000000 -0.288675135 0.000000000
B 0.000000000 0.288675135 0.000000000
K_POINTS automatic
3 3 2 0 0 0
3 3 1 0 0 0
HUBBARD ortho-atomic
V N-2p N-2p 1 1 2.0
V N-2p B-2p 1 2 0.8

474
test-suite/hp_soc_U_us_magn/benchmark.out.git.inp=bn.hp.in.args=3
View File

@ -1,10 +1,474 @@
=-------------------------------------------------------------------------------=
Program HP v.7.3 starts on 6Jan2024 at 20: 2:30
Hubbard U parameters:
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
site n. type label spin new_type new_label manifold Hubbard U (eV)
1 1 N 1 1 N 2p 5.0386
Parallel version (MPI), running on 8 processors
=-------------------------------------------------------------------------------=
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
57856 MiB available memory on the printing compute node when the environment starts
=---------------------------------------------------------------------------=
Calculation of Hubbard parameters using the HP code based on DFPT
Please cite the following papers when using this program:
- HP code : Comput. Phys. Commun. 279, 108455 (2022).
For a nonrelativistic, collinear calculation:
- Theory : I. Timrov et al, Phys. Rev. B 98, 085127 (2018) and
I. Timrov et al, Phys. Rev. B 103, 045141 (2021).
For a fully-relativistic, and/or noncollinear calculation:
- Theory : L. Binci et al., Phys. Rev. B 108, 115157 (2023) and
I. Timrov et al, Phys. Rev. B 98, 085127 (2018)
=-----------------------------------------------------------------------------=
Reading xml data from directory:
./bn.save/
file B.rel-pz-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 68 26 8 5484 1378 255
Max 69 27 10 5495 1393 264
Sum 547 211 73 43903 11075 2085
Using Slab Decomposition
Check: negative core charge= -0.000003
negative rho (up, down): 1.850E-03 0.000E+00
HUBBARD ENERGY = 0.0893 (Ry)
Reading collected, re-writing distributed wavefunctions
bravais-lattice index = 4
lattice parameter (alat) = 4.7419 (a.u.)
unit-cell volume = 397.0601 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 35.00 (Ry)
charge density cut-off = 350.00 (Ry)
conv. thresh. for NSCF = 1.0E-11
conv. thresh. for chi = 1.0E-07
Input Hubbard parameters (in eV):
U ( 1) = 2.00000E+00
celldm(1) = 4.74190 celldm(2) = 0.00000 celldm(3) = 4.30000
celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 4.3000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.2326 )
Atoms inside the unit cell (Cartesian axes):
site n. atom mass positions (alat units)
1 N 14.0067 tau( 1) = ( 0.15434 -0.25000 0.00000 )
2 B 10.8100 tau( 2) = ( -0.14434 0.25000 0.00000 )
Atom which will be perturbed:
1 N 14.0067 tau( 1) = ( 0.15434 -0.25000 0.00000 )
=====================================================================
PERTURBED ATOM # 1
site n. atom mass positions (alat units)
1 N 14.0067 tau( 1) = ( 0.15434 -0.25000 0.00000 )
=====================================================================
The perturbed atom has a type which is unique!
The grid of q-points ( 2, 1, 1) ( 2 q-points ) :
N xq(1) xq(2) xq(3) wq
1 0.000000000 0.000000000 0.000000000 0.500000000
2 -0.500000000 -0.288675135 0.000000000 0.500000000
=-------------------------------------------------------------=
Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 )
=-------------------------------------------------------------=
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 68 26 8 5484 1378 255
Max 69 27 10 5495 1393 264
Sum 547 211 73 43903 11075 2085
Using Slab Decomposition
bravais-lattice index = 4
lattice parameter (alat) = 4.7419 a.u.
unit-cell volume = 397.0601 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 350.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Noncollinear calculation with spin-orbit
Hubbard projectors: ortho-atomic
Hubbard parameters of DFT+U (Dudarev formulation) in eV:
U(N-2p) = 2.0000
Internal variables: lda_plus_u = T, lda_plus_u_kind = 0
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 4.300000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.232558 )
PseudoPot. # 1 for N read from file:
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/N.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: f3cfb2df669dd4dd70d9c7721d537e2e
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1085 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for B read from file:
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/B.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d39aee9d98565c3fdc7020719cfebfd4
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1059 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
N 5.00 14.00674 N ( 1.00)
B 3.00 10.81000 B ( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.1543376 -0.2500000 0.0000000 )
2 B tau( 2) = ( -0.1443376 0.2500000 0.0000000 )
number of k points= 18 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111
k( 4) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0000000
k( 5) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111
k( 6) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.1111111
k( 8) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0000000
k( 9) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 10) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k( 11) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 12) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k( 13) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 14) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0000000
k( 15) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 16) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0000000
k( 17) = ( -0.3333333 0.5773503 0.0000000), wk = 0.1111111
k( 18) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0000000
Dense grid: 43903 G-vectors FFT dimensions: ( 30, 30, 125)
Smooth grid: 11075 G-vectors FFT dimensions: ( 18, 18, 80)
Estimated max dynamical RAM per process > 15.71 MB
Estimated total dynamical RAM > 125.70 MB
Check: negative core charge= -0.000003
The potential is recalculated from file :
./HP/bn.save/charge-density
negative rho (up, down): 1.850E-03 0.000E+00
STARTING HUBBARD OCCUPATIONS:
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.14903 2.14903 4.29805
eigenvalues:
0.682 0.682 0.727 0.727 0.740 0.740
eigenvectors (columns):
0.000 0.067 -0.000 -0.003 -0.004 -0.000
0.005 0.000 0.422 -0.000 -0.000 0.598
-0.000 -0.000 -0.501 0.000 0.000 0.510
-0.999 0.000 0.005 0.000 0.000 0.005
-0.000 0.001 0.000 0.659 0.751 0.000
0.000 -0.005 0.000 -0.752 0.659 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.682 0.000 0.000 0.000 0.000 0.000
0.000 0.735 0.006 0.000 0.000 0.000
0.000 0.006 0.733 0.000 0.000 0.000
0.000 0.000 0.000 0.682 0.000 0.000
0.000 0.000 0.000 0.000 0.735 0.006
0.000 0.000 0.000 0.000 0.006 0.733
Atomic magnetic moment mx, my, mz = -0.000000 -0.000000 0.000000
Number of occupied Hubbard levels = 4.2981
Atomic wfc used for Hubbard projectors are orthogonalized
Starting wfcs are 16 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 20.0
total cpu time spent up to now is -1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
-19.8589 -19.8589 -9.2995 -9.2995 -8.5746 -8.5746 -2.0358 -2.0358
1.8814 1.8814 3.3025 3.3025 4.0723 4.0723 7.7750 7.7750
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
-19.8589 -19.8589 -9.2995 -9.2995 -8.5746 -8.5746 -2.0358 -2.0358
1.8814 1.8814 3.3025 3.3025 4.0723 4.0723 7.7750 7.7750
k = 0.0000 0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.0000-0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k =-0.3333-0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k = 0.0000-0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.0000 0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k =-0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4369 7.2839 7.2839
k = 0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4369 7.2839 7.2839
k = 0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0117 7.0118 8.5340 8.5348
k =-0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0117 7.0118 8.5340 8.5348
k =-0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0117 7.0118 8.5340 8.5348
k = 0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0117 7.0118 8.5340 8.5348
k = 0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4369 7.2839 7.2839
k =-0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4369 7.2839 7.2839
k =-0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k = 0.3333-0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
the Fermi energy is -1.1408 ev
Writing all to output data dir ./HP/bn.save/ :
XML data file, pseudopotentials, collected wavefunctions
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Noncollinear calculation with spin-orbit
Number of symmetries in the small group of q, nsymq = 2
G cutoff = 199.3486 ( 5484 G-vectors) FFT grid: ( 30, 30,125)
G cutoff = 79.7394 ( 1382 G-vectors) smooth grid: ( 18, 18, 80)
Number of k (and k+q if q/=0) points = 18 Gaussian smearing, width (Ry) = 0.0100
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k ( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111
k ( 4) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0000000
k ( 5) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111
k ( 6) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0000000
k ( 7) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.1111111
k ( 8) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0000000
k ( 9) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111
k ( 10) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k ( 11) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111
k ( 12) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k ( 13) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k ( 14) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0000000
k ( 15) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k ( 16) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0000000
k ( 17) = ( -0.3333333 0.5773503 0.0000000), wk = 0.1111111
k ( 18) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k ( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111
k ( 4) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
k ( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111
k ( 6) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0000000
k ( 7) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.1111111
k ( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000
k ( 9) = ( -0.3333333 0.3333333 0.0000000), wk = 0.1111111
k ( 10) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0000000
k ( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1111111
k ( 12) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0000000
k ( 13) = ( -0.3333333 0.0000000 0.0000000), wk = 0.1111111
k ( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0000000
k ( 15) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.1111111
k ( 16) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0000000
k ( 17) = ( -0.3333333 0.6666667 0.0000000), wk = 0.1111111
k ( 18) = ( 0.3333333 -0.6666667 0.0000000), wk = 0.0000000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 1.13s CPU 1.31s WALL
=--------------------------------------------=
SOLVE THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 1 iter # 1
Pert. # 1: Fermi energy shift (Ry) = -1.7140E+09 1.9391E+04
WARNING: The Fermi energy shift too big!
