Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:57
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);
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 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 22 14 4 2052 1062 172
Max 23 15 5 2077 1101 191
Sum 823 517 163 74327 38845 6463
bravais-lattice index = 14
lattice parameter (alat) = 6.2153 a.u.
unit-cell volume = 817.2457 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 52.00
number of Kohn-Sham states= 62
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 307.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 6.215309 celldm(2)= 1.000000 celldm(3)= 3.930374
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
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 3.930374 )
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 0.254429 )
PseudoPot. # 1 for Mo read from file:
/users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1229 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Se read from file:
/users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 38611c150961c07dbd63be353364166d
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1211 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
Mo 14.00 95.94000 Mo( 1.00)
Se 6.00 78.96000 Se( 1.00)
24 Sym. Ops., with inversion, found (12 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 [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.9651870 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.9651870 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.9651870 )
isym = 6 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.9651870 )
isym = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 8) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.9651870 )
isym = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.9651870 )
isym = 11 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 12 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.9651870 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.9651870 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.9651870 )
isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.9651870 )
isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(19) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(20) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.9651870 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.9651870 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_6h(6/mmm)
there are 18 classes and 6 irreducible representations
the character table:
E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3
-C2 -3C2' -3C2'
G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73
G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73
G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00
G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73
G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73
G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00
-2S3 2S6 -2S6 s_h 3s_v 3s_d
-s_h -3s_v -3s_d
G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00
G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00
G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00
G_7- 1.73 -1.00 1.00 0.00 0.00 0.00
G_8- -1.73 -1.00 1.00 0.00 0.00 0.00
