Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59:13
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 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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
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: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 51 51 13 4861 4861 665
Max 52 52 14 4874 4874 680
Sum 3737 3737 1001 350621 350621 48493
bravais-lattice index = 14
lattice parameter (alat) = 8.4263 a.u.
unit-cell volume = 2482.1945 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 3
number of electrons = 84.00
number of Kohn-Sham states= 100
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 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)= 8.426288 celldm(2)= 1.601704 celldm(3)= 2.590267
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.601704 0.000000 )
a(3) = ( 0.000000 0.000000 2.590267 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.624335 -0.000000 )
b(3) = ( 0.000000 0.000000 0.386061 )
PseudoPot. # 1 for Ge read from file:
/users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1207 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
PseudoPot. # 2 for Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 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
PseudoPot. # 3 for Sr read from file:
/users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 971034ad0a3914f6282d12395b0824f8
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1221 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
atomic species valence mass pseudopotential
Ge 4.00 72.64000 Ge( 1.00)
Li 3.00 6.94100 Li( 1.00)
Sr 10.00 87.62000 Sr( 1.00)
8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.8008522 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.2951334 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.8008522 )
( 0.0000000 0.0000000 -1.0000000 ) ( -1.2951334 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 5 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.8008522 )
( 0.0000000 0.0000000 -1.0000000 ) ( -1.2951334 )
isym = 7 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.8008522 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.2951334 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
double point group D_2h (mmm)
there are 10 classes and 2 irreducible representations
the character table:
E -E C2 C2' C2'' i -i s_v s_v' s_v''
-C2 -C2' -C2'' -s_v -s_v' -s_v'
G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00
G_5- 2.00 -2.00 0.00 0.00 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
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
C2' -C2' 3 -3
180 deg rotation - cart. axis [0,1,0]
C2'' -C2'' 4 -4
180 deg rotation - cart. axis [1,0,0]
i 5
inversion
-i -5
inversion E
s_v -s_v 6 -6
inv. 180 deg rotation - cart. axis [0,0,1]
s_v'-s_v' 7 -7
inv. 180 deg rotation - cart. axis [0,1,0]
s_v''-s_v' 8 -8
inv. 180 deg rotation - cart. axis [1,0,0]
Cartesian axes
number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222
k( 2) = ( 0.0000000 0.0000000 0.1286869), wk = 0.0444444
k( 3) = ( 0.0000000 0.2081116 -0.0000000), wk = 0.0444444
k( 4) = ( 0.0000000 0.2081116 0.1286869), wk = 0.0888889
k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444
k( 6) = ( 0.2000000 -0.0000000 0.1286869), wk = 0.0888889