DOS(E_Fermi) = 0.2018E-17
Fermi_shift = -0.1714E+10
HP : 1.89s CPU 2.22s WALL
This run was terminated on: 20: 2:32 6Jan2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

470
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View File

@ -1,10 +1,470 @@
=-------------------------------------------------------------------------------=
Program HP v.7.3 starts on 6Jan2024 at 20: 2:38
Hubbard U parameters:
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
site n. type label spin new_type new_label manifold Hubbard U (eV)
1 1 N 1 1 N 2p 5.0386
Parallel version (MPI), running on 8 processors
=-------------------------------------------------------------------------------=
MPI processes distributed on 1 nodes
K-points division: npool = 8
57799 MiB available memory on the printing compute node when the environment starts
=---------------------------------------------------------------------------=
Calculation of Hubbard parameters using the HP code based on DFPT
Please cite the following papers when using this program:
- HP code : Comput. Phys. Commun. 279, 108455 (2022).
For a nonrelativistic, collinear calculation:
- Theory : I. Timrov et al, Phys. Rev. B 98, 085127 (2018) and
I. Timrov et al, Phys. Rev. B 103, 045141 (2021).
For a fully-relativistic, and/or noncollinear calculation:
- Theory : L. Binci et al., Phys. Rev. B 108, 115157 (2023) and
I. Timrov et al, Phys. Rev. B 98, 085127 (2018)
=-----------------------------------------------------------------------------=
Reading xml data from directory:
./bn.save/
file B.rel-pz-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 547 211 73 43903 11075 2085
Using Slab Decomposition
Check: negative core charge= -0.000003
negative rho (up, down): 1.850E-03 0.000E+00
HUBBARD ENERGY = 0.0893 (Ry)
Reading collected, re-writing distributed wavefunctions
bravais-lattice index = 4
lattice parameter (alat) = 4.7419 (a.u.)
unit-cell volume = 397.0601 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 35.00 (Ry)
charge density cut-off = 350.00 (Ry)
conv. thresh. for NSCF = 1.0E-11
conv. thresh. for chi = 1.0E-07
Input Hubbard parameters (in eV):
U ( 1) = 2.00000E+00
celldm(1) = 4.74190 celldm(2) = 0.00000 celldm(3) = 4.30000
celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 4.3000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.2326 )
Atoms inside the unit cell (Cartesian axes):
site n. atom mass positions (alat units)
1 N 14.0067 tau( 1) = ( 0.15434 -0.25000 0.00000 )
2 B 10.8100 tau( 2) = ( -0.14434 0.25000 0.00000 )
Atom which will be perturbed:
1 N 14.0067 tau( 1) = ( 0.15434 -0.25000 0.00000 )
=====================================================================
PERTURBED ATOM # 1
site n. atom mass positions (alat units)
1 N 14.0067 tau( 1) = ( 0.15434 -0.25000 0.00000 )
=====================================================================
The perturbed atom has a type which is unique!
The grid of q-points ( 2, 1, 1) ( 2 q-points ) :
N xq(1) xq(2) xq(3) wq
1 0.000000000 0.000000000 0.000000000 0.500000000
2 -0.500000000 -0.288675135 0.000000000 0.500000000
=-------------------------------------------------------------=
Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k...
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 547 211 73 43903 11075 2085
Using Slab Decomposition
bravais-lattice index = 4
lattice parameter (alat) = 4.7419 a.u.
unit-cell volume = 397.0601 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 350.0000 Ry
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Noncollinear calculation with spin-orbit
Hubbard projectors: ortho-atomic
Hubbard parameters of DFT+U (Dudarev formulation) in eV:
U(N-2p) = 2.0000
Internal variables: lda_plus_u = T, lda_plus_u_kind = 0
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 4.300000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.232558 )
PseudoPot. # 1 for N read from file:
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/N.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: f3cfb2df669dd4dd70d9c7721d537e2e
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1085 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for B read from file:
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/B.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d39aee9d98565c3fdc7020719cfebfd4
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1059 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
N 5.00 14.00674 N ( 1.00)
B 3.00 10.81000 B ( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.1543376 -0.2500000 0.0000000 )
2 B tau( 2) = ( -0.1443376 0.2500000 0.0000000 )
number of k points= 18 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111
k( 4) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0000000
k( 5) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111
k( 6) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.1111111
k( 8) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0000000
k( 9) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 10) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k( 11) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 12) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k( 13) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 14) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0000000
k( 15) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 16) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0000000
k( 17) = ( -0.3333333 0.5773503 0.0000000), wk = 0.1111111
k( 18) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0000000
Dense grid: 43903 G-vectors FFT dimensions: ( 30, 30, 125)
Smooth grid: 11075 G-vectors FFT dimensions: ( 18, 18, 80)
Estimated max dynamical RAM per process > 46.91 MB
Estimated total dynamical RAM > 375.26 MB
Check: negative core charge= -0.000003
The potential is recalculated from file :
./HP/bn.save/charge-density
negative rho (up, down): 1.850E-03 0.000E+00
STARTING HUBBARD OCCUPATIONS:
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.14903 2.14903 4.29805
eigenvalues:
0.682 0.682 0.727 0.727 0.740 0.740
eigenvectors (columns):
-0.000 0.067 -0.003 0.000 -0.004 0.000
0.005 0.000 -0.000 0.374 -0.000 0.637
0.000 -0.000 0.000 -0.447 0.000 0.546
-0.992 -0.000 -0.000 0.005 -0.000 0.005
-0.000 0.001 0.659 0.000 0.751 0.000
0.000 -0.005 -0.752 0.000 0.659 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.682 0.000 0.000 0.000 0.000 0.000
0.000 0.735 0.006 0.000 0.000 0.000
0.000 0.006 0.733 0.000 0.000 0.000
0.000 0.000 0.000 0.682 0.000 0.000
0.000 0.000 0.000 0.000 0.735 0.006
0.000 0.000 0.000 0.000 0.006 0.733
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 0.000000
Number of occupied Hubbard levels = 4.2981
Atomic wfc used for Hubbard projectors are orthogonalized
Starting wfcs are 16 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 20.0
total cpu time spent up to now is -1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
-19.8589 -19.8589 -9.2995 -9.2995 -8.5746 -8.5746 -2.0358 -2.0358
1.8814 1.8814 3.3025 3.3025 4.0723 4.0723 7.7750 7.7750
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
-19.8589 -19.8589 -9.2995 -9.2995 -8.5746 -8.5746 -2.0358 -2.0358
1.8814 1.8814 3.3025 3.3025 4.0723 4.0723 7.7750 7.7750
k = 0.0000 0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.0000-0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k =-0.3333-0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k = 0.0000-0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.0000 0.3849 0.0000 ( 1394 PWs) bands (ev):
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k =-0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4369 7.2839 7.2839
k = 0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4369 7.2839 7.2839
k = 0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0117 7.0118 8.5340 8.5348
k =-0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0117 7.0118 8.5340 8.5348
k =-0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0117 7.0118 8.5340 8.5348
k = 0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0117 7.0118 8.5340 8.5348
k = 0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4369 7.2839 7.2839
k =-0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4369 7.2839 7.2839
k =-0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k = 0.3333-0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
the Fermi energy is -1.1408 ev
Writing all to output data dir ./HP/bn.save/ :
XML data file, pseudopotentials, collected wavefunctions
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Noncollinear calculation with spin-orbit
Number of symmetries in the small group of q, nsymq = 2
G cutoff = 199.3486 ( 43903 G-vectors) FFT grid: ( 30, 30,125)
G cutoff = 79.7394 ( 11075 G-vectors) smooth grid: ( 18, 18, 80)
Number of k (and k+q if q/=0) points = 18 Gaussian smearing, width (Ry) = 0.0100
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k ( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111
k ( 4) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0000000
k ( 5) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111
k ( 6) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0000000
k ( 7) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.1111111
k ( 8) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0000000
k ( 9) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111
k ( 10) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k ( 11) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111
k ( 12) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k ( 13) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k ( 14) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0000000
k ( 15) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k ( 16) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0000000
k ( 17) = ( -0.3333333 0.5773503 0.0000000), wk = 0.1111111
k ( 18) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k ( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111
k ( 4) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
k ( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111
k ( 6) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0000000
k ( 7) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.1111111
k ( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000
k ( 9) = ( -0.3333333 0.3333333 0.0000000), wk = 0.1111111
k ( 10) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0000000
k ( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1111111
k ( 12) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0000000
k ( 13) = ( -0.3333333 0.0000000 0.0000000), wk = 0.1111111
k ( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0000000
k ( 15) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.1111111
k ( 16) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0000000
k ( 17) = ( -0.3333333 0.6666667 0.0000000), wk = 0.1111111
k ( 18) = ( 0.3333333 -0.6666667 0.0000000), wk = 0.0000000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 1.84s CPU 1.96s WALL
=--------------------------------------------=
SOLVE THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 1 iter # 1
Pert. # 1: Fermi energy shift (Ry) = -1.7141E+09 -2.6566E+03
WARNING: The Fermi energy shift too big!