G_9- 0.00 2.00 -2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C6 5 6
60 deg rotation - cryst. axis [0,0,1]
-2C6 -5 -6
60 deg rotation - cryst. axis [0,0,1] E
2C3 7 8
120 deg rotation - cryst. axis [0,0,1]
-2C3 -7 -8
120 deg rotation - cryst. axis [0,0,1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
3C2'-3C2' 4 -4 12 -11 11 -12
180 deg rotation - cart. axis [1,0,0]
3C2''-3C2' 3 -3 9 10 -10 -9
180 deg rotation - cart. axis [0,1,0]
i 13
inversion
-i -13
inversion E
2S3 17 18
inv. 60 deg rotation - cryst. axis [0,0,1]
-2S3 -17 -18
inv. 60 deg rotation - cryst. axis [0,0,1] E
2S6 19 20
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -19 -20
inv. 120 deg rotation - cryst. axis [0,0,1] E
s_h -s_h 14 -14
inv. 180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 16 -16 24 -23 23 -24
inv. 180 deg rotation - cart. axis [1,0,0]
3s_d-3s_d 15 -15 21 22 -22 -21
inv. 180 deg rotation - cart. axis [0,1,0]
Cartesian axes
number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152
k( 2) = ( 0.0000000 0.0000000 0.0848096), wk = 0.0082305
k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914
k( 4) = ( 0.0000000 0.1283001 0.0848096), wk = 0.0493827
k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914
k( 6) = ( 0.0000000 0.2566001 0.0848096), wk = 0.0493827
k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914
k( 8) = ( 0.0000000 0.3849002 0.0848096), wk = 0.0493827
k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914
k( 10) = ( 0.0000000 0.5132002 0.0848096), wk = 0.0493827
k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914
k( 12) = ( 0.1111111 0.1924501 0.0848096), wk = 0.0493827
k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827
k( 14) = ( 0.1111111 0.3207501 0.0848096), wk = 0.0987654
k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827
k( 16) = ( 0.1111111 0.4490502 0.0848096), wk = 0.0987654
k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914
k( 18) = ( 0.1111111 0.5773503 0.0848096), wk = 0.0493827
k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914
k( 20) = ( 0.2222222 0.3849002 0.0848096), wk = 0.0493827
k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827
k( 22) = ( 0.2222222 0.5132002 0.0848096), wk = 0.0987654
k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305
k( 24) = ( 0.3333333 0.5773503 0.0848096), wk = 0.0164609
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305
k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914
k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827
k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914
k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827
k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914
k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827
k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914
k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827
k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914
k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827
k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827
k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654
k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827
k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654
