scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PW/examples/gatefield/reference/single_+0.10_nobarrier.band...

1546 lines
62 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.1 (svn rev. 13719M) starts on 16Aug2017 at 19: 5:24
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
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
Presently symmetry can be used with gate field
setting verbosity to high
CAREFULLY CHECK ALL SYMMETRIES
Atomic positions and unit cell read from directory:
/home/paulatto/ESPRESSO/espresso/tempdir/single_+0.10_nob.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 253 124 37 77613 26474 4395
Max 255 125 38 77637 26515 4426
Sum 1015 499 151 310487 105989 17667
bravais-lattice index = 4
lattice parameter (alat) = 5.9716 a.u.
unit-cell volume = 2213.0132 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 25.90
number of Kohn-Sham states= 17
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 410.0000 Ry
Exchange-correlation = LDA ( 1 1 0 0 0 0)
celldm(1)= 5.971600 celldm(2)= 0.000000 celldm(3)= 12.000000
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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 12.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.083333 )
PseudoPot. # 1 for Mo read from file:
/home/paulatto/ESPRESSO/espresso/pseudo/Mo.pz-spn-rrkjus_psl.0.2.UPF
MD5 check sum: eb5f43d7a06f715026d610376b4afbda
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1229 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for S read from file:
/home/paulatto/ESPRESSO/espresso/pseudo/S.pz-n-rrkjus_psl.0.1.UPF
MD5 check sum: 1eb24ea67d91081aec053955589b9402
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1151 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
Mo 14.00 95.94000 Mo( 1.00)
S 6.00 32.06600 S( 1.00)
6 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 = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group C_3v (3m)
there are 3 classes
the character table:
E 2C3 3s_v
A_1 1.00 1.00 1.00
A_2 1.00 1.00 -1.00
E 2.00 -1.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2C3 2 3
120 deg rotation - cryst. axis [0,0,1]
3s_v 4 5 6
inv. 180 deg rotation - cart. axis [1,0,0]
Cartesian axes
site n. atom positions (alat units)
1 S tau( 1) = ( 0.5000000 0.2886751 2.5000000 )
2 Mo tau( 2) = ( 0.0000000 0.5773503 2.9870834 )
3 S tau( 3) = ( 0.0000000 -0.5773503 3.4748355 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 S tau( 1) = ( 0.6666667 0.3333333 0.2083333 )
2 Mo tau( 2) = ( 0.3333333 0.6666667 0.2489236 )
3 S tau( 3) = ( -0.3333333 -0.6666667 0.2895696 )
number of k points= 109 gaussian smearing, width (Ry)= 0.0020
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0183486
k( 2) = ( 0.0151515 0.0087477 0.0000000), wk = 0.0183486
k( 3) = ( 0.0303030 0.0174955 0.0000000), wk = 0.0183486
k( 4) = ( 0.0454545 0.0262432 0.0000000), wk = 0.0183486
k( 5) = ( 0.0606061 0.0349909 0.0000000), wk = 0.0183486
k( 6) = ( 0.0757576 0.0437387 0.0000000), wk = 0.0183486
k( 7) = ( 0.0909091 0.0524864 0.0000000), wk = 0.0183486
k( 8) = ( 0.1060606 0.0612341 0.0000000), wk = 0.0183486
k( 9) = ( 0.1212121 0.0699819 0.0000000), wk = 0.0183486
k( 10) = ( 0.1363636 0.0787296 0.0000000), wk = 0.0183486
k( 11) = ( 0.1515152 0.0874773 0.0000000), wk = 0.0183486
k( 12) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0183486
k( 13) = ( 0.1818182 0.1049728 0.0000000), wk = 0.0183486
