mirror of https://gitlab.com/QEF/q-e.git
942 lines
31 KiB
Plaintext
942 lines
31 KiB
Plaintext
|
|
Program PWSCF v.6.5Max starts on 28Nov2019 at 18: 4:38
|
|
|
|
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
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
|
|
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
|
|
file N.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
|
|
|
|
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 313 151 55 18979 6695 1327
|
|
|
|
|
|
|
|
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= 4
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 200.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 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:
|
|
../../pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 5f964142c164ed943b244cf6ba502af7
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 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 B read from file:
|
|
../../pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: ceac8b95c476086d1bc41dd68d84a36f
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3MaX
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
N 5.00 14.00674 N ( 1.00)
|
|
B 3.00 10.81000 B ( 1.00)
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 1) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
N 1 1.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
12 Sym. Ops. (no inversion) found ( 8 have fractional translation)
|
|
|
|
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( 1 1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cryst. axis [0,0,1]
|
|
|
|
cryst. s( 3) = ( 0 1 0 ) f =( -0.5000000 )
|
|
( -1 -1 0 ) ( -0.5000000 )
|
|
( 0 0 1 ) ( 0.0000000 )
|
|
|
|
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
|
|
( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
|
|
|
|
cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 )
|
|
( 1 0 0 ) ( -0.5000000 )
|
|
( 0 0 1 ) ( 0.0000000 )
|
|
|
|
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
|
|
( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 5 180 deg rotation - cryst. axis [1,-1,0]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 )
|
|
( -1 0 0 ) ( -0.5000000 )
|
|
( 0 0 -1 ) ( 0.0000000 )
|
|
|
|
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
|
|
( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cryst. axis [2,1,0]
|
|
|
|
cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 )
|
|
( 0 -1 0 ) ( -0.5000000 )
|
|
( 0 0 -1 ) ( 0.0000000 )
|
|
|
|
cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
|
|
( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 8) = ( -1 0 0 )
|
|
( 1 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
|
|
|
|
cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 )
|
|
( 1 0 0 ) ( -0.5000000 )
|
|
( 0 0 -1 ) ( 0.0000000 )
|
|
|
|
cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
|
|
( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
|
|
|
|
cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 )
|
|
( -1 -1 0 ) ( -0.5000000 )
|
|
( 0 0 -1 ) ( 0.0000000 )
|
|
|
|
cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
|
|
( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
|
|
|
|
cryst. s(11) = ( 1 1 0 ) f =( 0.0000000 )
|
|
( 0 -1 0 ) ( -0.5000000 )
|
|
( 0 0 1 ) ( 0.0000000 )
|
|
|
|
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
|
|
( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
|
|
|
|
cryst. s(12) = ( 0 -1 0 ) f =( -0.5000000 )
|
|
( -1 0 0 ) ( -0.5000000 )
|
|
( 0 0 1 ) ( 0.0000000 )
|
|
|
|
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
|
|
( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
point group D_3h (-62m)
|
|
there are 6 classes
|
|
the character table:
|
|
|
|
E 2C3 3C2 s_h 2S3 3s_v
|
|
A'_1 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00
|
|
E' 2.00 -1.00 0.00 2.00 -1.00 0.00
|
|
A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00
|
|
A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00
|
|
E'' 2.00 -1.00 0.00 -2.00 1.00 0.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
2C3 3 4
|
|
120 deg rotation - cryst. axis [0,0,1]
|
|
3C2 2 6 5
|
|
180 deg rotation - cart. axis [0,1,0]
|
|
s_h 7
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
2S3 9 10
|
|
inv. 60 deg rotation - cryst. axis [0,0,1]
|
|
3s_v 8 11 12
|
|
inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 N tau( 1) = ( 0.0000000 -0.2886751 0.0000000 )
|
|
2 B tau( 2) = ( 0.0000000 0.2886751 0.0000000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 N tau( 1) = ( -0.1666667 -0.3333333 0.0000000 )
|
|
