mirror of https://gitlab.com/QEF/q-e.git
1078 lines
41 KiB
Plaintext
1078 lines
41 KiB
Plaintext
|
|
Program PWSCF v.5.4.0 (svn rev. 12464) starts on 7Jun2016 at 18:47:18
|
|
|
|
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
|
|
|
|
HOST : @host@
|
|
ARCH : x86_64
|
|
CC : cc
|
|
CPP : cpp
|
|
F90 : mpif90
|
|
F77 : gfortran
|
|
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
|
|
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
|
|
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
|
|
FFT LIBS :
|
|
MASS LIBS :
|
|
|
|
Parallel version (MPI), running on 1 processors
|
|
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:
|
|
./diam.save/
|
|
|
|
file C_3.98148.UPF: wavefunction(s) 3d 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 367 367 121 4645 4645 893
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6425 a.u.
|
|
unit-cell volume = 73.2698 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 7.96
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 6.642450 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 C read from file:
|
|
./C_3.98148.UPF
|
|
MD5 check sum: 8b65adcd36341f53911399f4b6efa59f
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 3.98 12.01078 C ( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found (24 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) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 7 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 9 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 11 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 12 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(20) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(22) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 ) f =( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(29) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(34) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(37) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( 0.2500000 )
|
|
( 1 -1 0 ) ( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
|
|
( 0 0 -1 ) ( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
|
|
( 0 0 1 ) ( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
|
|
( -1 1 0 ) ( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
|
|
( 0 -1 1 ) ( 0.2500000 )
|
|
( -1 0 1 ) ( 0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
|
|
( 1 0 0 ) ( 0.2500000 )
|
|
( 1 0 -1 ) ( 0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
|
|
( -1 0 0 ) ( 0.2500000 )
|
|
( 0 -1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
|
|
( 0 1 -1 ) ( 0.2500000 )
|
|
( 0 1 0 ) ( 0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
|
|
|
|
|
|
point group O_h (m-3m)
|
|
there are 10 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
|
|
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
|
|
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
|
|
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
|
|
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
|
|
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
|
|
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
|
|
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
|
|
T_2u 3.00 0.00 -1.00 -1.00 1.00 -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 17 19 20 18 24 21 22 23
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 4 3
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6C4 7 8 15 16 12 11
|
|
90 deg rotation - cart. axis [0,0,-1]
|
|
6C2' 5 6 14 13 10 9
|
|
180 deg rotation - cart. axis [1,1,0]
|
|
i 25
|
|
inversion
|
|
8S6 41 43 44 42 48 45 46 47
|
|
inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
3s_h 26 28 27
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
6S4 31 32 39 40 36 35
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 29 30 38 37 34 33
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C 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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( -0.2500000 0.7500000 -0.2500000 )
|
|
|
|
number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
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: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4)
|
|
NL pseudopotentials 0.07 Mb ( 589, 8)
|
|
Each V/rho on FFT grid 0.21 Mb ( 13824)
|
|
Each G-vector array 0.04 Mb ( 4645)
|
|
G-vector shells 0.00 Mb ( 92)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.14 Mb ( 589, 16)
|
|
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
|
|
|
|
The potential is recalculated from file :
|
|
./diam.save/charge-density.dat
|
|
|
|
Starting wfc are 18 randomized atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
Computing kpt #: 1
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Computing kpt #: 2
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Computing kpt #: 3
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Computing kpt #: 4
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Computing kpt #: 5
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Computing kpt #: 6
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Computing kpt #: 7
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Computing kpt #: 8
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Computing kpt #: 9
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Computing kpt #: 10
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Computing kpt #: 11
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Computing kpt #: 12
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Computing kpt #: 13
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Computing kpt #: 14
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Computing kpt #: 15
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Computing kpt #: 16
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Computing kpt #: 17
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Computing kpt #: 18
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 19
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 20
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 21
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 22
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 23
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 24
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 25
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 26
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
ethr = 1.26E-12, avg # of iterations = 10.6
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-7.9568 13.8908 13.8908 13.8908
|
|
|
|
occupation numbers
|
|
1.0000 0.8333 0.8333 0.8333
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.8215 4.3572 11.4856 11.4856
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.6667-0.6667 ( 589 PWs) bands (ev):
|
|
|
|
-4.8215 4.3572 11.4856 11.4856
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.8215 4.3572 11.4856 11.4856
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.7884 6.8173 8.3652 8.3652
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 1.0000-0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.6667 0.6667 0.6667 ( 589 PWs) bands (ev):
|
|
|
|
-4.8215 4.3572 11.4856 11.4856
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 1.0000 0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 1.3333 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.7884 6.8173 8.3652 8.3652
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333-0.3333 0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.8215 4.3572 11.4856 11.4856
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.0000 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.7884 6.8173 8.3652 8.3652
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.0000 0.3333-0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.0000 0.6667 ( 576 PWs) bands (ev):
|
|
|
|
-3.7884 6.8173 8.3652 8.3652
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 0.3333 0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.8215 4.3572 11.4856 11.4856
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.6667-0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 0.3333 1.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.6667 0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 1.0000 0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667-0.6667 0.6667 ( 589 PWs) bands (ev):
|
|
|
|
-4.8215 4.3572 11.4856 11.4856
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.0000-0.3333 0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.3333 0.0000 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.7884 6.8173 8.3652 8.3652
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333-0.3333 1.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667-0.0000 0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.0000 0.3333 0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.0000 1.3333 ( 576 PWs) bands (ev):
|
|
|
|
-3.7884 6.8173 8.3652 8.3652
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 0.3333 1.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.1726 2.9130 4.1184 9.0208
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.6667 0.6667 ( 589 PWs) bands (ev):
|
|
|
|
-4.8215 4.3572 11.4856 11.4856
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
the Fermi energy is 14.0096 ev
|
|
|
|
Writing output data file diam.save
|
|
|
|
init_run : 0.12s CPU 0.06s WALL ( 1 calls)
|
|
electrons : 1.42s CPU 0.71s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.42s CPU 0.71s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.00s WALL ( 27 calls)
|
|
cegterg : 0.97s CPU 0.48s WALL ( 27 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.19s CPU 0.59s WALL ( 339 calls)
|
|
g_psi : 0.01s CPU 0.00s WALL ( 285 calls)
|
|
cdiaghg : 0.03s CPU 0.01s WALL ( 312 calls)
|
|
cegterg:over : 0.04s CPU 0.02s WALL ( 285 calls)
|
|
cegterg:upda : 0.02s CPU 0.01s WALL ( 285 calls)
|
|
cegterg:last : 0.02s CPU 0.01s WALL ( 108 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:vloc : 1.13s CPU 0.57s WALL ( 339 calls)
|
|
h_psi:vnl : 0.05s CPU 0.02s WALL ( 339 calls)
|
|
add_vuspsi : 0.02s CPU 0.01s WALL ( 339 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.01s WALL ( 339 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
fftw : 1.06s CPU 0.52s WALL ( 3364 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 54 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.03s CPU 0.03s WALL ( 3367 calls)
|
|
|
|
PWSCF : 1.73s CPU 0.87s WALL
|
|
|
|
|
|
This run was terminated on: 18:47:19 7Jun2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|