k( 7) = ( 0.2000000 0.2081116 -0.0000000), wk = 0.0888889
k( 8) = ( 0.2000000 0.2081116 0.1286869), wk = 0.1777778
k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444
k( 10) = ( 0.4000000 -0.0000000 0.1286869), wk = 0.0888889
k( 11) = ( 0.4000000 0.2081116 -0.0000000), wk = 0.0888889
k( 12) = ( 0.4000000 0.2081116 0.1286869), wk = 0.1777778
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889
k( 5) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444
k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889
k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889
k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778
k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444
k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889
k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889
k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778
Dense grid: 350621 G-vectors FFT dimensions: ( 60, 90, 144)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.94 Mb ( 1274, 100)
NL pseudopotentials 2.95 Mb ( 637, 304)
Each V/rho on FFT grid 0.16 Mb ( 10800)
Each G-vector array 0.04 Mb ( 4874)
G-vector shells 0.02 Mb ( 2398)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 7.78 Mb ( 1274, 400)
Each subspace H/S matrix 0.07 Mb ( 66, 66)
Each <psi_i|beta_j> matrix 0.93 Mb ( 304, 2, 100)
Arrays for rho mixing 1.32 Mb ( 10800, 8)
Initial potential from superposition of free atoms
starting charge 83.94556, renormalised to 84.00000
Starting wfc are 168 randomized atomic wfcs
total cpu time spent up to now is 7.8 secs
per-process dynamical memory: 76.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.15E-04, avg # of iterations = 4.0
total cpu time spent up to now is 32.4 secs
total energy = -435.12893940 Ry
Harris-Foulkes estimate = -435.24888262 Ry
estimated scf accuracy < 0.24134746 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.87E-04, avg # of iterations = 4.6
total cpu time spent up to now is 46.2 secs
total energy = -435.14592269 Ry
Harris-Foulkes estimate = -435.26286904 Ry
estimated scf accuracy < 0.23077493 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.75E-04, avg # of iterations = 2.5
total cpu time spent up to now is 57.4 secs
total energy = -435.20083056 Ry
Harris-Foulkes estimate = -435.20918211 Ry
estimated scf accuracy < 0.02026861 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-05, avg # of iterations = 2.6
total cpu time spent up to now is 68.7 secs
total energy = -435.20536118 Ry
Harris-Foulkes estimate = -435.20647347 Ry
estimated scf accuracy < 0.00281483 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.35E-06, avg # of iterations = 3.2
total cpu time spent up to now is 80.0 secs
total energy = -435.20583781 Ry
Harris-Foulkes estimate = -435.20586131 Ry
estimated scf accuracy < 0.00006284 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.48E-08, avg # of iterations = 3.2
total cpu time spent up to now is 92.4 secs
total energy = -435.20585520 Ry
Harris-Foulkes estimate = -435.20585530 Ry
estimated scf accuracy < 0.00000284 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-09, avg # of iterations = 3.9
total cpu time spent up to now is 105.9 secs
total energy = -435.20585599 Ry
Harris-Foulkes estimate = -435.20585660 Ry
estimated scf accuracy < 0.00000141 Ry
iteration # 8 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 116.2 secs