DOS(E_Fermi) = 0.2018E-17
Fermi_shift = -0.1714E+10
HP : 3.58s CPU 3.73s WALL
This run was terminated on: 20: 2:41 6Jan2024
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

565
test-suite/hp_soc_U_us_magn/benchmark.out.git.inp=bn.scf.in.args=1
View File

@ -1,5 +1,5 @@
Program PWSCF v.7.2 starts on 23Nov2023 at 18:56:32
Program PWSCF v.7.3 starts on 6Jan2024 at 20: 2:27
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -13,7 +13,7 @@
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
44714 MiB available memory on the printing compute node when the environment starts
57872 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
@ -32,9 +32,9 @@
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 57 23 7 4331 1097 201
Max 58 24 9 4342 1112 208
Sum 463 187 61 34703 8849 1637
Min 68 26 8 5484 1378 255
Max 69 27 10 5495 1393 264
Sum 547 211 73 43903 11075 2085
Using Slab Decomposition
@ -47,8 +47,8 @@
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 300.0000 Ry
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 350.0000 Ry
scf convergence threshold = 1.0E-13
mixing beta = 0.5000
number of iterations used = 8 plain mixing
@ -77,10 +77,10 @@
PseudoPot. # 1 for N read from file:
/home/lbinci/Quantum-Espresso/developer/RELEASE/developer-q-e/test-suite/..//pseudo/N.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 75003fbf66ca97c5404eff60e7109dc4
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/N.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: f3cfb2df669dd4dd70d9c7721d537e2e
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using 'atomic' code by A. Dal Corso v.7.1
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1085 points, 6 beta functions with:
l(1) = 0
l(2) = 0
@ -92,10 +92,10 @@
PseudoPot. # 2 for B read from file:
/home/lbinci/Quantum-Espresso/developer/RELEASE/developer-q-e/test-suite/..//pseudo/B.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ddb1801df5e40a3a7a3e77f528e69fc4
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/B.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d39aee9d98565c3fdc7020719cfebfd4
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using 'atomic' code by A. Dal Corso v.7.1
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1059 points, 6 beta functions with:
l(1) = 0
l(2) = 0
@ -120,34 +120,27 @@
1 N tau( 1) = ( 0.1543376 -0.2500000 0.0000000 )
2 B tau( 2) = ( -0.1443376 0.2500000 0.0000000 )
number of k points= 16 Gaussian smearing, width (Ry)= 0.0100
number of k points= 9 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000
k( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000
k( 5) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0625000
k( 6) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0625000
k( 7) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000
k( 8) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0625000
k( 9) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0625000
k( 10) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0625000
k( 11) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0625000
k( 12) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0625000
k( 13) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0625000
k( 14) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0625000
k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 16) = ( -0.2500000 -0.4330127 0.0000000), wk = 0.0625000
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111
k( 3) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111
k( 4) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.1111111
k( 5) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 6) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 7) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 8) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 9) = ( -0.3333333 0.5773503 0.0000000), wk = 0.1111111
Dense grid: 34703 G-vectors FFT dimensions: ( 27, 27, 120)
Dense grid: 43903 G-vectors FFT dimensions: ( 30, 30, 125)
Smooth grid: 8849 G-vectors FFT dimensions: ( 18, 18, 72)
Smooth grid: 11075 G-vectors FFT dimensions: ( 18, 18, 80)
Estimated max dynamical RAM per process > 19.92 MB
Estimated max dynamical RAM per process > 23.87 MB
Estimated total dynamical RAM > 159.36 MB
Estimated total dynamical RAM > 190.94 MB
Check: negative core charge= -0.000002
Check: negative core charge= -0.000003
Generating pointlists ...
new r_m : 0.1723 (alat units) 0.8171 (a.u.) for type 1
new r_m : 0.1723 (alat units) 0.8171 (a.u.) for type 2
@ -156,7 +149,7 @@
starting charge 7.9998, renormalised to 8.0000
negative rho (up, down): 3.719E-05 1.352E-02
negative rho (up, down): 3.740E-05 3.673E-02
STARTING HUBBARD OCCUPATIONS:
@ -185,19 +178,19 @@
==============================================================================
atom number 1 relative position : 0.1543 -0.2500 0.0000
charge : 1.402752 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.646175
magnetization/charge: 0.000000 0.000000 0.460648
polar coord.: r, theta, phi [deg] : 0.646175 0.000000 360.000000
charge : 1.400909 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.645386
magnetization/charge: 0.000000 0.000000 0.460691
polar coord.: r, theta, phi [deg] : 0.645386 0.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : -0.1443 0.2500 0.0000
charge : 0.359072 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.065068
magnetization/charge: 0.000000 0.000000 0.181210
polar coord.: r, theta, phi [deg] : 0.065068 0.000000 360.000000
charge : 0.358536 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.065061
magnetization/charge: 0.000000 0.000000 0.181464
polar coord.: r, theta, phi [deg] : 0.065061 0.000000 360.000000
==============================================================================
@ -209,424 +202,388 @@
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.50
iteration # 1 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.8
ethr = 1.00E-02, avg # of iterations = 6.8
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.42125 2.14500 4.56625
Tr[ns( 1)] (up, down, total) = 2.42716 2.15424 4.58140
eigenvalues:
0.688 0.708 0.750 0.806 0.806 0.809
0.683 0.721 0.750 0.805 0.806 0.816
eigenvectors (columns):
0.000 0.002 -0.002 0.176 0.000 0.000
0.002 -0.000 0.000 -0.000 -0.505 -0.494
0.000 -0.000 -0.000 0.000 0.492 -0.508
-0.998 0.000 -0.000 -0.000 -0.002 -0.002
0.000 0.888 -0.459 -0.001 0.000 0.000
0.000 0.459 0.888 0.003 0.000 0.000
0.000 0.002 -0.001 -0.097 0.000 -0.000
-0.002 -0.000 0.000 0.000 0.186 -0.486
-0.000 0.000 0.000 0.000 -0.285 -0.335
0.997 -0.000 0.000 -0.000 0.002 -0.001
0.000 0.899 -0.437 0.001 -0.000 0.000
0.000 0.438 0.899 -0.004 0.000 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.806 0.000 0.000 0.000 0.000 0.000
0.000 0.807 0.002 0.000 0.000 0.000
0.000 0.002 0.808 0.000 0.000 0.000
0.000 0.000 0.000 0.688 0.000 0.000
0.000 0.000 0.000 0.000 0.717 0.017
0.000 0.000 0.000 0.000 0.017 0.741
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 0.276251
0.805 0.000 0.000 0.000 0.000 0.000
0.000 0.813 0.005 0.000 0.000 0.000
0.000 0.005 0.810 0.000 0.000 0.000
0.000 0.000 0.000 0.683 0.000 0.000
0.000 0.000 0.000 0.000 0.726 0.012
0.000 0.000 0.000 0.000 0.012 0.745
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 0.272913
Number of occupied Hubbard levels = 4.5662
Number of occupied Hubbard levels = 4.5814
negative rho (up, down): 2.016E-04 1.560E-02
negative rho (up, down): 7.539E-05 4.508E-02
total cpu time spent up to now is 0.5 secs
total energy = -26.23110047 Ry
estimated scf accuracy < 0.84946163 Ry
total energy = -26.23809476 Ry
estimated scf accuracy < 0.88061993 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.59 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.50
iteration # 2 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
ethr = 1.00E-02, avg # of iterations = 2.2
negative rho (up, down): 3.682E-04 1.148E-02
negative rho (up, down): 1.004E-04 3.239E-02
total cpu time spent up to now is 0.8 secs
total cpu time spent up to now is 0.6 secs
total energy = -26.37786463 Ry
estimated scf accuracy < 0.06296975 Ry
total energy = -26.39297246 Ry
estimated scf accuracy < 0.06464026 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.30 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.50
iteration # 3 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 7.87E-04, avg # of iterations = 5.0
ethr = 8.08E-04, avg # of iterations = 3.6
negative rho (up, down): 2.076E-03 2.834E-02
negative rho (up, down): 1.169E-03 2.197E-02
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 0.8 secs
total energy = -26.39228669 Ry
estimated scf accuracy < 0.01098258 Ry
total energy = -26.40751602 Ry
estimated scf accuracy < 0.01109013 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.20 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.50
iteration # 4 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.37E-04, avg # of iterations = 4.2
ethr = 1.39E-04, avg # of iterations = 2.9
negative rho (up, down): 4.401E-03 4.265E-02
negative rho (up, down): 2.754E-03 3.396E-02
total cpu time spent up to now is 1.2 secs
total cpu time spent up to now is 0.9 secs
total energy = -26.39504958 Ry
estimated scf accuracy < 0.00147915 Ry
total energy = -26.41027088 Ry
estimated scf accuracy < 0.00148602 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.11 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.50
iteration # 5 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.85E-05, avg # of iterations = 3.8
ethr = 1.86E-05, avg # of iterations = 4.1
negative rho (up, down): 3.698E-03 4.347E-02
