mirror of https://gitlab.com/QEF/q-e.git
624 lines
27 KiB
Plaintext
624 lines
27 KiB
Plaintext
--------------------------------------------------------------------------
|
|
[[26023,1],0]: A high-performance Open MPI point-to-point messaging module
|
|
was unable to find any relevant network interfaces:
|
|
|
|
Module: OpenFabrics (openib)
|
|
Host: magneto
|
|
|
|
Another transport will be used instead, although this may result in
|
|
lower performance.
|
|
--------------------------------------------------------------------------
|
|
|
|
Program PWSCF v.6.3rc starts on 19Jun2018 at 15:13:56
|
|
|
|
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:
|
|
./si.save/
|
|
|
|
|
|
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 211 211 85 2109 2109 531
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 20
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
Non magnetic calculation with spin-orbit
|
|
|
|
|
|
celldm(1)= 10.262000 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:
|
|
./Si_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 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
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08550 Si( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
(note: 24 additional sym.ops. were found but ignored
|
|
their fractional translations are incommensurate with FFT grid)
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 64
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250
|
|
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0156250
|
|
k( 4) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0156250
|
|
k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250
|
|
k( 6) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0156250
|
|
k( 7) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0156250
|
|
k( 8) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0156250
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250
|
|
k( 10) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0156250
|
|
k( 11) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0156250
|
|
k( 12) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0156250
|
|
k( 13) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0156250
|
|
k( 14) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0156250
|
|
k( 15) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0156250
|
|
k( 16) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0156250
|
|
k( 17) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250
|
|
k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 19) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0156250
|
|
k( 20) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0156250
|
|
k( 21) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0156250
|
|
k( 22) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250
|
|
k( 23) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250
|
|
k( 24) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0156250
|
|
k( 25) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0156250
|
|
k( 26) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0156250
|
|
k( 27) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0156250
|
|
k( 28) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0156250
|
|
k( 29) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0156250
|
|
k( 30) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0156250
|
|
k( 31) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0156250
|
|
k( 32) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0156250
|
|
k( 33) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0156250
|
|
k( 34) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0156250
|
|
k( 35) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 36) = ( -1.2500000 0.2500000 -0.2500000), wk = 0.0156250
|
|
k( 37) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0156250
|
|
k( 38) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250
|
|
k( 39) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0156250
|
|
k( 40) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0156250
|
|
k( 41) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0156250
|
|
k( 42) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0156250
|
|
k( 43) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0156250
|
|
k( 44) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0156250
|
|
k( 45) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0156250
|
|
k( 46) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0156250
|
|
k( 47) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0156250
|
|
k( 48) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0156250
|
|
k( 49) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0156250
|
|
k( 50) = ( -1.0000000 -0.5000000 0.5000000), wk = 0.0156250
|
|
k( 51) = ( -1.2500000 -0.2500000 0.2500000), wk = 0.0156250
|
|
k( 52) = ( -1.5000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 53) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0156250
|
|
k( 54) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0156250
|
|
k( 55) = ( -1.0000000 0.0000000 0.5000000), wk = 0.0156250
|
|
k( 56) = ( -1.2500000 0.2500000 0.2500000), wk = 0.0156250
|
|
k( 57) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0156250
|
|
k( 58) = ( -0.5000000 0.0000000 1.0000000), wk = 0.0156250
|
|
k( 59) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0156250