k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914
k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827
k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914
k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827
k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827
k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654
k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305
k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609
Dense grid: 74327 G-vectors FFT dimensions: ( 36, 36, 144)
Smooth grid: 38845 G-vectors FFT dimensions: ( 27, 27, 120)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.28 Mb ( 300, 62)
NL pseudopotentials 0.28 Mb ( 150, 124)
Each V/rho on FFT grid 0.08 Mb ( 5184)
Each G-vector array 0.02 Mb ( 2065)
G-vector shells 0.01 Mb ( 1044)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.14 Mb ( 300, 248)
Each subspace H/S matrix 0.06 Mb ( 62, 62)
Each <psi_i|beta_j> matrix 0.23 Mb ( 124, 2, 62)
Arrays for rho mixing 0.63 Mb ( 5184, 8)
Initial potential from superposition of free atoms
starting charge 51.99791, renormalised to 52.00000
Starting wfc are 72 randomized atomic wfcs
total cpu time spent up to now is 2.6 secs
per-process dynamical memory: 26.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.18E-04, avg # of iterations = 1.0
total cpu time spent up to now is 7.7 secs
total energy = -362.46565876 Ry
Harris-Foulkes estimate = -362.79109254 Ry
estimated scf accuracy < 0.42178270 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.11E-04, avg # of iterations = 4.0
total cpu time spent up to now is 12.3 secs
total energy = -362.15612343 Ry
Harris-Foulkes estimate = -363.34273469 Ry
estimated scf accuracy < 4.29759306 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.11E-04, avg # of iterations = 4.4
total cpu time spent up to now is 16.4 secs
total energy = -362.70762883 Ry
Harris-Foulkes estimate = -362.71849223 Ry
estimated scf accuracy < 0.03324907 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.39E-05, avg # of iterations = 3.1
total cpu time spent up to now is 19.4 secs
total energy = -362.71334828 Ry
Harris-Foulkes estimate = -362.71439064 Ry
estimated scf accuracy < 0.00272100 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.23E-06, avg # of iterations = 3.2
total cpu time spent up to now is 22.6 secs
total energy = -362.71384214 Ry
Harris-Foulkes estimate = -362.71385244 Ry
estimated scf accuracy < 0.00002915 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.61E-08, avg # of iterations = 4.3
total cpu time spent up to now is 26.4 secs
total energy = -362.71385928 Ry
Harris-Foulkes estimate = -362.71386212 Ry
estimated scf accuracy < 0.00001246 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.40E-08, avg # of iterations = 2.2
total cpu time spent up to now is 29.0 secs
total energy = -362.71386031 Ry
Harris-Foulkes estimate = -362.71386040 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.86E-10, avg # of iterations = 4.0
total cpu time spent up to now is 32.6 secs
total energy = -362.71386046 Ry
Harris-Foulkes estimate = -362.71386051 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.94E-10, avg # of iterations = 2.0
total cpu time spent up to now is 35.1 secs