negative rho (up, down): 2.377E-03 3.868E-02
total cpu time spent up to now is 1.4 secs
total cpu time spent up to now is 1.1 secs
total energy = -26.39550304 Ry
estimated scf accuracy < 0.00008587 Ry
total energy = -26.41077399 Ry
estimated scf accuracy < 0.00008092 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.50
iteration # 6 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.07E-06, avg # of iterations = 4.1
ethr = 1.01E-06, avg # of iterations = 5.8
negative rho (up, down): 3.018E-03 5.472E-02
negative rho (up, down): 1.979E-03 7.929E-02
total cpu time spent up to now is 1.7 secs
total cpu time spent up to now is 1.3 secs
total energy = -26.39550948 Ry
estimated scf accuracy < 0.00001777 Ry
total energy = -26.41080731 Ry
estimated scf accuracy < 0.00001735 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.50
iteration # 7 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.22E-07, avg # of iterations = 3.8
ethr = 2.17E-07, avg # of iterations = 6.2
negative rho (up, down): 2.896E-03 3.310E-02
negative rho (up, down): 1.890E-03 6.971E-02
total cpu time spent up to now is 1.9 secs
total cpu time spent up to now is 1.5 secs
total energy = -26.39551348 Ry
estimated scf accuracy < 0.00000108 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.35E-08, avg # of iterations = 2.1
negative rho (up, down): 2.855E-03 1.760E-02
total cpu time spent up to now is 2.1 secs
total energy = -26.39551151 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.00E-10, avg # of iterations = 2.6
negative rho (up, down): 2.845E-03 9.362E-03
total cpu time spent up to now is 2.3 secs
total energy = -26.39551118 Ry
estimated scf accuracy < 3.6E-09 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.48E-11, avg # of iterations = 2.1
negative rho (up, down): 2.841E-03 4.538E-03
total cpu time spent up to now is 2.5 secs
total energy = -26.39551113 Ry
estimated scf accuracy < 3.8E-11 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.73E-13, avg # of iterations = 2.7
negative rho (up, down): 2.840E-03 2.275E-03
total cpu time spent up to now is 2.7 secs
total energy = -26.39551118 Ry
estimated scf accuracy < 1.2E-11 Ry
total energy = -26.41081634 Ry
estimated scf accuracy < 0.00000064 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.50
iteration # 8 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.48E-13, avg # of iterations = 2.7
ethr = 7.99E-09, avg # of iterations = 2.2
negative rho (up, down): 2.839E-03 9.374E-04
negative rho (up, down): 1.861E-03 5.269E-02
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 1.6 secs
total energy = -26.39551115 Ry
estimated scf accuracy < 4.3E-13 Ry
total energy = -26.41081409 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.50
iteration # 9 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.8
ethr = 3.13E-10, avg # of iterations = 2.4
negative rho (up, down): 2.839E-03 0.000E+00
negative rho (up, down): 1.854E-03 2.828E-02
total cpu time spent up to now is 1.8 secs
total energy = -26.41081411 Ry
estimated scf accuracy < 4.2E-09 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 10 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.26E-11, avg # of iterations = 2.1
negative rho (up, down): 1.851E-03 1.554E-02
total cpu time spent up to now is 2.0 secs
total energy = -26.41081399 Ry
estimated scf accuracy < 3.6E-11 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 11 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.46E-13, avg # of iterations = 2.4
negative rho (up, down): 1.851E-03 7.716E-03
total cpu time spent up to now is 2.1 secs
total energy = -26.41081396 Ry
estimated scf accuracy < 3.9E-12 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.3
negative rho (up, down): 1.850E-03 3.609E-03
total cpu time spent up to now is 2.3 secs
total energy = -26.41081395 Ry
estimated scf accuracy < 4.7E-13 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 13 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
negative rho (up, down): 1.850E-03 0.000E+00
==============================================================================
atom number 1 relative position : 0.1543 -0.2500 0.0000
charge : 1.572208 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 0.000000 0.000000
magnetization/charge: -0.000000 0.000000 0.000000
charge : 1.583962 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 -0.000000 0.000000
magnetization/charge: -0.000000 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 0.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : -0.1443 0.2500 0.0000
charge : 0.427991 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 -0.000000
magnetization/charge: 0.000000 0.000000 -0.000000
charge : 0.430617 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 0.000000 -0.000000
magnetization/charge: -0.000000 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000000 180.000000 360.000000
==============================================================================
total cpu time spent up to now is 3.1 secs
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.14648 2.14648 4.29296
Tr[ns( 1)] (up, down, total) = 2.14903 2.14903 4.29805
eigenvalues:
0.693 0.693 0.724 0.724 0.730 0.730
0.682 0.682 0.727 0.727 0.740 0.740
eigenvectors (columns):
-0.000 0.058 -0.007 0.000 0.000 0.000
0.008 0.000 -0.000 0.954 0.000 0.052
-0.001 0.000 -0.000 0.074 0.000 -0.205
-0.983 -0.000 -0.000 0.007 0.000 0.006
-0.000 0.001 0.855 0.000 -0.066 0.000
0.000 0.006 0.076 0.000 0.997 0.000
0.000 0.067 -0.000 -0.003 -0.004 -0.000
0.005 0.000 0.437 -0.000 -0.000 0.584
-0.000 -0.000 -0.518 0.000 0.000 0.497
-1.000 0.000 0.005 0.000 0.000 0.005
-0.000 0.001 0.000 0.659 0.751 0.000
0.000 -0.005 0.000 -0.752 0.659 0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.693 0.000 0.000 0.000 0.000 0.000
0.000 0.724 0.000 0.000 0.000 0.000
0.000 0.000 0.730 0.000 0.000 0.000
0.000 0.000 0.000 0.693 0.000 0.000
0.000 0.000 0.000 0.000 0.724 0.000
0.000 0.000 0.000 0.000 0.000 0.730
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 0.000000
0.682 0.000 0.000 0.000 0.000 0.000
0.000 0.735 0.006 0.000 0.000 0.000
0.000 0.006 0.733 0.000 0.000 0.000
0.000 0.000 0.000 0.682 0.000 0.000
0.000 0.000 0.000 0.000 0.735 0.006
0.000 0.000 0.000 0.000 0.006 0.733
Atomic magnetic moment mx, my, mz = -0.000000 -0.000000 0.000000
Number of occupied Hubbard levels = 4.2930
Number of occupied Hubbard levels = 4.2981
k = 0.0000 0.0000 0.0000 ( 1049 PWs) bands (ev):
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
-19.8958 -19.8958 -9.2573 -9.2573 -8.5692 -8.5692 -1.9867 -1.9867
1.8060 1.8060 3.2412 3.2412 3.8439 3.8439 7.6249 7.6249
-19.8589 -19.8589 -9.2995 -9.2995 -8.5746 -8.5746 -2.0358 -2.0358
1.8814 1.8814 3.3024 3.3024 4.0722 4.0722 7.7749 8.3185
k = 0.0000 0.2887 0.0000 ( 1103 PWs) bands (ev):
k = 0.0000 0.3849 0.0000 ( 1394 PWs) bands (ev):
-19.0931 -19.0929 -10.0903 -10.0893 -7.0329 -7.0329 -3.0032 -3.0015
3.7054 3.7056 4.7467 4.7467 5.1282 5.1290 5.9179 5.9187
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.0000-0.5774 0.0000 ( 1124 PWs) bands (ev):
k = 0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.9688 -17.9688 -11.3937 -11.3937 -4.3265 -4.3265 -3.6291 -3.6291
1.7198 1.7198 2.6507 2.6507 8.6851 8.6851 9.8475 9.8475
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k = 0.2500 0.4330 0.0000 ( 1106 PWs) bands (ev):
k = 0.0000-0.3849 0.0000 ( 1394 PWs) bands (ev):
-17.4487 -17.4482 -10.8648 -10.8626 -7.8999 -7.8980 -5.3400 -5.3400
5.2748 5.2748 6.7440 6.7464 8.0589 8.0595 8.6136 8.6136
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2776
k = 0.0000-0.2887 0.0000 ( 1103 PWs) bands (ev):
k =-0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-19.0931 -19.0929 -10.0903 -10.0893 -7.0329 -7.0329 -3.0032 -3.0015
3.7054 3.7056 4.7467 4.7467 5.1282 5.1290 5.9179 5.9187
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4368 7.2838 7.5436
k =-0.2500 0.1443 0.0000 ( 1103 PWs) bands (ev):
k = 0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-19.0870 -19.0867 -10.0914 -10.0899 -7.0392 -7.0392 -2.9103 -2.9079
3.6656 3.6659 4.7550 4.7550 4.8474 4.8477 5.9208 5.9215
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0116 7.0117 8.5339 8.5347
k = 0.2500 0.1443 0.0000 ( 1103 PWs) bands (ev):
k =-0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.7013 -18.7008 -9.9095 -9.9057 -7.4193 -7.4193 -6.3269 -6.3224
3.7068 3.7070 4.9192 4.9192 5.6895 5.6897 8.2965 8.2969
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0116 7.0117 8.5340 8.5347
k =-0.2500-0.1443 0.0000 ( 1103 PWs) bands (ev):
k = 0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.7013 -18.7008 -9.9095 -9.9057 -7.4193 -7.4193 -6.3269 -6.3224
3.7068 3.7070 4.9192 4.9192 5.6895 5.6897 8.2965 8.2969
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4368 7.2840 7.2842
k = 0.2500-0.1443 0.0000 ( 1103 PWs) bands (ev):
k =-0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-19.0869 -19.0867 -10.0914 -10.0899 -7.0392 -7.0392 -2.9103 -2.9079
3.6656 3.6659 4.7550 4.7550 4.8474 4.8477 5.9208 5.9215
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k = 0.5000-0.2887 0.0000 ( 1124 PWs) bands (ev):
the Fermi energy is -1.1408 ev
-17.9512 -17.9512 -11.4025 -11.4025 -4.3613 -4.3613 -3.4531 -3.4531
1.7949 1.7949 2.2079 2.2079 8.7929 8.7929 9.8418 9.8418
k =-0.5000-0.2887 0.0000 ( 1124 PWs) bands (ev):
-16.6641 -16.6641 -10.9855 -10.9855 -9.9602 -9.9602 -5.8926 -5.8926
6.4360 6.4360 6.8967 6.8967 9.7871 9.7871 10.0424 10.0424
k =-0.2500 0.4330 0.0000 ( 1106 PWs) bands (ev):
-18.0628 -18.0628 -10.4064 -10.4064 -5.9942 -5.9942 -4.4804 -4.4804
