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Program PWSCF v.6.5 starts on 21Apr2020 at 15:11:59
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from lda+U_kind1_collin.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Message from routine volume:
axis vectors are left-handed
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1061 539 163 17255 6111 1081
bravais-lattice index = 0
lattice parameter (alat) = 8.1900 a.u.
unit-cell volume = 274.6766 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 28.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 0.500000 1.000000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 1.000000 0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.500000 -0.500000 1.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( 1.500000 -0.500000 -0.500000 )
PseudoPot. # 1 for O read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/test-suite/..//pseudo/O.pz-rrkjus.UPF
MD5 check sum: b574877712b4ae31214c077877edcb7d
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Fe read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Fe read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v6/q-e/test-suite/..//pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: b5eb2b1fd79b39c9eac5f7a31bc313a7
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O1 6.00 1.00000 O ( 1.00)
Fe1 8.00 1.00000 Fe( 1.00)
Fe2 8.00 1.00000 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
O1 0.000
Fe1 0.500
Fe2 -0.500
Full LDA+U calculation (l_max = 2) with parameters (eV):
U( 2) = 4.3000 J( 2) = 0.0000 B( 2) = 0.0000
U( 3) = 4.3000 J( 3) = 0.0000 B( 3) = 0.0000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 )
3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 )
number of k points= 4 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 84.00 MB
Check: negative core charge= -0.000003
Generating pointlists ...
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3
Initial potential from superposition of free atoms
starting charge 27.99905, renormalised to 28.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.3000 J( 2) = 0.0000 B( 2) = 0.0000
U( 3) = 4.3000 J( 3) = 0.0000 B( 3) = 0.0000
atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atomic mag. moment = 4.00000
atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000
spin 1
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
spin 2
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atomic mag. moment = -4.00000
N of occupied +U levels = 12.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs are 20 randomized atomic wfcs
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.3000 J( 2) = 0.0000 B( 2) = 0.0000
U( 3) = 4.3000 J( 3) = 0.0000 B( 3) = 0.0000
atom 3 Tr[ns(na)] (up, down, total) = 5.00227 1.12150 6.12377
spin 1
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.261 0.384 0.263 0.092 0.000
0.029 0.208 0.326 0.104 0.333
0.230 0.006 0.000 0.430 0.333
0.384 0.261 0.092 0.263 0.000
0.096 0.141 0.319 0.111 0.333
occupations:
0.999 0.001 0.001 0.000 0.002
0.001 1.001 0.001 0.002 -0.001
0.001 0.001 1.001 -0.002 -0.001
0.000 0.002 -0.002 0.999 -0.000
0.002 -0.001 -0.001 -0.000 1.001
spin 2
eigenvalues:
0.155 0.155 0.257 0.277 0.277
eigenvectors:
0.003 0.989 0.000 0.007 0.001
0.004 0.002 0.333 0.040 0.622
0.004 0.001 0.333 0.340 0.322
0.989 0.003 0.000 0.001 0.007
0.000 0.005 0.333 0.612 0.049
occupations:
0.156 -0.004 -0.004 0.000 -0.009
-0.004 0.270 -0.006 -0.008 0.006
-0.004 -0.006 0.270 0.008 0.006
0.000 -0.008 0.008 0.156 -0.000
-0.009 0.006 0.006 -0.000 0.270
atomic mag. moment = 3.88077
atom 4 Tr[ns(na)] (up, down, total) = 1.12068 5.00232 6.12299
spin 1
eigenvalues:
0.155 0.155 0.257 0.276 0.276
eigenvectors:
0.038 0.955 0.000 0.007 0.001
0.003 0.002 0.333 0.013 0.648
0.005 0.001 0.333 0.409 0.252
0.955 0.038 0.000 0.001 0.007
0.000 0.005 0.333 0.570 0.092
occupations:
0.156 -0.004 -0.004 0.000 -0.009
-0.004 0.269 -0.006 -0.007 0.006
-0.004 -0.006 0.269 0.007 0.006
0.000 -0.007 0.007 0.156 -0.000
-0.009 0.006 0.006 -0.000 0.269
spin 2
eigenvalues:
0.997 0.997 1.003 1.003 1.003
eigenvectors:
0.258 0.383 0.253 0.105 0.000