total energy = -362.71386047 Ry
Harris-Foulkes estimate = -362.71386048 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.25E-11, avg # of iterations = 3.7
total cpu time spent up to now is 38.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev):
-50.5391 -50.5391 -50.5390 -50.5390 -26.3077 -26.3077 -26.3077 -26.3077
-23.8720 -23.8720 -23.8719 -23.8719 -23.7384 -23.7384 -23.7384 -23.7384
-4.2098 -4.2098 -3.9108 -3.9108 -3.2778 -3.2778 -2.8323 -2.8323
4.1452 4.1452 5.2890 5.2890 7.2086 7.2086 8.1000 8.1000
8.1084 8.1084 8.1141 8.1141 8.1149 8.1149 8.9717 8.9717
9.0344 9.0344 9.1836 9.1836 9.2314 9.2314 9.5529 9.5529
9.8207 9.8207 10.6366 10.6366 12.9749 12.9749 13.0400 13.0400
13.1690 13.1690 13.2373 13.2373 13.3120 13.3794
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.0848 ( 4819 PWs) bands (ev):
-50.5393 -50.5393 -50.5391 -50.5391 -26.3078 -26.3078 -26.3077 -26.3077
-23.8720 -23.8720 -23.8720 -23.8720 -23.7385 -23.7385 -23.7384 -23.7384
-4.1542 -4.1542 -4.0128 -4.0128 -3.1405 -3.1405 -2.9259 -2.9259
4.3594 4.3594 4.8959 4.8959 7.7403 7.7403 8.0961 8.0961
8.1034 8.1034 8.1105 8.1105 8.1370 8.1370 8.7616 8.7616
9.0124 9.0124 9.0229 9.0229 9.1956 9.1956 9.2195 9.2195
10.2833 10.2833 10.5596 10.5596 12.9820 12.9820 13.0090 13.0090
13.2356 13.2356 13.2447 13.2447 13.2732 13.2732
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283-0.0000 ( 4842 PWs) bands (ev):
-50.5366 -50.5366 -50.5364 -50.5364 -26.3163 -26.3163 -26.3162 -26.3162
-23.8756 -23.8756 -23.8755 -23.8755 -23.7591 -23.7591 -23.7591 -23.7591
-4.0381 -4.0381 -3.7432 -3.7432 -3.1739 -3.1739 -2.7478 -2.7478
4.3532 4.3532 5.4918 5.4918 7.0153 7.0153 7.6630 7.6630
7.6966 7.6966 8.2566 8.2566 8.2854 8.2854 8.4276 8.4276
8.8081 8.8081 8.8513 8.8513 9.1281 9.1281 9.5672 9.5672
9.9935 9.9935 10.3446 10.3446 12.6943 12.6943 12.7435 12.7435
12.8443 12.8443 12.9047 12.9047 13.0601 13.0601
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.0848 ( 4829 PWs) bands (ev):
-50.5365 -50.5365 -50.5364 -50.5364 -26.3162 -26.3162 -26.3162 -26.3162
-23.8756 -23.8756 -23.8755 -23.8755 -23.7591 -23.7591 -23.7591 -23.7591
-3.9840 -3.9840 -3.8453 -3.8453 -3.0402 -3.0402 -2.8359 -2.8359
4.5597 4.5597 5.0858 5.0858 7.4925 7.4925 7.6722 7.6722
7.7027 7.7027 8.1775 8.1775 8.2788 8.2788 8.3071 8.3071
8.8133 8.8133 8.8357 8.8357 9.1436 9.1436 9.2919 9.2919
10.1809 10.1809 10.3114 10.3114 12.7188 12.7188 12.7398 12.7398
12.8667 12.8667 12.9017 12.9017 13.0884 13.0884
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566-0.0000 ( 4864 PWs) bands (ev):
-50.5295 -50.5295 -50.5294 -50.5294 -26.3382 -26.3382 -26.3382 -26.3382
-23.8915 -23.8915 -23.8915 -23.8915 -23.8029 -23.8029 -23.8029 -23.8029
-3.5626 -3.5626 -3.2857 -3.2857 -2.8866 -2.8866 -2.5195 -2.5195
4.8569 4.8569 5.8978 5.8978 6.5331 6.5331 6.6832 6.6832
6.8560 6.8560 7.3602 7.3602 8.2375 8.2375 8.3171 8.3171
8.6339 8.6339 8.7243 8.7243 8.7862 8.7862 9.4376 9.4376
9.5074 9.5074 9.6231 9.6231 11.8765 11.8765 12.4921 12.4921
12.5448 12.5448 12.6802 12.6802 12.7662 12.7662
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.0848 ( 4842 PWs) bands (ev):
-50.5294 -50.5294 -50.5293 -50.5293 -26.3382 -26.3382 -26.3382 -26.3382