2.3488 2.3488 6.1929 6.1939 7.0076 7.0085 9.0871 9.0872
k = 0.2500-0.4330 0.0000 ( 1106 PWs) bands (ev):
-18.0628 -18.0628 -10.4064 -10.4064 -5.9942 -5.9942 -4.4804 -4.4804
2.3488 2.3488 6.1929 6.1939 7.0076 7.0085 9.0871 9.0872
k = 0.5000-0.0000 0.0000 ( 1106 PWs) bands (ev):
-17.4374 -17.4369 -10.8944 -10.8918 -7.8446 -7.8421 -5.3511 -5.3511
5.3548 5.3548 6.5559 6.5587 7.9723 7.9732 8.5603 8.5603
k =-0.5000 0.0000 0.0000 ( 1106 PWs) bands (ev):
-17.4374 -17.4369 -10.8944 -10.8918 -7.8446 -7.8421 -5.3511 -5.3511
5.3548 5.3548 6.5559 6.5587 7.9723 7.9732 8.5603 8.5603
k =-0.2500-0.4330 0.0000 ( 1106 PWs) bands (ev):
-17.4487 -17.4482 -10.8648 -10.8626 -7.8999 -7.8980 -5.3400 -5.3400
5.2748 5.2748 6.7441 6.7464 8.0589 8.0595 8.6136 8.6136
the Fermi energy is -0.8443 ev
! total energy = -26.39551117 Ry
estimated scf accuracy < 5.5E-14 Ry
! total energy = -26.41081395 Ry
estimated scf accuracy < 2.3E-14 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -26.39551117 Ry
internal energy E=F+TS = -26.41081395 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -102.91115807 Ry
hartree contribution = 53.66790559 Ry
xc contribution = -9.04613895 Ry
one-electron contribution = -102.94542908 Ry
hartree contribution = 53.69543719 Ry
xc contribution = -9.05437970 Ry
ewald contribution = 31.80422833 Ry
Hubbard energy = 0.08965193 Ry
Hubbard energy = 0.08932932 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 13 iterations
negative rho (up, down): 2.839E-03 0.000E+00
negative rho (up, down): 1.850E-03 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.63554703 1.15734577 0.00000000
atom 2 type 2 force = 0.63554703 -1.15734577 0.00000000
atom 1 type 1 force = -0.63004890 1.14664215 0.00000000
atom 2 type 2 force = 0.63004890 -1.14664215 0.00000000
Total force = 1.867281 Total SCF correction = 0.000000
Total force = 1.850270 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 2.839E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 286.47
0.00189112 -0.00185613 0.00000000 278.19 -273.05 0.00
-0.00185613 0.00432524 0.00000000 -273.05 636.26 0.00
0.00000000 0.00000000 -0.00037426 0.00 0.00 -55.06
negative rho (up, down): 1.850E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 324.71
0.00224103 -0.00171632 0.00000000 329.67 -252.48 0.00
-0.00171632 0.00451774 0.00000000 -252.48 664.58 0.00
0.00000000 0.00000000 -0.00013675 0.00 0.00 -20.12
Writing all to output data dir tmp/bn.save/ :
Writing all to output data dir ./bn.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.13s CPU 0.15s WALL ( 1 calls)
electrons : 2.53s CPU 2.81s WALL ( 1 calls)
forces : 0.08s CPU 0.09s WALL ( 1 calls)
stress : 0.23s CPU 0.24s WALL ( 1 calls)
init_run : 0.12s CPU 0.15s WALL ( 1 calls)
electrons : 2.04s CPU 2.16s WALL ( 1 calls)
forces : 0.08s CPU 0.08s WALL ( 1 calls)
stress : 0.18s CPU 0.19s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.06s CPU 0.07s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 1.50s CPU 1.73s WALL ( 13 calls)
sum_band : 0.80s CPU 0.84s WALL ( 13 calls)
c_bands : 0.96s CPU 1.04s WALL ( 13 calls)
sum_band : 0.79s CPU 0.82s WALL ( 13 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 14 calls)
newd : 0.19s CPU 0.20s WALL ( 14 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 13 calls)
newd : 0.25s CPU 0.25s WALL ( 14 calls)
mix_rho : 0.02s CPU 0.03s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.02s WALL ( 512 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 512 calls)
cegterg : 1.43s CPU 1.64s WALL ( 208 calls)
init_us_2 : 0.01s CPU 0.01s WALL ( 288 calls)
cegterg : 0.91s CPU 0.98s WALL ( 117 calls)
Called by *egterg:
cdiaghg : 0.16s CPU 0.18s WALL ( 887 calls)
h_psi : 1.20s CPU 1.38s WALL ( 903 calls)
s_psi : 0.02s CPU 0.03s WALL ( 983 calls)
g_psi : 0.00s CPU 0.00s WALL ( 679 calls)
cdiaghg : 0.10s CPU 0.11s WALL ( 514 calls)
h_psi : 0.75s CPU 0.82s WALL ( 523 calls)
s_psi : 0.02s CPU 0.02s WALL ( 568 calls)
g_psi : 0.00s CPU 0.00s WALL ( 397 calls)
Called by h_psi:
h_psi:calbec : 0.03s CPU 0.03s WALL ( 903 calls)
vloc_psi : 1.12s CPU 1.28s WALL ( 903 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 903 calls)
vhpsi : 0.02s CPU 0.03s WALL ( 903 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 523 calls)
vloc_psi : 0.70s CPU 0.76s WALL ( 523 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 523 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 523 calls)
General routines
calbec : 0.04s CPU 0.05s WALL ( 1271 calls)
fft : 0.02s CPU 0.03s WALL ( 294 calls)
calbec : 0.03s CPU 0.03s WALL ( 730 calls)
fft : 0.04s CPU 0.06s WALL ( 294 calls)
ffts : 0.00s CPU 0.00s WALL ( 108 calls)
fftw : 1.04s CPU 1.19s WALL ( 42272 calls)
fftw : 0.60s CPU 0.66s WALL ( 23844 calls)
interpolate : 0.01s CPU 0.01s WALL ( 56 calls)
Parallel routines
Hubbard U routines
vhpsi : 0.02s CPU 0.03s WALL ( 903 calls)
force_hub : 0.05s CPU 0.05s WALL ( 1 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 523 calls)
force_hub : 0.03s CPU 0.03s WALL ( 1 calls)
0.00s GPU ( 1 calls)
stres_hub : 0.15s CPU 0.15s WALL ( 1 calls)
stres_hub : 0.10s CPU 0.11s WALL ( 1 calls)
0.00s GPU ( 1 calls)
PWSCF : 3.08s CPU 3.43s WALL
PWSCF : 2.54s CPU 2.71s WALL
This run was terminated on: 18:56:35 23Nov2023
This run was terminated on: 20: 2:30 6Jan2024
=------------------------------------------------------------------------------=
JOB DONE.

555
test-suite/hp_soc_U_us_magn/benchmark.out.git.inp=bn.scf.in.args=2
View File

@ -1,5 +1,5 @@
Program PWSCF v.7.2 starts on 23Nov2023 at 18:56:47
Program PWSCF v.7.3 starts on 6Jan2024 at 20: 2:33
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -13,7 +13,7 @@
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
44662 MiB available memory on the printing compute node when the environment starts
57816 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
@ -32,7 +32,7 @@
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 463 187 61 34703 8849 1637
Sum 547 211 73 43903 11075 2085
Using Slab Decomposition
@ -45,8 +45,8 @@
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 300.0000 Ry
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 350.0000 Ry
scf convergence threshold = 1.0E-13
mixing beta = 0.5000
number of iterations used = 8 plain mixing
@ -75,10 +75,10 @@
PseudoPot. # 1 for N read from file:
/home/lbinci/Quantum-Espresso/developer/RELEASE/developer-q-e/test-suite/..//pseudo/N.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 75003fbf66ca97c5404eff60e7109dc4
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/N.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: f3cfb2df669dd4dd70d9c7721d537e2e
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using 'atomic' code by A. Dal Corso v.7.1
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1085 points, 6 beta functions with:
l(1) = 0
l(2) = 0
@ -90,10 +90,10 @@
PseudoPot. # 2 for B read from file:
/home/lbinci/Quantum-Espresso/developer/RELEASE/developer-q-e/test-suite/..//pseudo/B.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ddb1801df5e40a3a7a3e77f528e69fc4
/home/lbinci/Quantum-Espresso/debug/developer-q-e/test-suite/..//pseudo/B.rel-pz-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d39aee9d98565c3fdc7020719cfebfd4
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using 'atomic' code by A. Dal Corso v.7.1
Generated using 'atomic' code by A. Dal Corso v.7.2
Using radial grid of 1059 points, 6 beta functions with:
l(1) = 0
l(2) = 0
@ -118,34 +118,27 @@
1 N tau( 1) = ( 0.1543376 -0.2500000 0.0000000 )
2 B tau( 2) = ( -0.1443376 0.2500000 0.0000000 )
number of k points= 16 Gaussian smearing, width (Ry)= 0.0100
number of k points= 9 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000
k( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000
k( 5) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0625000
k( 6) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0625000
k( 7) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000
k( 8) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0625000
k( 9) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0625000
k( 10) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0625000
k( 11) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0625000
k( 12) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0625000
k( 13) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0625000
k( 14) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0625000
k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 16) = ( -0.2500000 -0.4330127 0.0000000), wk = 0.0625000
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 0.1111111
k( 3) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1111111
k( 4) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.1111111
k( 5) = ( -0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 6) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1111111
k( 7) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 8) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 9) = ( -0.3333333 0.5773503 0.0000000), wk = 0.1111111
Dense grid: 34703 G-vectors FFT dimensions: ( 27, 27, 120)
Dense grid: 43903 G-vectors FFT dimensions: ( 30, 30, 125)
Smooth grid: 8849 G-vectors FFT dimensions: ( 18, 18, 72)
Smooth grid: 11075 G-vectors FFT dimensions: ( 18, 18, 80)
Estimated max dynamical RAM per process > 77.78 MB
Estimated max dynamical RAM per process > 98.40 MB
Estimated total dynamical RAM > 384.99 MB
Estimated total dynamical RAM > 487.10 MB
Check: negative core charge= -0.000002
Check: negative core charge= -0.000003
Generating pointlists ...