2 B tau( 2) = ( 0.1666667 0.3333333 0.0000000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.7500000
|
|
k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000
|
|
k( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.7500000
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.7500000
|
|
k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.3750000
|
|
k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.7500000
|
|
|
|
Dense grid: 18979 G-vectors FFT dimensions: ( 24, 24, 96)
|
|
|
|
Smooth grid: 6695 G-vectors FFT dimensions: ( 16, 16, 72)
|
|
|
|
Dynamical RAM for wfc: 0.05 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.26 MB
|
|
|
|
Dynamical RAM for U proj.: 0.04 MB
|
|
|
|
Dynamical RAM for U proj. (w. buff.): 0.19 MB
|
|
|
|
Dynamical RAM for str. fact: 0.58 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.20 MB
|
|
|
|
Dynamical RAM for qrad: 0.49 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 2.13 MB
|
|
|
|
Dynamical RAM for rhoin: 0.71 MB
|
|
|
|
Dynamical RAM for rho*nmix: 4.63 MB
|
|
|
|
Dynamical RAM for G-vectors: 1.14 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.01 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 0.20 MB
|
|
|
|
Dynamical RAM for hpsi: 0.20 MB
|
|
|
|
Dynamical RAM for spsi: 0.20 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.21 MB
|
|
|
|
Dynamical RAM for addusdens: 12.74 MB
|
|
|
|
Estimated static dynamical RAM per process > 13.32 MB
|
|
|
|
Estimated max dynamical RAM per process > 26.06 MB
|
|
|
|
Check: negative core charge= -0.000040
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99971, renormalised to 8.00000
|
|
|
|
negative rho (up, down): 5.543E-05 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0551
|
|
-------
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 3.00000
|
|
eigenvalues:
|
|
0.500 0.500 0.500
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 1.000 0.000
|
|
0.000 0.000 1.000
|
|
occupations:
|
|
0.500 0.000 0.000
|
|
0.000 0.500 0.000
|
|
0.000 0.000 0.500
|
|
N of occupied +U levels = 3.000000
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
|
Starting wfcs are 8 randomized atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.54105
|
|
eigenvalues:
|
|
0.921 0.921 0.929
|
|
eigenvectors:
|
|
0.000 0.000 1.000
|
|
0.056 0.944 0.000
|
|
0.944 0.056 0.000
|
|
occupations:
|
|
0.929 0.000 -0.000
|
|
0.000 0.921 0.000
|
|
-0.000 0.000 0.921
|
|
N of occupied +U levels = 5.541046
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 1.770E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0156
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -34.48957090 Ry
|
|
Harris-Foulkes estimate = -34.70902322 Ry
|
|
estimated scf accuracy < 0.38605452 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.83E-03, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.24388
|
|
eigenvalues:
|
|
0.840 0.891 0.891
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.840 0.000 -0.000
|
|
0.000 0.891 0.000
|
|
-0.000 0.000 0.891
|
|
N of occupied +U levels = 5.243879
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 3.178E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0194
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -34.58243595 Ry
|
|
Harris-Foulkes estimate = -34.67484995 Ry
|
|
estimated scf accuracy < 0.17416996 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-03, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.38751
|
|
eigenvalues:
|
|
0.879 0.907 0.907
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.879 0.000 -0.000
|
|
0.000 0.907 0.000
|
|
-0.000 0.000 0.907
|
|
N of occupied +U levels = 5.387505
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.587E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0203
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -34.61790685 Ry
|
|
Harris-Foulkes estimate = -34.61862521 Ry
|
|
estimated scf accuracy < 0.00202514 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-05, avg # of iterations = 3.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.41999
|
|
eigenvalues:
|
|
0.892 0.909 0.909
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.892 0.000 -0.000
|
|
0.000 0.909 0.000
|
|
-0.000 0.000 0.909
|
|
N of occupied +U levels = 5.419991
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.448E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0200
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -34.61982926 Ry
|
|
Harris-Foulkes estimate = -34.62016651 Ry
|
|
estimated scf accuracy < 0.00122172 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.53E-05, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.41780