-23.8915 -23.8915 -23.8914 -23.8914 -23.8029 -23.8029 -23.8028 -23.8028
-3.5137 -3.5137 -3.3859 -3.3859 -2.7644 -2.7644 -2.5915 -2.5915
5.0300 5.0300 5.4870 5.4870 6.6809 6.6809 6.7294 6.7294
7.0255 7.0255 7.3028 7.3028 8.2557 8.2557 8.2955 8.2955
8.6680 8.6680 8.7159 8.7159 8.8454 8.8454 9.1296 9.1296
9.6124 9.6124 9.6288 9.6288 12.0368 12.0368 12.3270 12.3270
12.5540 12.5540 12.6806 12.6806 12.8920 12.8920
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.0000 ( 4884 PWs) bands (ev):
-50.5216 -50.5216 -50.5213 -50.5213 -26.3643 -26.3643 -26.3642 -26.3642
-23.9294 -23.9294 -23.9293 -23.9293 -23.8305 -23.8305 -23.8304 -23.8304
-2.9178 -2.9178 -2.6887 -2.6887 -2.5002 -2.5002 -2.2326 -2.2326
4.9966 4.9966 5.4209 5.4209 5.8607 5.8607 5.9932 5.9932
6.2496 6.2496 6.7130 6.7130 7.7309 7.7309 7.8248 7.8248
8.2381 8.2381 8.8082 8.8082 9.0731 9.0731 9.1924 9.1924
9.3007 9.3007 9.3833 9.3833 11.9170 11.9170 12.1936 12.1936
12.3744 12.3744 12.6570 12.6570 12.9420 12.9420
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.0848 ( 4878 PWs) bands (ev):
-50.5215 -50.5215 -50.5213 -50.5213 -26.3643 -26.3643 -26.3642 -26.3642
-23.9293 -23.9293 -23.9293 -23.9293 -23.8304 -23.8304 -23.8304 -23.8304
-2.8801 -2.8801 -2.7788 -2.7788 -2.4006 -2.4006 -2.2800 -2.2800
5.0842 5.0842 5.2931 5.2931 5.8564 5.8564 5.9248 5.9248
6.4403 6.4403 6.6502 6.6502 7.7535 7.7535 7.8003 7.8003
8.3339 8.3339 8.5965 8.5965 9.1574 9.1574 9.2160 9.2160
9.3031 9.3031 9.3573 9.3573 12.0638 12.0638 12.2332 12.2332
12.3165 12.3165 12.3905 12.3905 13.2809 13.2809
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132-0.0000 ( 4886 PWs) bands (ev):
-50.5161 -50.5161 -50.5161 -50.5161 -26.3819 -26.3819 -26.3819 -26.3819
-23.9629 -23.9629 -23.9629 -23.9629 -23.8381 -23.8381 -23.8381 -23.8381
-2.3872 -2.3872 -2.2431 -2.2431 -2.1847 -2.1847 -2.0398 -2.0398
4.4209 4.4209 4.7334 4.7334 5.3202 5.3202 5.5209 5.5209
5.9889 5.9889 6.6964 6.6964 7.4484 7.4484 7.5463 7.5463
8.1140 8.1140 8.4500 8.4500 9.3055 9.3055 9.4290 9.4290
9.5414 9.5414 9.6876 9.6876 12.1649 12.1649 12.2299 12.2299
12.3607 12.3607 12.7544 12.7544 13.2897 13.2897
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.0848 ( 4882 PWs) bands (ev):
-50.5161 -50.5161 -50.5160 -50.5160 -26.3819 -26.3819 -26.3819 -26.3819
-23.9629 -23.9629 -23.9628 -23.9628 -23.8381 -23.8381 -23.8381 -23.8381
-2.3648 -2.3648 -2.3044 -2.3044 -2.1233 -2.1233 -2.0624 -2.0624
4.4908 4.4908 4.6472 4.6472 5.3375 5.3375 5.4135 5.4135
6.2340 6.2340 6.5641 6.5641 7.4717 7.4717 7.5204 7.5204
8.1753 8.1753 8.3369 8.3369 9.3729 9.3729 9.4476 9.4476
9.5440 9.5440 9.6333 9.6333 12.1795 12.1795 12.2124 12.2124
12.4545 12.4545 12.6435 12.6435 13.5355 13.5355
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925-0.0000 ( 4847 PWs) bands (ev):
-50.5316 -50.5316 -50.5315 -50.5315 -26.3324 -26.3324 -26.3305 -26.3305
-23.8850 -23.8850 -23.8838 -23.8838 -23.7941 -23.7941 -23.7902 -23.7902
-3.7139 -3.7139 -3.4300 -3.4300 -2.9777 -2.9777 -2.5907 -2.5907
4.7178 4.7178 5.8250 5.8250 6.7321 6.7321 7.0230 7.0230
7.0601 7.0601 7.8007 7.8007 8.0781 8.0781 8.2254 8.2254
8.4971 8.4971 8.5554 8.5554 9.1843 9.1843 9.5385 9.5385
9.8141 9.8141 9.8688 9.8688 11.9637 11.9637 12.3655 12.3655
12.6072 12.6072 12.6968 12.6968 12.8074 12.8074