0.030 0.209 0.338 0.089 0.333
0.233 0.006 0.001 0.426 0.333
0.383 0.258 0.105 0.253 0.000
0.096 0.143 0.302 0.125 0.333
occupations:
0.999 0.001 0.001 0.000 0.002
0.001 1.001 0.001 0.002 -0.001
0.001 0.001 1.001 -0.002 -0.001
0.000 0.002 -0.002 0.999 -0.000
0.002 -0.001 -0.001 -0.000 1.001
atomic mag. moment = -3.88164
N of occupied +U levels = 12.246765
--- exit write_ns ---
total cpu time spent up to now is 2.3 secs
total energy = -173.87219183 Ry
estimated scf accuracy < 2.39510753 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 8.53 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.55E-03, avg # of iterations = 2.2
total cpu time spent up to now is 3.0 secs
total energy = -174.41279158 Ry
estimated scf accuracy < 0.16290092 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 7.23 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.82E-04, avg # of iterations = 3.1
total cpu time spent up to now is 3.6 secs
total energy = -174.44830403 Ry
estimated scf accuracy < 0.04347288 Ry
total magnetization = -0.05 Bohr mag/cell
absolute magnetization = 7.36 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.55E-04, avg # of iterations = 1.9
total cpu time spent up to now is 4.3 secs
total energy = -174.44902691 Ry
estimated scf accuracy < 0.16716321 Ry
total magnetization = 0.60 Bohr mag/cell
absolute magnetization = 7.33 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.55E-04, avg # of iterations = 1.1
total cpu time spent up to now is 4.9 secs
total energy = -174.45792671 Ry
estimated scf accuracy < 0.00839491 Ry
total magnetization = -0.07 Bohr mag/cell
absolute magnetization = 7.33 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.00E-05, avg # of iterations = 1.6
total cpu time spent up to now is 5.5 secs
total energy = -174.46200417 Ry
estimated scf accuracy < 0.00575726 Ry
total magnetization = -0.01 Bohr mag/cell
absolute magnetization = 7.32 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.06E-05, avg # of iterations = 1.2
total cpu time spent up to now is 6.1 secs
total energy = -174.46881704 Ry
estimated scf accuracy < 0.00228050 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 7.29 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.14E-06, avg # of iterations = 2.0
total cpu time spent up to now is 6.8 secs
total energy = -174.46947659 Ry
estimated scf accuracy < 0.00067837 Ry
total magnetization = 0.02 Bohr mag/cell
absolute magnetization = 7.26 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.42E-06, avg # of iterations = 2.1
total cpu time spent up to now is 7.4 secs
total energy = -174.46864901 Ry
estimated scf accuracy < 0.00113067 Ry
total magnetization = -0.02 Bohr mag/cell
absolute magnetization = 7.28 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.42E-06, avg # of iterations = 2.0
total cpu time spent up to now is 8.1 secs
total energy = -174.47133405 Ry
estimated scf accuracy < 0.00066278 Ry
total magnetization = 0.03 Bohr mag/cell
absolute magnetization = 7.24 Bohr mag/cell
iteration # 11 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.37E-06, avg # of iterations = 1.0
total cpu time spent up to now is 8.7 secs
total energy = -174.47148805 Ry
estimated scf accuracy < 0.00022354 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 7.24 Bohr mag/cell
iteration # 12 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.98E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.3 secs
total energy = -174.47153921 Ry
estimated scf accuracy < 0.00005069 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 13 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.81E-07, avg # of iterations = 1.9
total cpu time spent up to now is 9.9 secs
total energy = -174.47155536 Ry
estimated scf accuracy < 0.00000865 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 14 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.09E-08, avg # of iterations = 3.2
total cpu time spent up to now is 10.6 secs
total energy = -174.47155649 Ry
estimated scf accuracy < 0.00000166 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 15 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.94E-09, avg # of iterations = 2.5