|
|
eigenvalues:
|
|
0.891 0.909 0.909
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.891 0.000 -0.000
|
|
0.000 0.909 0.000
|
|
-0.000 0.000 0.909
|
|
N of occupied +U levels = 5.417796
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.432E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0195
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -34.61956727 Ry
|
|
Harris-Foulkes estimate = -34.61985561 Ry
|
|
estimated scf accuracy < 0.00054212 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.78E-06, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.40438
|
|
eigenvalues:
|
|
0.888 0.907 0.907
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.888 0.000 -0.000
|
|
0.000 0.907 0.000
|
|
-0.000 0.000 0.907
|
|
N of occupied +U levels = 5.404376
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.384E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0196
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -34.61971373 Ry
|
|
Harris-Foulkes estimate = -34.61975853 Ry
|
|
estimated scf accuracy < 0.00010973 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-06, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.40679
|
|
eigenvalues:
|
|
0.888 0.908 0.908
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.888 0.000 -0.000
|
|
0.000 0.908 0.000
|
|
-0.000 0.000 0.908
|
|
N of occupied +U levels = 5.406785
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.360E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0196
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -34.61972335 Ry
|
|
Harris-Foulkes estimate = -34.61972639 Ry
|
|
estimated scf accuracy < 0.00000778 Ry
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.72E-08, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.40825
|
|
eigenvalues:
|
|
0.889 0.908 0.908
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.057 0.943
|
|
0.000 0.943 0.057
|
|
occupations:
|
|
0.889 0.000 -0.000
|
|
0.000 0.908 0.000
|
|
-0.000 0.000 0.908
|
|
N of occupied +U levels = 5.408246
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.362E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0196
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -34.61972554 Ry
|
|
Harris-Foulkes estimate = -34.61972565 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.34E-09, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.40839
|
|
eigenvalues:
|
|
0.889 0.908 0.908
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.889 0.000 -0.000
|
|
0.000 0.908 0.000
|
|
-0.000 0.000 0.908
|
|
N of occupied +U levels = 5.408389
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.364E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0196
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -34.61972553 Ry
|
|
Harris-Foulkes estimate = -34.61972560 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-09, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.40827
|
|
eigenvalues:
|
|
0.889 0.908 0.908
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.057 0.943
|
|
0.000 0.943 0.057
|
|
occupations:
|
|
0.889 0.000 -0.000
|
|
0.000 0.908 0.000
|
|
-0.000 0.000 0.908
|
|
N of occupied +U levels = 5.408270
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.363E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0196
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -34.61972555 Ry
|
|
Harris-Foulkes estimate = -34.61972556 Ry
|
|
estimated scf accuracy < 9.4E-09 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.18E-10, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.40826
|
|
eigenvalues:
|
|
0.889 0.908 0.908
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.889 0.000 -0.000
|
|
0.000 0.908 0.000
|
|
-0.000 0.000 0.908
|
|
N of occupied +U levels = 5.408263
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.363E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0196
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -34.61972555 Ry
|
|
Harris-Foulkes estimate = -34.61972556 Ry
|
|
estimated scf accuracy < 5.6E-09 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.98E-11, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.40828
|
|
eigenvalues:
|
|
0.889 0.908 0.908
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.889 0.000 -0.000
|
|
0.000 0.908 0.000
|
|
-0.000 0.000 0.908
|
|
N of occupied +U levels = 5.408282
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.363E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0196
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -34.61972555 Ry
|
|
Harris-Foulkes estimate = -34.61972555 Ry
|
|