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925 0.0848 ( 4860 PWs) bands (ev):
-50.5317 -50.5317 -50.5316 -50.5316 -26.3324 -26.3324 -26.3305 -26.3305
-23.8850 -23.8850 -23.8838 -23.8838 -23.7942 -23.7942 -23.7903 -23.7903
-3.6631 -3.6631 -3.5311 -3.5311 -2.8515 -2.8515 -2.6680 -2.6680
4.9052 4.9052 5.3981 5.3981 6.9898 6.9898 7.0402 7.0402
7.2348 7.2348 7.6861 7.6861 8.0745 8.0745 8.1868 8.1868
8.5012 8.5012 8.5555 8.5555 9.2023 9.2023 9.4034 9.4034
9.8270 9.8270 9.8651 9.8651 12.0846 12.0846 12.2787 12.2787
12.6498 12.6498 12.7062 12.7062 12.7938 12.7938
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.0000 ( 4891 PWs) bands (ev):
-50.5242 -50.5242 -50.5241 -50.5241 -26.3579 -26.3579 -26.3531 -26.3531
-23.9097 -23.9097 -23.9093 -23.9093 -23.8329 -23.8329 -23.8265 -23.8265
-3.1480 -3.1480 -2.8967 -2.8967 -2.6359 -2.6359 -2.3275 -2.3275
5.1355 5.1355 5.8217 5.8217 6.2638 6.2638 6.2939 6.2939
6.6292 6.6292 6.7502 6.7502 7.2984 7.2984 7.6632 7.6632
8.5361 8.5361 8.6600 8.6600 8.9581 8.9581 9.2325 9.2325
9.4499 9.4499 9.5558 9.5558 11.5491 11.5491 12.3215 12.3215
12.3791 12.3791 12.4666 12.4666 12.7630 12.7630
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.0848 ( 4879 PWs) bands (ev):
-50.5241 -50.5241 -50.5240 -50.5240 -26.3578 -26.3578 -26.3531 -26.3531
-23.9096 -23.9096 -23.9092 -23.9092 -23.8329 -23.8329 -23.8265 -23.8265
-3.1056 -3.1056 -2.9921 -2.9921 -2.5263 -2.5263 -2.3846 -2.3846
5.2643 5.2643 5.5904 5.5904 6.2150 6.2150 6.2937 6.2937
6.7412 6.7412 6.8116 6.8116 7.3964 7.3964 7.5946 7.5946
8.5355 8.5355 8.6469 8.6469 8.9655 8.9655 9.1362 9.1362
9.4566 9.4566 9.5592 9.5592 11.7209 11.7209 12.0670 12.0670
12.4000 12.4000 12.5010 12.5010 12.9161 12.9161
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491-0.0000 ( 4900 PWs) bands (ev):
-50.5176 -50.5176 -50.5173 -50.5173 -26.3809 -26.3809 -26.3735 -26.3735
-23.9490 -23.9490 -23.9427 -23.9427 -23.8487 -23.8487 -23.8446 -23.8446
-2.5379 -2.5379 -2.3577 -2.3577 -2.2696 -2.2696 -2.0760 -2.0760
4.8161 4.8161 5.1148 5.1148 5.5820 5.5820 5.7413 5.7413
6.1013 6.1013 6.7671 6.7671 7.1090 7.1090 7.4407 7.4407
8.3628 8.3628 8.3873 8.3873 8.6301 8.6301 8.7498 8.7498
9.6312 9.6312 9.7931 9.7931 11.8277 11.8277 12.3520 12.3520
12.4875 12.4875 12.7085 12.7085 12.9460 12.9460
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.0848 ( 4897 PWs) bands (ev):
-50.5175 -50.5175 -50.5174 -50.5174 -26.3809 -26.3809 -26.3735 -26.3735
-23.9490 -23.9490 -23.9427 -23.9427 -23.8487 -23.8487 -23.8446 -23.8446
-2.5103 -2.5103 -2.4327 -2.4327 -2.1906 -2.1906 -2.1076 -2.1076
4.8837 4.8837 5.0343 5.0343 5.5843 5.5843 5.6591 5.6591
6.2956 6.2956 6.5895 6.5895 7.2526 7.2526 7.4127 7.4127
8.3440 8.3440 8.3815 8.3815 8.6347 8.6347 8.7061 8.7061
9.6444 9.6444 9.7854 9.7854 11.9548 11.9548 12.2266 12.2266
12.4869 12.4869 12.5503 12.5503 13.2580 13.2580
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774-0.0000 ( 4891 PWs) bands (ev):
-50.5147 -50.5147 -50.5147 -50.5147 -26.3902 -26.3902 -26.3817 -26.3817
-23.9670 -23.9670 -23.9580 -23.9580 -23.8520 -23.8520 -23.8490 -23.8490
-2.2405 -2.2405 -2.1291 -2.1291 -2.0884 -2.0884 -1.9839 -1.9839
4.4904 4.4904 4.7868 4.7868 5.2623 5.2623 5.3524 5.3524