total energy = -435.20585629 Ry
Harris-Foulkes estimate = -435.20585631 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 9 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.64E-11, avg # of iterations = 2.5
total cpu time spent up to now is 127.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 43879 PWs) bands (ev):
-39.6925 -39.6925 -39.6925 -39.6925 -39.6880 -39.6880 -39.6880 -39.6880
-29.0041 -29.0041 -29.0011 -29.0011 -28.9995 -28.9995 -28.9965 -28.9965
-11.8623 -11.8623 -11.8464 -11.8464 -11.8356 -11.8356 -11.8151 -11.8151
-10.7545 -10.7545 -10.7369 -10.7369 -10.7218 -10.7218 -10.7134 -10.7134
-10.6999 -10.6999 -10.6849 -10.6849 -10.6782 -10.6782 -10.6561 -10.6561
-4.2421 -4.2421 -4.0125 -4.0125 -2.3556 -2.3556 -2.1380 -2.1380
-1.8283 -1.8283 -1.7712 -1.7712 1.0582 1.0582 1.0960 1.0960
2.3875 2.3875 2.7362 2.7362 3.1243 3.1243 3.2599 3.2599
4.4944 4.4944 4.6329 4.6329 4.9036 4.9036 5.1303 5.1303
5.2382 5.2382 5.5120 5.5120 5.8363 5.8363 5.9192 5.9192
5.9430 5.9430 6.5211 6.5211 7.1101 7.1101 7.2041 7.2041
7.6685 7.6685 8.0882 8.0882 8.2051 8.2051 8.2677 8.2677
8.4657 8.4657 8.7304 8.7304
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1287 ( 43842 PWs) bands (ev):
-39.6925 -39.6925 -39.6925 -39.6925 -39.6880 -39.6880 -39.6880 -39.6880
-29.0036 -29.0036 -29.0023 -29.0023 -28.9983 -28.9983 -28.9970 -28.9970
-11.8599 -11.8599 -11.8531 -11.8531 -11.8277 -11.8277 -11.8187 -11.8187
-10.7517 -10.7517 -10.7438 -10.7438 -10.7171 -10.7171 -10.7139 -10.7139
-10.6972 -10.6972 -10.6905 -10.6905 -10.6709 -10.6709 -10.6608 -10.6608
-4.1902 -4.1902 -4.0761 -4.0761 -2.2889 -2.2889 -2.1792 -2.1792
-1.8220 -1.8220 -1.7956 -1.7956 1.0923 1.0923 1.1040 1.1040
2.4723 2.4723 2.5681 2.5681 3.1439 3.1439 3.1891 3.1891
4.6659 4.6659 4.6739 4.6739 4.7941 4.7941 5.2992 5.2992
5.3169 5.3169 5.3902 5.3902 5.7666 5.7666 5.9292 5.9292
5.9416 5.9416 6.2423 6.2423 7.1797 7.1797 7.4812 7.4812
7.5333 7.5333 8.0080 8.0080 8.1000 8.1000 8.1616 8.1616
8.6866 8.6866 8.8344 8.8344
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.2734 0.2734 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2081-0.0000 ( 43830 PWs) bands (ev):
-39.6925 -39.6925 -39.6925 -39.6925 -39.6880 -39.6880 -39.6880 -39.6880
-29.0030 -29.0030 -29.0007 -29.0007 -29.0000 -29.0000 -28.9977 -28.9977
-11.8559 -11.8559 -11.8426 -11.8426 -11.8392 -11.8392 -11.8236 -11.8236
-10.7513 -10.7513 -10.7372 -10.7372 -10.7260 -10.7260 -10.7101 -10.7101
-10.7010 -10.7010 -10.6854 -10.6854 -10.6743 -10.6743 -10.6621 -10.6621
-3.9428 -3.9428 -3.7282 -3.7282 -3.1437 -3.1437 -2.9755 -2.9755
-1.1404 -1.1404 -0.8082 -0.8082 -0.0495 -0.0495 0.4406 0.4406
3.2510 3.2510 3.3235 3.3235 3.8140 3.8140 4.1584 4.1584
4.2388 4.2388 4.6292 4.6292 4.8782 4.8782 4.9205 4.9205
4.9682 4.9682 5.2762 5.2762 5.4175 5.4175 5.4782 5.4782
6.6911 6.6911 6.9752 6.9752 7.0486 7.0486 7.4281 7.4281
7.5445 7.5445 7.7523 7.7523 7.8489 7.8489 8.1092 8.1092
8.4076 8.4076 8.4595 8.4595
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2081 0.1287 ( 43848 PWs) bands (ev):
-39.6925 -39.6925 -39.6925 -39.6925 -39.6880 -39.6880 -39.6880 -39.6880
-29.0026 -29.0026 -29.0017 -29.0017 -28.9990 -28.9990 -28.9980 -28.9980
-11.8540 -11.8540 -11.8487 -11.8487 -11.8325 -11.8325 -11.8261 -11.8261
-10.7482 -10.7482 -10.7412 -10.7412 -10.7229 -10.7229 -10.7153 -10.7153