new r_m : 0.1723 (alat units) 0.8171 (a.u.) for type 1
new r_m : 0.1723 (alat units) 0.8171 (a.u.) for type 2
@ -154,7 +147,7 @@
starting charge 7.9998, renormalised to 8.0000
negative rho (up, down): 3.719E-05 1.352E-02
negative rho (up, down): 3.740E-05 3.673E-02
STARTING HUBBARD OCCUPATIONS:
@ -183,19 +176,19 @@
==============================================================================
atom number 1 relative position : 0.1543 -0.2500 0.0000
charge : 1.402752 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.646175
magnetization/charge: 0.000000 0.000000 0.460648
polar coord.: r, theta, phi [deg] : 0.646175 0.000000 360.000000
charge : 1.400909 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.645386
magnetization/charge: 0.000000 0.000000 0.460691
polar coord.: r, theta, phi [deg] : 0.645386 0.000000 360.000000
==============================================================================
==============================================================================
atom number 2 relative position : -0.1443 0.2500 0.0000
charge : 0.359072 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.065068
magnetization/charge: 0.000000 0.000000 0.181210
polar coord.: r, theta, phi [deg] : 0.065068 0.000000 360.000000
charge : 0.358536 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 0.065061
magnetization/charge: 0.000000 0.000000 0.181464
polar coord.: r, theta, phi [deg] : 0.065061 0.000000 360.000000
==============================================================================
@ -207,206 +200,206 @@
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.50
iteration # 1 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.6
ethr = 1.00E-02, avg # of iterations = 6.8
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.42106 2.14531 4.56637
Tr[ns( 1)] (up, down, total) = 2.42688 2.15458 4.58145
eigenvalues:
0.688 0.708 0.750 0.806 0.806 0.809
0.683 0.721 0.750 0.805 0.806 0.816
eigenvectors (columns):
0.000 0.002 -0.002 0.182 -0.000 -0.000
-0.002 0.000 0.000 -0.000 0.588 -0.412
0.000 -0.000 0.000 -0.000 -0.559 -0.401
0.996 0.000 -0.000 -0.000 0.002 -0.002
-0.000 0.888 -0.459 -0.001 -0.000 0.000
0.000 0.459 0.888 0.003 0.000 0.000
0.000 -0.002 -0.002 -0.133 0.000 -0.000
0.002 0.000 0.000 0.000 0.294 -0.643
-0.000 -0.000 -0.000 -0.000 -0.431 -0.453
-1.000 -0.000 -0.000 -0.000 0.002 -0.002
0.000 -0.899 -0.437 0.001 -0.000 -0.000
0.000 -0.437 0.899 -0.004 0.000 -0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.806 0.000 0.000 0.000 0.000 0.000
0.000 0.807 0.002 0.000 0.000 0.000
0.000 0.002 0.808 0.000 0.000 0.000
0.000 0.000 0.000 0.688 0.000 0.000
0.000 0.000 0.000 0.000 0.717 0.017
0.000 0.000 0.000 0.000 0.017 0.741
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 0.275749
0.805 0.000 0.000 0.000 0.000 0.000
0.000 0.813 0.005 0.000 0.000 0.000
0.000 0.005 0.810 0.000 0.000 0.000
0.000 0.000 0.000 0.683 0.000 0.000
0.000 0.000 0.000 0.000 0.726 0.012
0.000 0.000 0.000 0.000 0.012 0.745
Atomic magnetic moment mx, my, mz = 0.000000 0.000000 0.272301
Number of occupied Hubbard levels = 4.5664
Number of occupied Hubbard levels = 4.5815
negative rho (up, down): 2.017E-04 1.565E-02
negative rho (up, down): 7.555E-05 4.501E-02
total cpu time spent up to now is 0.8 secs
total cpu time spent up to now is 1.0 secs
total energy = -26.23101564 Ry
estimated scf accuracy < 0.84967598 Ry
total energy = -26.23793849 Ry
estimated scf accuracy < 0.88096563 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.59 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.50
iteration # 2 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
ethr = 1.00E-02, avg # of iterations = 2.2
negative rho (up, down): 3.688E-04 1.129E-02
negative rho (up, down): 1.013E-04 3.266E-02
total cpu time spent up to now is 1.0 secs
total cpu time spent up to now is 1.2 secs
total energy = -26.37787377 Ry
estimated scf accuracy < 0.06297858 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.30 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 7.87E-04, avg # of iterations = 5.1
negative rho (up, down): 2.076E-03 2.836E-02
total cpu time spent up to now is 1.3 secs
total energy = -26.39229752 Ry
estimated scf accuracy < 0.01098485 Ry
total energy = -26.39302255 Ry
estimated scf accuracy < 0.06461296 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.30 Bohr mag/cell
iteration # 3 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 8.08E-04, avg # of iterations = 3.4
negative rho (up, down): 1.172E-03 2.178E-02
total cpu time spent up to now is 1.5 secs
total energy = -26.40750712 Ry
estimated scf accuracy < 0.01107399 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.20 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.50
iteration # 4 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.37E-04, avg # of iterations = 4.3
ethr = 1.38E-04, avg # of iterations = 3.0
negative rho (up, down): 4.396E-03 4.256E-02
negative rho (up, down): 2.735E-03 3.387E-02
total cpu time spent up to now is 1.6 secs
total cpu time spent up to now is 1.7 secs
total energy = -26.39505271 Ry
estimated scf accuracy < 0.00147857 Ry
total energy = -26.41027307 Ry
estimated scf accuracy < 0.00147441 Ry
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.11 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.50
iteration # 5 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.85E-05, avg # of iterations = 3.1
ethr = 1.84E-05, avg # of iterations = 2.9
negative rho (up, down): 3.694E-03 4.359E-02
total cpu time spent up to now is 1.8 secs
total energy = -26.39550266 Ry
estimated scf accuracy < 0.00008591 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.07E-06, avg # of iterations = 4.1
negative rho (up, down): 3.018E-03 5.463E-02
negative rho (up, down): 2.383E-03 3.996E-02
total cpu time spent up to now is 2.0 secs
total energy = -26.39550949 Ry
estimated scf accuracy < 0.00001794 Ry
total energy = -26.41077492 Ry
estimated scf accuracy < 0.00008179 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 6 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.02E-06, avg # of iterations = 7.6
negative rho (up, down): 1.977E-03 7.783E-02
total cpu time spent up to now is 2.3 secs
total energy = -26.41080985 Ry
estimated scf accuracy < 0.00001679 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.50
iteration # 7 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.24E-07, avg # of iterations = 3.6
ethr = 2.10E-07, avg # of iterations = 3.2
negative rho (up, down): 2.896E-03 3.301E-02
negative rho (up, down): 1.891E-03 6.988E-02
total cpu time spent up to now is 2.2 secs
total cpu time spent up to now is 2.6 secs
total energy = -26.39551344 Ry
estimated scf accuracy < 0.00000127 Ry
total energy = -26.41081621 Ry
estimated scf accuracy < 0.00000096 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.50
iteration # 8 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 2.1
ethr = 1.20E-08, avg # of iterations = 2.1
negative rho (up, down): 2.855E-03 1.765E-02
negative rho (up, down): 1.861E-03 5.184E-02
total cpu time spent up to now is 2.5 secs
total cpu time spent up to now is 2.9 secs
total energy = -26.39551156 Ry
total energy = -26.41081456 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