6.0729 6.0729 6.7168 6.7168 7.1916 7.1916 7.3490 7.3490
8.1011 8.1011 8.3504 8.3504 8.5947 8.5947 8.7127 8.7127
9.7820 9.7820 10.0228 10.0228 12.1438 12.1438 12.2859 12.2859
12.5258 12.5258 12.8773 12.8773 13.3340 13.3340
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.0848 ( 4884 PWs) bands (ev):
-50.5147 -50.5147 -50.5146 -50.5146 -26.3902 -26.3902 -26.3817 -26.3817
-23.9670 -23.9670 -23.9580 -23.9580 -23.8519 -23.8519 -23.8490 -23.8490
-2.2243 -2.2243 -2.1744 -2.1744 -2.0433 -2.0433 -1.9998 -1.9998
4.5569 4.5569 4.7067 4.7067 5.2589 5.2589 5.3170 5.3170
6.2384 6.2384 6.5388 6.5388 7.2783 7.2783 7.3708 7.3708
8.1410 8.1410 8.2866 8.2866 8.5845 8.5845 8.6726 8.6726
9.8252 9.8252 9.9924 9.9924 12.1705 12.1705 12.2470 12.2470
12.5951 12.5951 12.7931 12.7931 13.5102 13.5102
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.0000 ( 4911 PWs) bands (ev):
-50.5180 -50.5180 -50.5180 -50.5180 -26.3803 -26.3803 -26.3700 -26.3700
-23.9358 -23.9358 -23.9270 -23.9270 -23.8611 -23.8611 -23.8553 -23.8553
-2.6007 -2.6007 -2.4064 -2.4064 -2.3022 -2.3022 -2.0883 -2.0883
5.1344 5.1344 5.4114 5.4114 5.7853 5.7853 5.9882 5.9882
6.4393 6.4393 6.6116 6.6116 6.7280 6.7280 7.3458 7.3458
7.7560 7.7560 7.8913 7.8913 8.6693 8.6693 8.9459 8.9459
9.6060 9.6060 9.7794 9.7794 11.5925 11.5925 12.4682 12.4682
12.5112 12.5112 12.5742 12.5742 12.6339 12.6339
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.0848 ( 4907 PWs) bands (ev):
-50.5180 -50.5180 -50.5180 -50.5180 -26.3803 -26.3803 -26.3700 -26.3700
-23.9359 -23.9359 -23.9270 -23.9270 -23.8611 -23.8611 -23.8553 -23.8553
-2.5712 -2.5712 -2.4861 -2.4861 -2.2166 -2.2166 -2.1238 -2.1238
5.2023 5.2023 5.3437 5.3437 5.8079 5.8079 5.9446 5.9446
6.4083 6.4083 6.4386 6.4386 7.0512 7.0512 7.3249 7.3249
7.7573 7.7573 7.8475 7.8475 8.6901 8.6901 8.8566 8.8566
9.6174 9.6174 9.7683 9.7683 11.7590 11.7590 12.1397 12.1397
12.5298 12.5298 12.5647 12.5647 12.8941 12.8941
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132-0.0000 ( 4892 PWs) bands (ev):
-50.5138 -50.5138 -50.5137 -50.5137 -26.3949 -26.3949 -26.3809 -26.3809
-23.9570 -23.9570 -23.9376 -23.9376 -23.8751 -23.8751 -23.8747 -23.8747
-2.1678 -2.1678 -2.0621 -2.0621 -2.0315 -2.0315 -1.9317 -1.9317
5.0013 5.0013 5.2077 5.2077 5.2198 5.2198 5.3852 5.3852
6.3379 6.3379 6.7280 6.7280 6.8262 6.8262 7.1148 7.1148
7.2729 7.2729 7.5095 7.5095 8.1633 8.1633 8.5793 8.5793
9.8783 9.8783 10.1257 10.1257 11.9197 11.9197 12.1640 12.1640
12.5169 12.5169 12.8169 12.8169 13.1142 13.1142
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.0848 ( 4893 PWs) bands (ev):
-50.5138 -50.5138 -50.5137 -50.5137 -26.3949 -26.3949 -26.3809 -26.3809
-23.9570 -23.9570 -23.9376 -23.9376 -23.8751 -23.8751 -23.8747 -23.8747
-2.1553 -2.1553 -2.1029 -2.1029 -1.9880 -1.9880 -1.9469 -1.9469
5.0453 5.0453 5.1519 5.1519 5.2501 5.2501 5.3683 5.3683
6.3494 6.3494 6.5000 6.5000 7.0067 7.0067 7.1260 7.1260
7.3734 7.3734 7.5290 7.5290 8.1919 8.1919 8.4247 8.4247
9.9096 9.9096 10.0912 10.0912 11.9890 11.9890 12.1109 12.1109
12.6662 12.6662 12.8158 12.8158 13.0949 13.0949
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774-0.0000 ( 4881 PWs) bands (ev):
-50.5123 -50.5123 -50.5123 -50.5123 -26.4002 -26.4002 -26.3836 -26.3836