-10.6964 -10.6964 -10.6898 -10.6898 -10.6697 -10.6697 -10.6641 -10.6641
-3.8944 -3.8944 -3.7879 -3.7879 -3.1015 -3.1015 -3.0179 -3.0179
-1.0568 -1.0568 -0.8911 -0.8911 0.0707 0.0707 0.3142 0.3142
3.2120 3.2120 3.3167 3.3167 3.9583 3.9583 4.1085 4.1085
4.4717 4.4717 4.6585 4.6585 4.7432 4.7432 4.8259 4.8259
5.1040 5.1040 5.1915 5.1915 5.2432 5.2432 5.3574 5.3574
6.6862 6.6862 6.8903 6.8903 7.1641 7.1641 7.4893 7.4893
7.5617 7.5617 7.8279 7.8279 8.0163 8.0163 8.1755 8.1755
8.2124 8.2124 8.4664 8.4665
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0000-0.0000 ( 43791 PWs) bands (ev):
-39.6920 -39.6920 -39.6920 -39.6920 -39.6884 -39.6884 -39.6884 -39.6884
-29.0027 -29.0027 -29.0002 -29.0002 -28.9982 -28.9982 -28.9957 -28.9957
-11.8655 -11.8655 -11.8536 -11.8536 -11.8426 -11.8426 -11.8270 -11.8270
-10.7529 -10.7529 -10.7396 -10.7396 -10.7354 -10.7354 -10.7311 -10.7311
-10.7208 -10.7208 -10.7042 -10.7042 -10.6755 -10.6755 -10.6547 -10.6547
-4.1011 -4.1011 -3.9093 -3.9093 -2.2812 -2.2812 -2.0985 -2.0985
-1.8421 -1.8421 -1.7949 -1.7949 1.1258 1.1258 1.1602 1.1602
2.6961 2.6961 2.7699 2.7699 3.1442 3.1442 3.3962 3.3962
3.7276 3.7276 3.8022 3.8022 4.7754 4.7754 4.9231 4.9231
5.2284 5.2284 5.3726 5.3726 5.3848 5.3848 5.5223 5.5223
5.6255 5.6255 5.6732 5.6732 7.1710 7.1710 7.2332 7.2332
7.3407 7.3407 8.3399 8.3399 8.3927 8.3927 8.5338 8.5338
8.7167 8.7167 8.8959 8.8960
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0000 0.1287 ( 43843 PWs) bands (ev):
-39.6920 -39.6920 -39.6920 -39.6920 -39.6884 -39.6884 -39.6884 -39.6884
-29.0023 -29.0023 -29.0012 -29.0012 -28.9972 -28.9972 -28.9962 -28.9962
-11.8636 -11.8636 -11.8583 -11.8583 -11.8369 -11.8369 -11.8298 -11.8298
-10.7517 -10.7517 -10.7397 -10.7397 -10.7363 -10.7363 -10.7316 -10.7316
-10.7199 -10.7199 -10.7067 -10.7067 -10.6696 -10.6696 -10.6585 -10.6585
-4.0571 -4.0571 -3.9617 -3.9617 -2.2262 -2.2262 -2.1340 -2.1340
-1.8370 -1.8370 -1.8150 -1.8150 1.1518 1.1518 1.1662 1.1662
2.7166 2.7166 2.7248 2.7248 3.1366 3.1366 3.3204 3.3204
3.7819 3.7819 3.8089 3.8089 4.7528 4.7528 5.1355 5.1355
5.1480 5.1480 5.4057 5.4057 5.4664 5.4664 5.4876 5.4876
5.5334 5.5334 5.5497 5.5497 6.9276 6.9276 6.9847 6.9847
7.8338 7.8338 8.2197 8.2197 8.4511 8.4511 8.5747 8.5747
8.7895 8.7895 9.0566 9.0566
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2081-0.0000 ( 43834 PWs) bands (ev):
-39.6920 -39.6920 -39.6920 -39.6920 -39.6884 -39.6884 -39.6884 -39.6884
-29.0016 -29.0016 -28.9993 -28.9993 -28.9991 -28.9991 -28.9969 -28.9969
-11.8603 -11.8603 -11.8509 -11.8509 -11.8449 -11.8449 -11.8337 -11.8337
-10.7575 -10.7575 -10.7462 -10.7462 -10.7398 -10.7398 -10.7246 -10.7246
-10.7098 -10.7098 -10.6920 -10.6920 -10.6802 -10.6802 -10.6649 -10.6649
-3.8349 -3.8349 -3.6573 -3.6573 -3.1013 -3.1013 -2.9642 -2.9642
-1.0080 -1.0080 -0.7281 -0.7281 0.1094 0.1094 0.5319 0.5319
3.2450 3.2450 3.3818 3.3818 3.8028 3.8028 3.8299 3.8299
4.0952 4.0952 4.2450 4.2450 4.3199 4.3199 4.4356 4.4356
4.8368 4.8368 4.8631 4.8631 5.3022 5.3022 5.5092 5.5092
5.9428 5.9428 6.4281 6.4281 6.5029 6.5029 7.0035 7.0035
7.4383 7.4383 7.6229 7.6229 7.7142 7.7142 8.0845 8.0845
8.4802 8.4802 8.6449 8.6449
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2081 0.1287 ( 43827 PWs) bands (ev):
-39.6920 -39.6920 -39.6920 -39.6920 -39.6884 -39.6884 -39.6884 -39.6884