total magnetization = -0.00 0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.50
iteration # 9 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.18E-10, avg # of iterations = 2.6
ethr = 3.51E-10, avg # of iterations = 2.4
negative rho (up, down): 2.845E-03 9.408E-03
negative rho (up, down): 1.854E-03 2.812E-02
total cpu time spent up to now is 2.7 secs
total cpu time spent up to now is 3.1 secs
total energy = -26.39551118 Ry
estimated scf accuracy < 4.0E-09 Ry
total energy = -26.41081411 Ry
estimated scf accuracy < 4.7E-09 Ry
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.50
iteration # 10 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.96E-11, avg # of iterations = 2.1
ethr = 5.86E-11, avg # of iterations = 2.1
negative rho (up, down): 2.841E-03 4.584E-03
negative rho (up, down): 1.851E-03 1.538E-02
total cpu time spent up to now is 2.9 secs
total cpu time spent up to now is 3.4 secs
total energy = -26.39551113 Ry
estimated scf accuracy < 4.5E-11 Ry
total magnetization = 0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.61E-13, avg # of iterations = 2.9
negative rho (up, down): 2.840E-03 2.298E-03
total cpu time spent up to now is 3.1 secs
total energy = -26.39551114 Ry
estimated scf accuracy < 1.6E-11 Ry
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.02E-13, avg # of iterations = 2.4
negative rho (up, down): 2.839E-03 9.374E-04
total cpu time spent up to now is 3.3 secs
total energy = -26.39551115 Ry
estimated scf accuracy < 4.1E-13 Ry
total energy = -26.41081384 Ry
estimated scf accuracy < 3.3E-11 Ry
total magnetization = -0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.50
iteration # 11 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.7
ethr = 4.13E-13, avg # of iterations = 3.1
negative rho (up, down): 2.839E-03 0.000E+00
negative rho (up, down): 1.851E-03 7.733E-03
total cpu time spent up to now is 3.6 secs
total energy = -26.41081396 Ry
estimated scf accuracy < 1.8E-11 Ry
total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.19E-13, avg # of iterations = 2.3
negative rho (up, down): 1.850E-03 3.573E-03
total cpu time spent up to now is 3.9 secs
total energy = -26.41081393 Ry
estimated scf accuracy < 8.3E-13 Ry
total magnetization = -0.00 -0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 13 ecut= 35.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
negative rho (up, down): 1.850E-03 0.000E+00
==============================================================================
atom number 1 relative position : 0.1543 -0.2500 0.0000
charge : 1.572208 (integrated on a sphere of radius 0.172)
charge : 1.583962 (integrated on a sphere of radius 0.172)
magnetization : -0.000000 -0.000000 0.000000
magnetization/charge: -0.000000 -0.000000 0.000000
polar coord.: r, theta, phi [deg] : 0.000000 0.000000 360.000000
@ -415,216 +408,180 @@
==============================================================================
atom number 2 relative position : -0.1443 0.2500 0.0000
charge : 0.427991 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 -0.000000 -0.000000
magnetization/charge: 0.000000 -0.000000 -0.000000
charge : 0.430617 (integrated on a sphere of radius 0.172)
magnetization : 0.000000 0.000000 -0.000000
magnetization/charge: 0.000000 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000000 180.000000 360.000000
==============================================================================
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 4.1 secs
End of self-consistent calculation
================= HUBBARD OCCUPATIONS ================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 2.14648 2.14648 4.29296
Tr[ns( 1)] (up, down, total) = 2.14903 2.14903 4.29805
eigenvalues:
0.693 0.693 0.724 0.724 0.730 0.730
0.682 0.682 0.727 0.727 0.740 0.740
eigenvectors (columns):
-0.000 -0.058 -0.007 -0.000 0.000 -0.000
-0.007 0.000 0.000 0.933 -0.000 0.055
0.001 -0.000 -0.000 0.075 0.000 -0.269
0.969 -0.000 0.000 0.007 -0.000 0.006
-0.000 -0.001 0.855 -0.000 -0.066 -0.000
0.000 -0.006 0.076 0.000 0.997 0.000
0.000 -0.067 0.003 0.000 0.004 0.000
-0.005 -0.000 0.000 -0.456 0.000 -0.566
0.000 0.000 -0.000 0.538 0.000 -0.481
0.999 0.000 0.000 -0.005 0.000 -0.005
0.000 -0.001 -0.659 -0.000 -0.751 -0.000
-0.000 0.005 0.752 0.000 -0.659 -0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.693 0.000 0.000 0.000 0.000 0.000
0.000 0.724 0.000 0.000 0.000 0.000
0.000 0.000 0.730 0.000 0.000 0.000
0.000 0.000 0.000 0.693 0.000 0.000
0.000 0.000 0.000 0.000 0.724 0.000
0.000 0.000 0.000 0.000 0.000 0.730
0.682 0.000 0.000 0.000 0.000 0.000
0.000 0.735 0.006 0.000 0.000 0.000
0.000 0.006 0.733 0.000 0.000 0.000
0.000 0.000 0.000 0.682 0.000 0.000
0.000 0.000 0.000 0.000 0.735 0.006
0.000 0.000 0.000 0.000 0.006 0.733
Atomic magnetic moment mx, my, mz = -0.000000 0.000000 0.000000
Number of occupied Hubbard levels = 4.2930
Number of occupied Hubbard levels = 4.2981
k = 0.0000 0.0000 0.0000 ( 1049 PWs) bands (ev):
k = 0.0000 0.0000 0.0000 ( 1425 PWs) bands (ev):
-19.8958 -19.8958 -9.2573 -9.2573 -8.5692 -8.5692 -1.9867 -1.9867
1.8060 1.8060 3.2412 3.2412 3.8439 3.8439 7.6249 7.6249
-19.8589 -19.8589 -9.2995 -9.2995 -8.5746 -8.5746 -2.0358 -2.0358
1.8814 1.8814 3.3024 3.3024 4.0722 4.0722 7.7749 7.7749
k = 0.0000 0.2887 0.0000 ( 1103 PWs) bands (ev):
k = 0.0000 0.3849 0.0000 ( 1394 PWs) bands (ev):
-19.0931 -19.0929 -10.0903 -10.0893 -7.0329 -7.0329 -3.0032 -3.0015
3.7054 3.7056 4.7467 4.7467 5.1282 5.1290 5.9179 5.9187
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.0000-0.5774 0.0000 ( 1124 PWs) bands (ev):
k = 0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-17.9688 -17.9688 -11.3937 -11.3937 -4.3265 -4.3265 -3.6291 -3.6291
1.7198 1.7198 2.6507 2.6507 8.6851 8.6851 9.8475 9.8475
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k = 0.2500 0.4330 0.0000 ( 1106 PWs) bands (ev):
k = 0.0000-0.3849 0.0000 ( 1394 PWs) bands (ev):
-17.4487 -17.4482 -10.8648 -10.8626 -7.8999 -7.8980 -5.3400 -5.3400
5.2748 5.2748 6.7440 6.7464 8.0589 8.0595 8.6136 8.6136
-18.5436 -18.5434 -10.6499 -10.6490 -5.9558 -5.9558 -3.3727 -3.3713
3.6572 3.6582 4.0868 4.0868 5.4304 5.4311 7.2772 7.2772
k = 0.0000-0.2887 0.0000 ( 1103 PWs) bands (ev):
k =-0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-19.0931 -19.0929 -10.0903 -10.0893 -7.0329 -7.0329 -3.0032 -3.0015
3.7054 3.7056 4.7467 4.7467 5.1282 5.1290 5.9179 5.9187
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4368 7.2839 7.5450
k =-0.2500 0.1443 0.0000 ( 1103 PWs) bands (ev):
k = 0.3333 0.1925 0.0000 ( 1394 PWs) bands (ev):
-19.0870 -19.0867 -10.0914 -10.0899 -7.0392 -7.0392 -2.9103 -2.9079
3.6656 3.6659 4.7550 4.7550 4.8474 4.8477 5.9208 5.9215
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0116 7.0117 8.5339 8.5347
k = 0.2500 0.1443 0.0000 ( 1103 PWs) bands (ev):
k =-0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.7013 -18.7008 -9.9095 -9.9057 -7.4193 -7.4193 -6.3269 -6.3224
3.7068 3.7070 4.9192 4.9192 5.6895 5.6897 8.2965 8.2969
-17.8286 -17.8279 -10.2552 -10.2493 -8.2448 -8.2387 -6.7194 -6.7194
5.0925 5.0930 6.0014 6.0014 7.0116 7.0117 8.5339 8.5347
k =-0.2500-0.1443 0.0000 ( 1103 PWs) bands (ev):
k = 0.3333-0.1925 0.0000 ( 1394 PWs) bands (ev):
-18.7013 -18.7008 -9.9095 -9.9057 -7.4193 -7.4193 -6.3269 -6.3224