|
|
k( 60) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0156250
|
|
k( 61) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0156250
|
|
k( 62) = ( -0.2500000 0.2500000 1.2500000), wk = 0.0156250
|
|
k( 63) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0156250
|
|
k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0156250
|
|
|
|
Dense grid: 2109 G-vectors FFT dimensions: ( 18, 18, 18)
|
|
|
|
Estimated max dynamical RAM per process > 6.24 MB
|
|
|
|
The potential is recalculated from file :
|
|
./si.save/charge-density.dat
|
|
|
|
Starting wfcs are 16 randomized atomic wfcs + 4 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-12, avg # of iterations = 25.1
|
|
|
|
total cpu time spent up to now is 17.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 283 PWs) bands (ev):
|
|
|
|
-5.6945 -5.6945 6.2547 6.2547 6.3028 6.3028 6.3028 6.3028
|
|
8.8109 8.8109 8.8460 8.8460 8.8460 8.8460 9.6890 9.6890
|
|
14.1438 14.1438 14.1438 14.1438
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 274 PWs) bands (ev):
|
|
|
|
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
|
|
8.3379 8.3379 9.7845 9.7845 9.8063 9.8063 13.2222 13.2222
|
|
13.5775 13.5775 13.5804 13.5804
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 266 PWs) bands (ev):
|
|
|
|
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
|
|
7.8713 7.8713 9.6305 9.6305 9.6452 9.6452 14.0232 14.0232
|
|
17.0522 17.0522 17.0525 17.0525
|
|
|
|
k =-0.7500 0.7500-0.7500 ( 274 PWs) bands (ev):
|
|
|
|
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
|
|
8.3379 8.3379 9.7845 9.7845 9.8063 9.8063 13.2222 13.2222
|
|
13.5775 13.5775 13.5804 13.5804
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 274 PWs) bands (ev):
|
|
|
|
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
|
|
8.3379 8.3379 9.7845 9.7845 9.8063 9.8063 13.2222 13.2222
|
|
13.5775 13.5775 13.5804 13.5804
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 258 PWs) bands (ev):
|
|
|
|
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
|
|
7.4193 7.4193 9.4641 9.4641 12.0759 12.0759 12.0785 12.0785
|
|
14.4325 14.4325 15.3732 15.3732
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.5000 1.0000-0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 266 PWs) bands (ev):
|
|
|
|
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
|
|
7.8713 7.8713 9.6305 9.6305 9.6452 9.6452 14.0232 14.0232
|
|
17.0522 17.0522 17.0525 17.0525
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 254 PWs) bands (ev):
|
|
|
|
-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
|
|
7.0141 7.0141 7.0141 7.0141 16.4082 16.4082 16.4082 16.4082
|
|
17.5263 17.5263 17.5263 17.5263
|
|
|
|
k =-0.2500 1.2500-0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k = 0.7500 0.7500 0.7500 ( 274 PWs) bands (ev):
|
|
|
|
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
|
|
8.3379 8.3379 9.7845 9.7845 9.8063 9.8063 13.2222 13.2222
|
|
13.5775 13.5775 13.5804 13.5804
|
|
|
|
k = 0.5000 1.0000 0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k = 0.2500 1.2500 0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k = 0.0000 1.5000 0.0000 ( 258 PWs) bands (ev):
|
|
|
|
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
|
|
7.4193 7.4193 9.4641 9.4641 12.0759 12.0759 12.0785 12.0785
|
|
14.4325 14.4325 15.3732 15.3732
|
|
|
|
k =-0.2500-0.2500 0.2500 ( 274 PWs) bands (ev):
|
|
|
|
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
|
|
8.3379 8.3379 9.7845 9.7845 9.8063 9.8063 13.2222 13.2222
|
|
13.5775 13.5775 13.5804 13.5804
|
|
|
|
k =-0.5000 0.0000 0.0000 ( 258 PWs) bands (ev):
|
|
|
|
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
|
|
7.4193 7.4193 9.4641 9.4641 12.0759 12.0759 12.0785 12.0785
|
|
14.4325 14.4325 15.3732 15.3732
|
|
|
|
k =-0.7500 0.2500-0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-1.0000 0.5000-0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k = 0.0000 0.0000 0.5000 ( 258 PWs) bands (ev):
|
|
|
|
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
|
|
7.4193 7.4193 9.4641 9.4641 12.0759 12.0759 12.0785 12.0785
|
|
14.4325 14.4325 15.3732 15.3732
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 274 PWs) bands (ev):
|
|
|
|
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
|
|
8.3379 8.3379 9.7845 9.7845 9.8063 9.8063 13.2222 13.2222
|
|
13.5775 13.5775 13.5804 13.5804
|
|
|
|
k =-0.5000 0.5000 0.0000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k =-0.7500 0.7500-0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k = 0.0000 0.5000 0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k =-0.2500 0.7500 0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.5000 1.0000 0.0000 ( 264 PWs) bands (ev):
|
|
|
|
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
|
|
10.5978 10.5978 10.5980 10.5980 11.2999 11.2999 11.3165 11.3165
|
|
16.9829 16.9829 17.0008 17.0008
|
|
|
|
k = 0.5000 0.5000 1.0000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k = 0.2500 0.7500 0.7500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k = 0.0000 1.0000 0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
|
|
10.5978 10.5978 10.5980 10.5980 11.2999 11.2999 11.3165 11.3165
|
|
16.9829 16.9829 17.0008 17.0008
|
|
|
|
k =-0.2500 1.2500 0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 266 PWs) bands (ev):
|
|
|
|
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