-29.0012 -29.0012 -29.0004 -29.0004 -28.9980 -28.9980 -28.9972 -28.9972
-11.8588 -11.8588 -11.8547 -11.8547 -11.8406 -11.8406 -11.8356 -11.8356
-10.7557 -10.7557 -10.7499 -10.7499 -10.7349 -10.7349 -10.7279 -10.7279
-10.7075 -10.7075 -10.6977 -10.6977 -10.6745 -10.6745 -10.6668 -10.6668
-3.7943 -3.7943 -3.7060 -3.7060 -3.0665 -3.0665 -2.9983 -2.9983
-0.9385 -0.9385 -0.7989 -0.7989 0.2113 0.2113 0.4214 0.4214
3.2735 3.2735 3.3781 3.3781 3.8743 3.8743 3.9483 3.9483
4.0678 4.0678 4.1251 4.1251 4.4354 4.4354 4.5547 4.5547
4.7498 4.7498 4.8208 4.8208 5.1337 5.1337 5.2183 5.2183
6.0466 6.0466 6.2741 6.2741 6.6021 6.6021 6.9548 6.9548
7.3340 7.3340 7.5802 7.5802 8.1852 8.1852 8.3734 8.3734
8.5749 8.5749 8.9100 8.9100
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0353 0.0353 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.0000-0.0000 ( 43780 PWs) bands (ev):
-39.6909 -39.6909 -39.6909 -39.6909 -39.6895 -39.6895 -39.6895 -39.6895
-29.0001 -29.0001 -28.9991 -28.9991 -28.9957 -28.9957 -28.9947 -28.9947
-11.8700 -11.8700 -11.8658 -11.8658 -11.8551 -11.8551 -11.8496 -11.8496
-10.7780 -10.7780 -10.7701 -10.7701 -10.7632 -10.7632 -10.7597 -10.7597
-10.7182 -10.7182 -10.7082 -10.7082 -10.6629 -10.6629 -10.6543 -10.6543
-3.8341 -3.8341 -3.7561 -3.7561 -2.1258 -2.1258 -2.0513 -2.0513
-1.8638 -1.8638 -1.8448 -1.8448 1.2495 1.2495 1.2654 1.2654
2.5076 2.5076 2.5141 2.5141 3.2241 3.2241 3.3618 3.3618
3.3981 3.3981 3.7281 3.7281 4.1745 4.1745 4.4245 4.4245
4.8936 4.8936 4.9162 4.9162 5.0901 5.0901 5.2850 5.2850
5.9016 5.9016 5.9183 5.9183 6.6199 6.6199 6.6233 6.6233
7.2614 7.2614 7.4479 7.4479 8.2834 8.2834 8.3338 8.3338
8.3738 8.3738 8.5307 8.5307
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.0000 0.1287 ( 43760 PWs) bands (ev):
-39.6909 -39.6909 -39.6909 -39.6909 -39.6895 -39.6895 -39.6895 -39.6895
-28.9999 -28.9999 -28.9994 -28.9994 -28.9954 -28.9954 -28.9949 -28.9949
-11.8692 -11.8692 -11.8671 -11.8671 -11.8535 -11.8535 -11.8508 -11.8508
-10.7758 -10.7758 -10.7713 -10.7713 -10.7640 -10.7640 -10.7602 -10.7602
-10.7166 -10.7166 -10.7105 -10.7105 -10.6605 -10.6605 -10.6559 -10.6559
-3.8150 -3.8150 -3.7761 -3.7761 -2.1067 -2.1067 -2.0693 -2.0693
-1.8608 -1.8608 -1.8514 -1.8514 1.2557 1.2557 1.2646 1.2646
2.6029 2.6029 2.6074 2.6074 3.0563 3.0563 3.0786 3.0786
3.6431 3.6431 3.7789 3.7789 4.1755 4.1755 4.3375 4.3375
4.8885 4.8885 4.9190 4.9190 5.2424 5.2424 5.2832 5.2832
5.8695 5.8695 5.9026 5.9026 6.2297 6.2297 6.2625 6.2625
7.8868 7.8868 8.0340 8.0340 8.3379 8.3379 8.3509 8.3509
8.6513 8.6513 8.6619 8.6619
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.4880 0.4880 0.0788 0.0788
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2081-0.0000 ( 43809 PWs) bands (ev):
-39.6909 -39.6909 -39.6909 -39.6909 -39.6895 -39.6895 -39.6895 -39.6895
-28.9990 -28.9990 -28.9980 -28.9980 -28.9968 -28.9968 -28.9958 -28.9958
-11.8665 -11.8665 -11.8625 -11.8625 -11.8579 -11.8579 -11.8534 -11.8534
-10.7787 -10.7787 -10.7731 -10.7731 -10.7686 -10.7686 -10.7629 -10.7629
-10.7005 -10.7005 -10.6921 -10.6921 -10.6730 -10.6730 -10.6654 -10.6654
-3.6326 -3.6326 -3.5619 -3.5619 -3.0171 -3.0171 -2.9640 -2.9640
-0.7419 -0.7419 -0.6260 -0.6260 0.4707 0.4707 0.6546 0.6546
2.8550 2.8550 2.9367 2.9367 3.6664 3.6664 3.6906 3.6906
3.8608 3.8608 3.8808 3.8808 3.9908 3.9908 4.0941 4.0941
