mirror of https://gitlab.com/QEF/q-e.git
839 lines
30 KiB
Plaintext
839 lines
30 KiB
Plaintext
|
|
Program PWSCF v.6.4.1 starts on 18Jul2019 at 11:28:23
|
|
|
|
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
|
|
|
|
Atomic positions and unit cell read from directory:
|
|
./sic.save/
|
|
|
|
file C.pbe-rrkjus.UPF: wavefunction(s) 2S 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 283 283 97 3119 3119 645
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 8.2370 a.u.
|
|
unit-cell volume = 139.7163 (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 = 30.0000 Ry
|
|
charge density cutoff = 120.0000 Ry
|
|
Exchange-correlation= SLA PW PBE PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 8.237000 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 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si.pbe-nl-rrkjus_psl.1.0.0.UPF
|
|
MD5 check sum: 78279d3766ecb5dbdc0623f3e93c9a23
|
|
Pseudo is Ultrasoft + core correction, Zval = 4.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Using radial grid of 1141 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 C read from file:
|
|
../../pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: c9ac5a99bc85b198593446162950cd17
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 627 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
|
|
Si 4.00 28.08550 Si( 1.00)
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
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) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 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 = 3 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 3) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 4 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 4) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s( 5) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s( 6) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s( 7) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 8 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 8) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 9 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s( 9) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(10) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(11) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(12) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(13) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(14) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(15) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(16) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(16) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 17 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(17) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(18) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(18) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(19) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(20) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(20) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 21 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(21) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(21) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(22) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(23) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(23) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(24) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(24) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
point group T_d (-43m)
|
|
there are 5 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6S4 6s_d
|
|
A_1 1.00 1.00 1.00 1.00 1.00
|
|
A_2 1.00 1.00 1.00 -1.00 -1.00
|
|
E 2.00 -1.00 2.00 0.00 0.00
|
|
T_1 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2 3.00 0.00 -1.00 -1.00 1.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
8C3 5 7 8 6 12 9 10 11
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 3 4
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6S4 15 16 20 19 23 24
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 13 14 17 18 21 22
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( -0.2500000 0.7500000 -0.2500000 )
|
|
|
|
number of k points= 27
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
|
|
k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
|
|
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
|
|
k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
|
|
k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
|
|
k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
|
|
k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
|
|
k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741
|
|
k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
|
|
k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
|
|
k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
|
|
k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
|
|
k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
|
|
k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741
|
|
k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
|
|
k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
|
|
k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741
|
|
k( 3) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741
|
|
k( 5) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 6) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0740741
|
|
k( 7) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 8) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0740741
|
|
k( 9) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 10) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 11) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741
|
|
k( 12) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741
|
|
k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 15) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0740741
|
|
k( 16) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 17) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0740741
|
|
k( 18) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0740741
|
|
k( 19) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0740741
|
|
k( 20) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0740741
|
|
k( 21) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0740741
|
|
k( 22) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0740741
|
|
k( 23) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 24) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0740741
|
|
k( 25) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 26) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0740741
|
|
k( 27) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
|
|
Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Dynamical RAM for wfc: 0.02 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.02 MB
|
|
|
|
Dynamical RAM for str. fact: 0.10 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.09 MB
|
|
|
|
Dynamical RAM for qrad: 0.66 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.46 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.20 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.01 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 0.09 MB
|
|
|
|
Dynamical RAM for hpsi: 0.09 MB
|
|
|
|
Dynamical RAM for spsi: 0.09 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.10 MB
|
|
|
|
Dynamical RAM for addusdens: 2.09 MB
|
|
|
|
Estimated static dynamical RAM per process > 2.20 MB
|
|
|
|
Estimated max dynamical RAM per process > 4.30 MB
|
|
|
|
Check: negative core charge= -0.000002
|
|
|
|
The potential is recalculated from file :
|
|
./sic.save/charge-density
|
|
|
|
Starting wfcs are 8 randomized atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
Computing kpt #: 1 of 27
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 2 of 27
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 3 of 27
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 4 of 27
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 5 of 27
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 6 of 27
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 7 of 27
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 8 of 27
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 9 of 27
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 10 of 27
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 11 of 27
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 12 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 13 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 14 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 15 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 16 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 17 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 18 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 19 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 20 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 21 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 22 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 23 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 24 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 25 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 26 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 27 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
ethr = 1.25E-12, avg # of iterations = 14.4
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-5.8991 9.5160 9.5160 9.5160
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-3.8294 3.3222 8.6634 8.6634
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.6667-0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-3.8294 3.3222 8.6634 8.6634
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-3.8294 3.3222 8.6634 8.6634
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-3.1193 4.4527 6.8890 6.8890
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 1.0000-0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.6667 0.6667 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-3.8294 3.3222 8.6634 8.6634
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 1.0000 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 1.3333 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-3.1193 4.4527 6.8890 6.8890
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333-0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-3.8294 3.3222 8.6634 8.6634
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.0000 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-3.1193 4.4527 6.8890 6.8890
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.0000 0.3333-0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.0000 0.6667 ( 387 PWs) bands (ev):
|
|
|
|
-3.1193 4.4527 6.8890 6.8890
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-3.8294 3.3222 8.6634 8.6634
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.6667-0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 0.3333 1.0000 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.6667 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 1.0000 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667-0.6667 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-3.8294 3.3222 8.6634 8.6634
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.0000-0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.3333 0.0000 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-3.1193 4.4527 6.8890 6.8890
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333-0.3333 1.0000 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667-0.0000 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.0000 0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.0000 1.3333 ( 387 PWs) bands (ev):
|
|
|
|
-3.1193 4.4527 6.8890 6.8890
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 0.3333 1.0000 ( 389 PWs) bands (ev):
|
|
|
|
-1.2467 2.4493 3.8572 7.3262
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.6667 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-3.8294 3.3222 8.6634 8.6634
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
highest occupied level (ev): 9.5160
|
|
|
|
Writing output data file sic.save/
|
|
|
|
init_run : 0.21s CPU 0.22s WALL ( 1 calls)
|
|
electrons : 0.42s CPU 0.44s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
wfcinit:wfcr : 0.05s CPU 0.05s WALL ( 27 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.20s CPU 0.20s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.42s CPU 0.44s WALL ( 1 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_xc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newd : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
cegterg : 0.36s CPU 0.38s WALL ( 27 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.36s CPU 0.38s WALL ( 443 calls)
|
|
s_psi : 0.01s CPU 0.01s WALL ( 443 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 389 calls)
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 416 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 389 calls)
|
|
cegterg:upda : 0.01s CPU 0.01s WALL ( 389 calls)
|
|
cegterg:last : 0.00s CPU 0.01s WALL ( 133 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.36s CPU 0.38s WALL ( 443 calls)
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 443 calls)
|
|
vloc_psi : 0.35s CPU 0.36s WALL ( 443 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 443 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 443 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
fftw : 0.32s CPU 0.33s WALL ( 3438 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 54 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.98s CPU 1.01s WALL
|
|
|
|
|
|
This run was terminated on: 11:28:24 18Jul2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|