total cpu time spent up to now is 11.3 secs
total energy = -174.47156007 Ry
estimated scf accuracy < 0.00000146 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 16 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.23E-09, avg # of iterations = 1.5
total cpu time spent up to now is 11.9 secs
total energy = -174.47156060 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 17 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.49E-10, avg # of iterations = 3.2
total cpu time spent up to now is 12.7 secs
total energy = -174.47156064 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 18 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.31E-10, avg # of iterations = 1.0
total cpu time spent up to now is 13.3 secs
total energy = -174.47156066 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 19 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.31E-10, avg # of iterations = 1.0
total cpu time spent up to now is 13.9 secs
total energy = -174.47156067 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 20 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.31E-10, avg # of iterations = 1.0
total cpu time spent up to now is 14.5 secs
total energy = -174.47156067 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 21 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.08E-11, avg # of iterations = 1.0
total cpu time spent up to now is 15.2 secs
total energy = -174.47156067 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 22 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.04E-11, avg # of iterations = 1.0
total cpu time spent up to now is 15.8 secs
total energy = -174.47156068 Ry
estimated scf accuracy < 9.9E-09 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 23 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.52E-11, avg # of iterations = 1.0
total cpu time spent up to now is 16.4 secs
total energy = -174.47156068 Ry
estimated scf accuracy < 5.7E-09 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 24 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.02E-11, avg # of iterations = 1.0
total cpu time spent up to now is 17.0 secs
total energy = -174.47156068 Ry
estimated scf accuracy < 1.7E-09 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
iteration # 25 ecut= 30.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.03E-12, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 5.8393 magn: 0.0000 constr: 0.0000
atom: 2 charge: 5.8393 magn: 0.0000 constr: 0.0000
atom: 3 charge: 5.6866 magn: 3.3444 constr: 0.0000
atom: 4 charge: 5.6866 magn: -3.3444 constr: 0.0000
total cpu time spent up to now is 17.7 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 2) = 4.3000 J( 2) = 0.0000 B( 2) = 0.0000
U( 3) = 4.3000 J( 3) = 0.0000 B( 3) = 0.0000
atom 3 Tr[ns(na)] (up, down, total) = 4.99112 1.84540 6.83652
spin 1
eigenvalues:
0.993 0.993 1.001 1.001 1.003
eigenvectors:
0.265 0.645 0.073 0.018 0.000
0.013 0.048 0.418 0.189 0.333
0.060 0.000 0.003 0.604 0.333
0.645 0.265 0.018 0.073 0.000
0.018 0.043 0.489 0.117 0.333
occupations:
0.994 0.001 0.001 0.000 0.002
0.001 1.001 0.001 0.002 -0.001
0.001 0.001 1.001 -0.002 -0.001
0.000 0.002 -0.002 0.994 -0.000
0.002 -0.001 -0.001 -0.000 1.001
spin 2
eigenvalues:
0.133 0.262 0.262 0.594 0.594
eigenvectors:
0.000 0.287 0.558 0.107 0.048
0.333 0.103 0.001 0.003 0.561
0.333 0.018 0.086 0.454 0.109
0.000 0.558 0.287 0.048 0.107
0.333 0.035 0.068 0.389 0.175
occupations:
0.314 -0.049 -0.049 0.000 -0.098
-0.049 0.406 -0.137 -0.085 0.137
-0.049 -0.137 0.406 0.085 0.137
0.000 -0.085 0.085 0.314 -0.000
-0.098 0.137 0.137 -0.000 0.406
atomic mag. moment = 3.14572
atom 4 Tr[ns(na)] (up, down, total) = 1.84543 4.99112 6.83655
spin 1
eigenvalues:
0.133 0.262 0.262 0.594 0.594
eigenvectors:
0.000 0.253 0.592 0.092 0.064
0.333 0.103 0.000 0.016 0.547
0.333 0.021 0.082 0.496 0.067
0.000 0.592 0.253 0.064 0.092
0.333 0.031 0.073 0.332 0.231
occupations:
0.314 -0.049 -0.049 0.000 -0.098
-0.049 0.406 -0.137 -0.085 0.137
-0.049 -0.137 0.406 0.085 0.137
0.000 -0.085 0.085 0.314 -0.000
-0.098 0.137 0.137 -0.000 0.406
spin 2
eigenvalues:
0.993 0.993 1.001 1.001 1.003
eigenvectors:
0.247 0.663 0.071 0.019 0.000
0.014 0.046 0.430 0.176 0.333
0.060 0.000 0.001 0.605 0.333
0.663 0.247 0.019 0.071 0.000
0.016 0.044 0.478 0.128 0.333
occupations:
0.994 0.001 0.001 0.000 0.002
0.001 1.001 0.001 0.002 -0.001
0.001 0.001 1.001 -0.002 -0.001
0.000 0.002 -0.002 0.994 -0.000
0.002 -0.001 -0.001 -0.000 1.001
atomic mag. moment = -3.14569
N of occupied +U levels = 13.673068
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7968 -7.5697 1.9775 3.8704 3.8704 5.8116 5.8116 6.4574
7.7599 7.7780 7.7780 8.5010 8.5010 10.5625 10.5625 11.5452
12.6399 13.4453 13.4453 15.3608
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0954 -7.4192 2.6428 3.4862 3.9690 4.1084 5.5720 5.7120
6.2467 6.3343 7.3183 8.6809 9.1433 10.3451 11.4520 12.9806
13.2298 13.3149 17.3244 17.6727
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.9360 -7.5702 1.9088 3.9469 4.0321 4.1616 5.2313 6.3258
6.5887 6.5994 6.8778 8.6430 8.9521 10.5473 11.5328 12.9868
13.5085 13.6748 15.3617 16.6742
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2804 -8.1992 3.1145 3.9947 3.9947 5.2649 5.8597 5.8597
6.9312 6.9312 6.9531 9.4080 9.4080 10.4761 10.4761 12.2841
13.1944 13.1944 14.0571 14.4196
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.7968 -7.5697 1.9775 3.8704 3.8704 5.8116 5.8116 6.4574
7.7599 7.7780 7.7780 8.5010 8.5010 10.5625 10.5625 11.5452
12.6399 13.4453 13.4453 15.3608
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-8.0954 -7.4192 2.6428 3.4862 3.9690 4.1084 5.5720 5.7120
6.2467 6.3343 7.3183 8.6809 9.1433 10.3451 11.4520 12.9806
13.2297 13.3149 17.3244 17.6727
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.9360 -7.5702 1.9088 3.9470 4.0321 4.1616 5.2313 6.3258
6.5887 6.5994 6.8778 8.6430 8.9521 10.5474 11.5329 12.9868
13.5085 13.6748 15.3617 16.6742
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.2804 -8.1992 3.1145 3.9947 3.9947 5.2649 5.8597 5.8597
6.9312 6.9312 6.9531 9.4080 9.4080 10.4761 10.4761 12.2841
13.1944 13.1944 14.0571 14.4196
the Fermi energy is 10.5906 ev
! total energy = -174.47156068 Ry
estimated scf accuracy < 3.2E-10 Ry
smearing contrib. (-TS) = -0.00404034 Ry
internal energy E=F+TS = -174.46752034 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 0.56890421 Ry
hartree contribution = 27.94030294 Ry
xc contribution = -65.78113754 Ry
ewald contribution = -137.50929535 Ry
Hubbard energy = 0.31370538 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 7.25 Bohr mag/cell
convergence has been achieved in 25 iterations
Writing output data file ./pwscf.save/
init_run : 0.98s CPU 1.01s WALL ( 1 calls)
electrons : 14.98s CPU 16.14s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.24s CPU 0.24s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
hinit0 : 0.65s CPU 0.65s WALL ( 1 calls)
Called by electrons:
c_bands : 7.90s CPU 8.02s WALL ( 25 calls)
sum_band : 5.00s CPU 5.51s WALL ( 25 calls)
v_of_rho : 0.54s CPU 0.54s WALL ( 26 calls)
newd : 1.34s CPU 1.86s WALL ( 26 calls)
mix_rho : 0.16s CPU 0.18s WALL ( 25 calls)
Called by c_bands:
init_us_2 : 0.15s CPU 0.16s WALL ( 416 calls)
cegterg : 7.38s CPU 7.53s WALL ( 200 calls)
Called by *egterg:
cdiaghg : 0.21s CPU 0.24s WALL ( 550 calls)
h_psi : 7.08s CPU 7.17s WALL ( 558 calls)
s_psi : 0.07s CPU 0.08s WALL ( 566 calls)
g_psi : 0.01s CPU 0.02s WALL ( 350 calls)
Called by h_psi:
h_psi:calbec : 0.08s CPU 0.08s WALL ( 558 calls)
vloc_psi : 6.88s CPU 6.95s WALL ( 558 calls)
add_vuspsi : 0.08s CPU 0.08s WALL ( 558 calls)
vhpsi : 0.04s CPU 0.05s WALL ( 558 calls)
General routines
calbec : 0.14s CPU 0.15s WALL ( 1524 calls)
fft : 0.24s CPU 0.30s WALL ( 280 calls)
ffts : 0.03s CPU 0.04s WALL ( 102 calls)
fftw : 7.56s CPU 7.58s WALL ( 21470 calls)
interpolate : 0.08s CPU 0.08s WALL ( 52 calls)
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
Parallel routines
Hubbard U routines
new_ns : 0.04s CPU 0.02s WALL ( 25 calls)
new_ns : 0.04s CPU 0.02s WALL ( 25 calls)
vhpsi : 0.04s CPU 0.05s WALL ( 558 calls)
PWSCF : 16.46s CPU 17.68s WALL
This run was terminated on: 15:12:16 21Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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