4.7770 4.7770 4.8135 4.8135 4.9891 4.9891 5.1203 5.1203
5.2476 5.2476 5.4305 5.4305 5.6995 5.6995 5.9502 5.9502
7.8506 7.8506 7.8950 7.8950 7.9286 7.9286 8.1037 8.1037
8.7046 8.7046 9.1121 9.1121
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.4000 0.2081 0.1287 ( 43798 PWs) bands (ev):
-39.6909 -39.6909 -39.6909 -39.6909 -39.6895 -39.6895 -39.6895 -39.6895
-28.9988 -28.9988 -28.9984 -28.9984 -28.9964 -28.9964 -28.9960 -28.9960
-11.8658 -11.8658 -11.8639 -11.8639 -11.8564 -11.8564 -11.8542 -11.8542
-10.7783 -10.7783 -10.7761 -10.7761 -10.7653 -10.7653 -10.7628 -10.7628
-10.6997 -10.6997 -10.6951 -10.6951 -10.6704 -10.6704 -10.6665 -10.6665
-3.6154 -3.6154 -3.5801 -3.5801 -3.0038 -3.0038 -2.9773 -2.9773
-0.7151 -0.7151 -0.6572 -0.6572 0.5135 0.5135 0.6051 0.6051
2.9577 2.9577 3.0058 3.0058 3.6402 3.6402 3.6883 3.6883
3.8028 3.8028 3.8277 3.8277 4.0652 4.0652 4.1169 4.1169
4.6595 4.6595 4.7714 4.7714 4.7992 4.7992 4.9617 4.9617
5.2587 5.2587 5.3556 5.3556 5.9715 5.9715 6.1690 6.1690
7.5314 7.5314 7.8230 7.8230 8.0677 8.0677 8.3634 8.3634
8.8846 8.8846 9.0660 9.0660
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9880 0.9880
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 6.2290 ev
! total energy = -435.20585632 Ry
Harris-Foulkes estimate = -435.20585632 Ry
estimated scf accuracy < 4.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -90.80326183 Ry
hartree contribution = 66.69851984 Ry
xc contribution = -141.31923506 Ry
ewald contribution = -269.78157759 Ry
smearing contrib. (-TS) = -0.00030167 Ry
convergence has been achieved in 9 iterations
Writing output data file SrLiGe2.save
init_run : 5.72s CPU 5.88s WALL ( 1 calls)
electrons : 117.72s CPU 119.88s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.18s CPU 5.25s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 102.27s CPU 103.46s WALL ( 10 calls)
sum_band : 14.18s CPU 14.73s WALL ( 10 calls)
v_of_rho : 0.11s CPU 0.12s WALL ( 10 calls)
v_h : 0.00s CPU 0.01s WALL ( 10 calls)
v_xc : 0.10s CPU 0.11s WALL ( 10 calls)
newd : 1.08s CPU 1.54s WALL ( 10 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.52s CPU 0.51s WALL ( 252 calls)
cegterg : 95.80s CPU 96.95s WALL ( 120 calls)
Called by sum_band:
sum_band:bec : 0.76s CPU 0.74s WALL ( 120 calls)
addusdens : 0.77s CPU 1.21s WALL ( 10 calls)
Called by *egterg:
h_psi : 67.84s CPU 68.48s WALL ( 540 calls)
s_psi : 5.06s CPU 5.04s WALL ( 540 calls)
g_psi : 0.12s CPU 0.16s WALL ( 408 calls)
cdiaghg : 12.98s CPU 12.99s WALL ( 516 calls)
cegterg:over : 5.24s CPU 5.22s WALL ( 408 calls)
cegterg:upda : 4.33s CPU 4.35s WALL ( 408 calls)
cegterg:last : 1.66s CPU 1.67s WALL ( 120 calls)
cdiaghg:chol : 0.49s CPU 0.53s WALL ( 516 calls)
cdiaghg:inve : 0.40s CPU 0.38s WALL ( 516 calls)
cdiaghg:para : 0.88s CPU 0.81s WALL ( 1032 calls)
Called by h_psi:
h_psi:vloc : 57.63s CPU 58.23s WALL ( 540 calls)
h_psi:vnl : 9.80s CPU 9.84s WALL ( 540 calls)
add_vuspsi : 4.82s CPU 4.88s WALL ( 540 calls)
General routines
calbec : 6.63s CPU 6.64s WALL ( 660 calls)
fft : 0.23s CPU 0.23s WALL ( 192 calls)
fftw : 65.13s CPU 65.81s WALL ( 159336 calls)
Parallel routines
fft_scatter : 35.64s CPU 36.23s WALL ( 159528 calls)
PWSCF : 2m14.45s CPU 2m19.25s WALL
This run was terminated on: 21: 1:32 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=