|
|
7.8713 7.8713 9.6305 9.6305 9.6452 9.6452 14.0232 14.0232
|
|
17.0522 17.0522 17.0525 17.0525
|
|
|
|
k =-0.7500-0.2500 0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 254 PWs) bands (ev):
|
|
|
|
-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
|
|
7.0141 7.0141 7.0141 7.0141 16.4082 16.4082 16.4082 16.4082
|
|
17.5263 17.5263 17.5263 17.5263
|
|
|
|
k =-1.2500 0.2500-0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.2500-0.2500 0.7500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.5000 0.0000 0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-1.0000 0.5000 0.0000 ( 264 PWs) bands (ev):
|
|
|
|
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
|
|
10.5978 10.5978 10.5980 10.5980 11.2999 11.2999 11.3165 11.3165
|
|
16.9829 16.9829 17.0008 17.0008
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 254 PWs) bands (ev):
|
|
|
|
-1.5268 -1.5268 -1.5268 -1.5268 3.4083 3.4083 3.4083 3.4083
|
|
7.0141 7.0141 7.0141 7.0141 16.4082 16.4082 16.4082 16.4082
|
|
17.5263 17.5263 17.5263 17.5263
|
|
|
|
k =-0.2500 0.2500 0.7500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 266 PWs) bands (ev):
|
|
|
|
-3.3499 -3.3499 -0.6989 -0.6989 5.0558 5.0558 5.0875 5.0875
|
|
7.8713 7.8713 9.6305 9.6305 9.6452 9.6452 14.0232 14.0232
|
|
17.0522 17.0522 17.0525 17.0525
|
|
|
|
k =-0.7500 0.7500 0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k = 0.2500 0.2500 1.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k = 0.0000 0.5000 1.0000 ( 264 PWs) bands (ev):
|
|
|
|
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
|
|
10.5978 10.5978 10.5980 10.5980 11.2999 11.2999 11.3165 11.3165
|
|
16.9829 16.9829 17.0008 17.0008
|
|
|
|
k =-0.2500 0.7500 0.7500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.5000 1.0000 0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k =-0.7500-0.7500 0.7500 ( 274 PWs) bands (ev):
|
|
|
|
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
|
|
8.3379 8.3379 9.7845 9.7845 9.8063 9.8063 13.2222 13.2222
|
|
13.5775 13.5775 13.5804 13.5804
|
|
|
|
k =-1.0000-0.5000 0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k =-1.2500-0.2500 0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-1.5000 0.0000 0.0000 ( 258 PWs) bands (ev):
|
|
|
|
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
|
|
7.4193 7.4193 9.4641 9.4641 12.0759 12.0759 12.0785 12.0785
|
|
14.4325 14.4325 15.3732 15.3732
|
|
|
|
k =-0.5000-0.5000 1.0000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k =-0.7500-0.2500 0.7500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-1.0000 0.0000 0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
|
|
10.5978 10.5978 10.5980 10.5980 11.2999 11.2999 11.3165 11.3165
|
|
16.9829 16.9829 17.0008 17.0008
|
|
|
|
k =-1.2500 0.2500 0.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.2500-0.2500 1.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.5000 0.0000 1.0000 ( 264 PWs) bands (ev):
|
|
|
|
-1.3723 -1.3723 -1.3667 -1.3667 2.4008 2.4008 2.4137 2.4137
|
|
10.5978 10.5978 10.5980 10.5980 11.2999 11.2999 11.3165 11.3165
|
|
16.9829 16.9829 17.0008 17.0008
|
|
|
|
k =-0.7500 0.2500 0.7500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-1.0000 0.5000 0.5000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k = 0.0000 0.0000 1.5000 ( 258 PWs) bands (ev):
|
|
|
|
-4.5966 -4.5966 2.7789 2.7789 4.3736 4.3736 4.3820 4.3820
|
|
7.4193 7.4193 9.4641 9.4641 12.0759 12.0759 12.0785 12.0785
|
|
14.4325 14.4325 15.3732 15.3732
|
|
|
|
k =-0.2500 0.2500 1.2500 ( 262 PWs) bands (ev):
|
|
|
|
-2.9590 -2.9590 -0.1013 -0.1013 2.7312 2.7312 4.0590 4.0590
|
|
7.8248 7.8248 10.7767 10.7767 12.0702 12.0702 12.2476 12.2476
|
|
16.5585 16.5585 16.9903 16.9903
|
|
|
|
k =-0.5000 0.5000 1.0000 ( 264 PWs) bands (ev):
|
|
|
|
-3.6396 -3.6396 0.8060 0.8060 2.5087 2.5087 4.9408 4.9408
|
|
8.7590 8.7590 11.0792 11.0792 11.4849 11.4849 12.4555 12.4555
|
|
12.8440 12.8440 15.9765 15.9765
|
|
|
|
k =-0.7500 0.7500 0.7500 ( 274 PWs) bands (ev):
|
|
|
|
-4.8874 -4.8874 2.3497 2.3497 5.4991 5.4991 5.5304 5.5304
|
|
8.3379 8.3379 9.7845 9.7845 9.8063 9.8063 13.2222 13.2222
|
|
13.5775 13.5775 13.5804 13.5804
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3028 7.0141
|
|
|
|
Writing output data file si.save/
|
|
|
|
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
electrons : 16.54s CPU 16.72s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 16.54s CPU 16.72s WALL ( 1 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 64 calls)
|
|
cegterg : 15.27s CPU 15.43s WALL ( 108 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 11.97s CPU 12.07s WALL ( 1779 calls)
|
|
g_psi : 0.12s CPU 0.13s WALL ( 1607 calls)
|
|
cdiaghg : 2.08s CPU 2.10s WALL ( 1671 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 11.95s CPU 12.03s WALL ( 1779 calls)
|
|
h_psi:calbec : 0.46s CPU 0.46s WALL ( 1779 calls)
|
|
vloc_psi : 10.76s CPU 10.82s WALL ( 1779 calls)
|
|
add_vuspsi : 0.73s CPU 0.74s WALL ( 1779 calls)
|
|
|
|
General routines
|
|
calbec : 0.45s CPU 0.45s WALL ( 1779 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 18 calls)
|
|
fftw : 9.90s CPU 9.96s WALL ( 85988 calls)
|
|
davcio : 0.00s CPU 0.01s WALL ( 128 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 16.93s CPU 17.15s WALL
|
|
|
|
|
|
This run was terminated on: 15:14:14 19Jun2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|