-23.9567 -23.9567 -23.9215 -23.9215 -23.9010 -23.9010 -23.8891 -23.8891
-2.0008 -2.0008 -1.9558 -1.9558 -1.9010 -1.9010 -1.8982 -1.8982
4.9998 4.9998 5.2398 5.2398 5.4816 5.4816 5.6379 5.6379
6.0222 6.0222 6.3410 6.3410 6.7689 6.7689 6.8472 6.8472
6.9683 6.9683 7.0990 7.0990 8.1926 8.1926 8.2597 8.2597
10.1131 10.1131 10.3871 10.3871 11.7748 11.7748 11.7920 11.7920
12.2626 12.2626 13.2254 13.2254 13.3247 13.3247
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.0848 ( 4893 PWs) bands (ev):
-50.5124 -50.5124 -50.5123 -50.5123 -26.4003 -26.4003 -26.3836 -26.3836
-23.9568 -23.9568 -23.9215 -23.9215 -23.9010 -23.9010 -23.8891 -23.8891
-2.0008 -2.0008 -1.9557 -1.9557 -1.9010 -1.9010 -1.8983 -1.8983
5.0306 5.0306 5.1883 5.1883 5.5047 5.5047 5.6633 5.6633
6.1067 6.1067 6.2776 6.2776 6.5270 6.5270 6.6088 6.6088
7.2931 7.2931 7.4370 7.4370 8.0768 8.0768 8.1222 8.1222
10.1349 10.1349 10.3420 10.3420 11.7775 11.7775 11.7984 11.7984
12.4962 12.4962 13.0100 13.0100 13.2668 13.2668
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 11.0577 ev
! total energy = -362.71386048 Ry
Harris-Foulkes estimate = -362.71386048 Ry
estimated scf accuracy < 3.3E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -175.25999594 Ry
hartree contribution = 109.18237067 Ry
xc contribution = -64.94710732 Ry
ewald contribution = -231.68912788 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 10 iterations
Writing output data file MoSe2.save
init_run : 1.11s CPU 1.21s WALL ( 1 calls)
electrons : 35.00s CPU 36.28s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.88s CPU 0.91s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 29.84s CPU 30.46s WALL ( 11 calls)
sum_band : 4.60s CPU 4.66s WALL ( 11 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls)
v_h : 0.01s CPU 0.00s WALL ( 11 calls)
v_xc : 0.03s CPU 0.04s WALL ( 11 calls)
newd : 0.50s CPU 0.52s WALL ( 11 calls)
mix_rho : 0.04s CPU 0.03s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 552 calls)
cegterg : 28.75s CPU 29.29s WALL ( 264 calls)
Called by sum_band:
sum_band:bec : 0.75s CPU 0.68s WALL ( 264 calls)
addusdens : 0.37s CPU 0.37s WALL ( 11 calls)
Called by *egterg:
h_psi : 17.92s CPU 18.30s WALL ( 1102 calls)
s_psi : 0.92s CPU 0.90s WALL ( 1102 calls)
g_psi : 0.04s CPU 0.05s WALL ( 814 calls)
cdiaghg : 7.39s CPU 7.49s WALL ( 1054 calls)
cegterg:over : 1.05s CPU 1.08s WALL ( 814 calls)
cegterg:upda : 0.88s CPU 0.92s WALL ( 814 calls)
cegterg:last : 0.31s CPU 0.32s WALL ( 264 calls)
cdiaghg:chol : 0.48s CPU 0.44s WALL ( 1054 calls)
cdiaghg:inve : 0.26s CPU 0.28s WALL ( 1054 calls)
cdiaghg:para : 0.47s CPU 0.48s WALL ( 2108 calls)
Called by h_psi:
h_psi:vloc : 15.77s CPU 16.01s WALL ( 1102 calls)
h_psi:vnl : 2.08s CPU 2.22s WALL ( 1102 calls)
add_vuspsi : 0.97s CPU 1.05s WALL ( 1102 calls)
General routines
calbec : 1.40s CPU 1.54s WALL ( 1366 calls)
fft : 0.09s CPU 0.09s WALL ( 335 calls)
ffts : 0.01s CPU 0.02s WALL ( 88 calls)
fftw : 17.58s CPU 17.92s WALL ( 207596 calls)
interpolate : 0.02s CPU 0.04s WALL ( 88 calls)
Parallel routines
fft_scatter : 6.44s CPU 6.59s WALL ( 208019 calls)
PWSCF : 38.76s CPU 41.27s WALL
This run was terminated on: 20:54:38 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=