3.7068 3.7070 4.9192 4.9192 5.6895 5.6897 8.2965 8.2969
-18.5327 -18.5325 -10.6540 -10.6528 -5.9693 -5.9693 -3.2375 -3.2355
3.2709 3.2715 4.1319 4.1319 5.4363 5.4368 7.2839 7.5455
k = 0.2500-0.1443 0.0000 ( 1103 PWs) bands (ev):
k =-0.3333 0.5774 0.0000 ( 1380 PWs) bands (ev):
-19.0870 -19.0867 -10.0914 -10.0899 -7.0392 -7.0392 -2.9103 -2.9079
3.6656 3.6659 4.7550 4.7550 4.8474 4.8477 5.9208 5.9215
-17.2074 -17.2074 -10.4257 -10.4254 -8.6878 -8.6875 -4.3558 -4.3558
3.5383 3.5383 7.7690 7.7699 9.1584 9.1593 9.5459 9.5459
k = 0.5000-0.2887 0.0000 ( 1124 PWs) bands (ev):
the Fermi energy is -1.1408 ev
-17.9512 -17.9512 -11.4025 -11.4025 -4.3613 -4.3613 -3.4531 -3.4531
1.7949 1.7949 2.2079 2.2079 8.7929 8.7929 9.8418 9.8418
k =-0.5000-0.2887 0.0000 ( 1124 PWs) bands (ev):
-16.6641 -16.6641 -10.9855 -10.9855 -9.9602 -9.9602 -5.8926 -5.8926
6.4360 6.4360 6.8967 6.8967 9.7871 9.7871 10.0424 10.0424
k =-0.2500 0.4330 0.0000 ( 1106 PWs) bands (ev):
-18.0628 -18.0628 -10.4064 -10.4064 -5.9942 -5.9942 -4.4804 -4.4804
2.3488 2.3488 6.1929 6.1939 7.0076 7.0085 9.0871 9.0873
k = 0.2500-0.4330 0.0000 ( 1106 PWs) bands (ev):
-18.0628 -18.0628 -10.4064 -10.4064 -5.9942 -5.9942 -4.4804 -4.4804
2.3488 2.3488 6.1929 6.1939 7.0076 7.0085 9.0871 9.0872
k = 0.5000-0.0000 0.0000 ( 1106 PWs) bands (ev):
-17.4374 -17.4369 -10.8944 -10.8918 -7.8446 -7.8421 -5.3511 -5.3511
5.3548 5.3548 6.5559 6.5587 7.9723 7.9732 8.5602 8.5603
k =-0.5000 0.0000 0.0000 ( 1106 PWs) bands (ev):
-17.4374 -17.4369 -10.8944 -10.8918 -7.8446 -7.8421 -5.3511 -5.3511
5.3548 5.3548 6.5559 6.5587 7.9723 7.9732 8.5602 8.5603
k =-0.2500-0.4330 0.0000 ( 1106 PWs) bands (ev):
-17.4487 -17.4482 -10.8648 -10.8626 -7.8999 -7.8980 -5.3400 -5.3400
5.2748 5.2748 6.7441 6.7464 8.0589 8.0595 8.6136 8.6136
the Fermi energy is -0.8443 ev
! total energy = -26.39551117 Ry
estimated scf accuracy < 3.8E-14 Ry
! total energy = -26.41081395 Ry
estimated scf accuracy < 5.6E-14 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -26.39551117 Ry
internal energy E=F+TS = -26.41081395 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -102.91115813 Ry
hartree contribution = 53.66790566 Ry
xc contribution = -9.04613896 Ry
one-electron contribution = -102.94542876 Ry
hartree contribution = 53.69543681 Ry
xc contribution = -9.05437964 Ry
ewald contribution = 31.80422833 Ry
Hubbard energy = 0.08965193 Ry
Hubbard energy = 0.08932932 Ry
total magnetization = 0.00 0.00 -0.00 Bohr mag/cell
total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 13 iterations
negative rho (up, down): 2.839E-03 0.000E+00
negative rho (up, down): 1.850E-03 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.63554702 1.15734577 0.00000000
atom 2 type 2 force = 0.63554702 -1.15734577 0.00000000
atom 1 type 1 force = -0.63004890 1.14664216 0.00000000
atom 2 type 2 force = 0.63004890 -1.14664216 0.00000000
Total force = 1.867281 Total SCF correction = 0.000000
Total force = 1.850270 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
negative rho (up, down): 2.839E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 286.47
0.00189112 -0.00185613 0.00000000 278.19 -273.05 0.00
-0.00185613 0.00432524 0.00000000 -273.05 636.26 0.00
0.00000000 0.00000000 -0.00037426 0.00 0.00 -55.06
negative rho (up, down): 1.850E-03 0.000E+00
total stress (Ry/bohr**3) (kbar) P= 324.71
0.00224103 -0.00171632 0.00000000 329.67 -252.48 0.00
-0.00171632 0.00451774 0.00000000 -252.48 664.58 0.00
0.00000000 0.00000000 -0.00013675 0.00 0.00 -20.12
Writing all to output data dir tmp/bn.save/ :
Writing all to output data dir ./bn.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.42s CPU 0.48s WALL ( 1 calls)
electrons : 2.80s CPU 2.90s WALL ( 1 calls)
forces : 0.09s CPU 0.09s WALL ( 1 calls)
stress : 0.22s CPU 0.22s WALL ( 1 calls)
init_run : 0.49s CPU 0.54s WALL ( 1 calls)
electrons : 3.41s CPU 3.47s WALL ( 1 calls)
forces : 0.11s CPU 0.11s WALL ( 1 calls)
stress : 0.28s CPU 0.28s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
potinit : 0.05s CPU 0.08s WALL ( 1 calls)
hinit0 : 0.31s CPU 0.33s WALL ( 1 calls)
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
potinit : 0.08s CPU 0.10s WALL ( 1 calls)
hinit0 : 0.35s CPU 0.35s WALL ( 1 calls)
Called by electrons:
c_bands : 1.28s CPU 1.33s WALL ( 13 calls)
sum_band : 0.91s CPU 0.94s WALL ( 13 calls)
v_of_rho : 0.15s CPU 0.15s WALL ( 14 calls)
newd : 0.23s CPU 0.24s WALL ( 14 calls)
mix_rho : 0.12s CPU 0.12s WALL ( 13 calls)
c_bands : 1.49s CPU 1.51s WALL ( 13 calls)
sum_band : 1.14s CPU 1.16s WALL ( 13 calls)
v_of_rho : 0.19s CPU 0.19s WALL ( 14 calls)
newd : 0.28s CPU 0.29s WALL ( 14 calls)
mix_rho : 0.15s CPU 0.16s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 64 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 64 calls)
cegterg : 1.18s CPU 1.19s WALL ( 26 calls)
init_us_2 : 0.02s CPU 0.02s WALL ( 64 calls)
cegterg : 1.39s CPU 1.40s WALL ( 26 calls)
Called by *egterg:
cdiaghg : 0.03s CPU 0.03s WALL ( 121 calls)
h_psi : 1.06s CPU 1.07s WALL ( 123 calls)
s_psi : 0.02s CPU 0.02s WALL ( 133 calls)
g_psi : 0.00s CPU 0.00s WALL ( 95 calls)
cdiaghg : 0.03s CPU 0.03s WALL ( 125 calls)
h_psi : 1.26s CPU 1.27s WALL ( 127 calls)
s_psi : 0.03s CPU 0.03s WALL ( 137 calls)
g_psi : 0.00s CPU 0.00s WALL ( 99 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 123 calls)
vloc_psi : 0.99s CPU 1.00s WALL ( 123 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 123 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 123 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 127 calls)
vloc_psi : 1.18s CPU 1.19s WALL ( 127 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 127 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 127 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 169 calls)
fft : 0.13s CPU 0.15s WALL ( 294 calls)
calbec : 0.03s CPU 0.03s WALL ( 173 calls)
fft : 0.20s CPU 0.20s WALL ( 294 calls)
ffts : 0.01s CPU 0.01s WALL ( 108 calls)
fftw : 0.57s CPU 0.58s WALL ( 5396 calls)
interpolate : 0.04s CPU 0.04s WALL ( 56 calls)
fftw : 0.63s CPU 0.63s WALL ( 5444 calls)
interpolate : 0.06s CPU 0.06s WALL ( 56 calls)
Parallel routines
Hubbard U routines
vhpsi : 0.02s CPU 0.02s WALL ( 123 calls)
force_hub : 0.04s CPU 0.04s WALL ( 1 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 127 calls)
force_hub : 0.05s CPU 0.05s WALL ( 1 calls)
0.00s GPU ( 1 calls)
stres_hub : 0.13s CPU 0.13s WALL ( 1 calls)
stres_hub : 0.16s CPU 0.16s WALL ( 1 calls)
0.00s GPU ( 1 calls)
PWSCF : 3.63s CPU 3.81s WALL
PWSCF : 4.38s CPU 4.52s WALL
This run was terminated on: 18:56:51 23Nov2023
This run was terminated on: 20: 2:37 6Jan2024
=------------------------------------------------------------------------------=
JOB DONE.

2
test-suite/hp_soc_U_us_magn/bn.hp.in
View File

@ -1,6 +1,6 @@
&inputhp
prefix = 'bn',
nq1 = 1
nq1 = 2
nq2 = 1
nq3 = 1
conv_thr_chi = 1.d-7,

6
test-suite/hp_soc_U_us_magn/bn.scf.in
View File

@ -10,8 +10,8 @@
celldm(3) = 4.3,
nat = 2
ntyp = 2
ecutwfc = 30
ecutrho = 300.0
ecutwfc = 35
ecutrho = 350.0
occupations = 'smearing'
smearing = 'gauss'
degauss = 0.01
@ -32,6 +32,6 @@
N 0.010000000 -0.288675135 0.000000000
B 0.000000000 0.288675135 0.000000000
K_POINTS automatic
4 4 1 0 0 0
3 3 1 0 0 0
HUBBARD ortho-atomic
U N-2p 2.0