estimated scf accuracy < 1.3E-10 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.68E-12, avg # of iterations = 2.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.40828
|
|
eigenvalues:
|
|
0.889 0.908 0.908
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.889 0.000 -0.000
|
|
0.000 0.908 0.000
|
|
-0.000 0.000 0.908
|
|
N of occupied +U levels = 5.408284
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.363E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0196
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -34.61972555 Ry
|
|
Harris-Foulkes estimate = -34.61972555 Ry
|
|
estimated scf accuracy < 1.1E-10 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-12, avg # of iterations = 1.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 1.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.40829
|
|
eigenvalues:
|
|
0.889 0.908 0.908
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.057 0.943
|
|
0.000 0.943 0.057
|
|
occupations:
|
|
0.889 0.000 -0.000
|
|
0.000 0.908 0.000
|
|
-0.000 0.000 0.908
|
|
N of occupied +U levels = 5.408286
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 2.363E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0196
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 837 PWs) bands (ev):
|
|
|
|
-20.2882 -8.2297 -4.1396 -4.1396
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 835 PWs) bands (ev):
|
|
|
|
-19.2456 -7.9848 -6.5805 -5.7662
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 830 PWs) bands (ev):
|
|
|
|
-17.2258 -11.9828 -6.9459 -3.7293
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 842 PWs) bands (ev):
|
|
|
|
-17.3991 -10.5898 -8.7627 -3.9427
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
highest occupied level (ev): -3.7293
|
|
|
|
! total energy = -34.61972555 Ry
|
|
Harris-Foulkes estimate = -34.61972555 Ry
|
|
estimated scf accuracy < 1.6E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -100.62513191 Ry
|
|
hartree contribution = 52.44134022 Ry
|
|
xc contribution = -8.40149708 Ry
|
|
ewald contribution = 30.20914862 Ry
|
|
Hubbard energy = 0.01958286 Ry
|
|
one-center paw contrib. = -8.26316826 Ry
|
|
-> PAW hartree energy AE = 24.12331894 Ry
|
|
-> PAW hartree energy PS = -24.09750300 Ry
|
|
-> PAW xc energy AE = -14.72302024 Ry
|
|
-> PAW xc energy PS = 6.43403604 Ry
|
|
-> total E_H with PAW = 52.46715616 Ry
|
|
-> total E_XC with PAW = -16.69048128 Ry
|
|
|
|
convergence has been achieved in 14 iterations
|
|
|
|
Writing output data file ./bn.save/
|
|
|
|
init_run : 0.31s CPU 0.32s WALL ( 1 calls)
|
|
electrons : 1.42s CPU 1.42s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
wfcinit:wfcr : 0.02s CPU 0.01s WALL ( 4 calls)
|
|
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
|
|
hinit0 : 0.22s CPU 0.22s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.32s CPU 0.32s WALL ( 14 calls)
|
|
sum_band : 0.27s CPU 0.27s WALL ( 14 calls)
|
|
v_of_rho : 0.28s CPU 0.29s WALL ( 15 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 15 calls)
|
|
v_xc : 0.28s CPU 0.28s WALL ( 15 calls)
|
|
newd : 0.14s CPU 0.14s WALL ( 15 calls)
|
|
PAW_pot : 0.42s CPU 0.42s WALL ( 15 calls)
|
|
mix_rho : 0.02s CPU 0.03s WALL ( 14 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 120 calls)
|
|
cegterg : 0.30s CPU 0.29s WALL ( 56 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
addusdens : 0.18s CPU 0.18s WALL ( 14 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.29s CPU 0.28s WALL ( 180 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 184 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 120 calls)
|
|
cdiaghg : 0.02s CPU 0.01s WALL ( 176 calls)
|
|
cegterg:over : 0.00s CPU 0.00s WALL ( 120 calls)
|
|
cegterg:upda : 0.00s CPU 0.00s WALL ( 120 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 180 calls)
|
|
vloc_psi : 0.28s CPU 0.26s WALL ( 180 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 180 calls)
|
|
vhpsi : 0.00s CPU 0.00s WALL ( 180 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.01s WALL ( 476 calls)
|
|
fft : 0.08s CPU 0.09s WALL ( 193 calls)
|
|
ffts : 0.00s CPU 0.01s WALL ( 29 calls)
|
|
fftw : 0.31s CPU 0.28s WALL ( 1540 calls)
|
|
interpolate : 0.00s CPU 0.01s WALL ( 15 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.00s CPU 0.00s WALL ( 14 calls)
|
|
vhpsi : 0.00s CPU 0.00s WALL ( 180 calls)
|
|
|
|
PAW routines
|
|
PAW_pot : 0.42s CPU 0.42s WALL ( 15 calls)
|
|
PAW_symme : 0.00s CPU 0.00s WALL ( 29 calls)
|
|
|
|
PWSCF : 2.11s CPU 2.13s WALL
|
|
|
|
|
|
This run was terminated on: 18: 4:40 28Nov2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|