k( 14) = ( 0.1969697 0.1137205 0.0000000), wk = 0.0183486
k( 15) = ( 0.2121212 0.1224682 0.0000000), wk = 0.0183486
k( 16) = ( 0.2272727 0.1312160 0.0000000), wk = 0.0183486
k( 17) = ( 0.2424242 0.1399637 0.0000000), wk = 0.0183486
k( 18) = ( 0.2575758 0.1487114 0.0000000), wk = 0.0183486
k( 19) = ( 0.2727273 0.1574592 0.0000000), wk = 0.0183486
k( 20) = ( 0.2878788 0.1662069 0.0000000), wk = 0.0183486
k( 21) = ( 0.3030303 0.1749546 0.0000000), wk = 0.0183486
k( 22) = ( 0.3181818 0.1837024 0.0000000), wk = 0.0183486
k( 23) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0183486
k( 24) = ( 0.3484848 0.2011978 0.0000000), wk = 0.0183486
k( 25) = ( 0.3636364 0.2099456 0.0000000), wk = 0.0183486
k( 26) = ( 0.3787879 0.2186933 0.0000000), wk = 0.0183486
k( 27) = ( 0.3939394 0.2274410 0.0000000), wk = 0.0183486
k( 28) = ( 0.4090909 0.2361887 0.0000000), wk = 0.0183486
k( 29) = ( 0.4242424 0.2449365 0.0000000), wk = 0.0183486
k( 30) = ( 0.4393939 0.2536842 0.0000000), wk = 0.0183486
k( 31) = ( 0.4545455 0.2624319 0.0000000), wk = 0.0183486
k( 32) = ( 0.4696970 0.2711797 0.0000000), wk = 0.0183486
k( 33) = ( 0.4848485 0.2799274 0.0000000), wk = 0.0183486
k( 34) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0183486
k( 35) = ( 0.5066666 0.2771281 0.0000000), wk = 0.0183486
k( 36) = ( 0.5133333 0.2655811 0.0000000), wk = 0.0183486
k( 37) = ( 0.5199999 0.2540341 0.0000000), wk = 0.0183486
k( 38) = ( 0.5266666 0.2424871 0.0000000), wk = 0.0183486
k( 39) = ( 0.5333332 0.2309401 0.0000000), wk = 0.0183486
k( 40) = ( 0.5399998 0.2193931 0.0000000), wk = 0.0183486
k( 41) = ( 0.5466665 0.2078461 0.0000000), wk = 0.0183486
k( 42) = ( 0.5533331 0.1962991 0.0000000), wk = 0.0183486
k( 43) = ( 0.5599998 0.1847521 0.0000000), wk = 0.0183486
k( 44) = ( 0.5666664 0.1732051 0.0000000), wk = 0.0183486
k( 45) = ( 0.5733330 0.1616581 0.0000000), wk = 0.0183486
k( 46) = ( 0.5799997 0.1501111 0.0000000), wk = 0.0183486
k( 47) = ( 0.5866663 0.1385641 0.0000000), wk = 0.0183486
k( 48) = ( 0.5933330 0.1270171 0.0000000), wk = 0.0183486
k( 49) = ( 0.5999996 0.1154701 0.0000000), wk = 0.0183486
k( 50) = ( 0.6066662 0.1039230 0.0000000), wk = 0.0183486
k( 51) = ( 0.6133329 0.0923760 0.0000000), wk = 0.0183486
k( 52) = ( 0.6199995 0.0808290 0.0000000), wk = 0.0183486
k( 53) = ( 0.6266662 0.0692820 0.0000000), wk = 0.0183486
k( 54) = ( 0.6333328 0.0577350 0.0000000), wk = 0.0183486
k( 55) = ( 0.6399994 0.0461880 0.0000000), wk = 0.0183486
k( 56) = ( 0.6466661 0.0346410 0.0000000), wk = 0.0183486
k( 57) = ( 0.6533327 0.0230940 0.0000000), wk = 0.0183486
k( 58) = ( 0.6599994 0.0115470 0.0000000), wk = 0.0183486
k( 59) = ( 0.6666660 0.0000000 0.0000000), wk = 0.0183486
k( 60) = ( 0.6533327 0.0000000 0.0000000), wk = 0.0183486
k( 61) = ( 0.6399994 0.0000000 0.0000000), wk = 0.0183486
k( 62) = ( 0.6266660 0.0000000 0.0000000), wk = 0.0183486
k( 63) = ( 0.6133327 0.0000000 0.0000000), wk = 0.0183486
k( 64) = ( 0.5999994 0.0000000 0.0000000), wk = 0.0183486
k( 65) = ( 0.5866661 0.0000000 0.0000000), wk = 0.0183486
k( 66) = ( 0.5733328 0.0000000 0.0000000), wk = 0.0183486
k( 67) = ( 0.5599994 0.0000000 0.0000000), wk = 0.0183486
k( 68) = ( 0.5466661 0.0000000 0.0000000), wk = 0.0183486
k( 69) = ( 0.5333328 0.0000000 0.0000000), wk = 0.0183486
k( 70) = ( 0.5199995 0.0000000 0.0000000), wk = 0.0183486
k( 71) = ( 0.5066662 0.0000000 0.0000000), wk = 0.0183486
k( 72) = ( 0.4933328 0.0000000 0.0000000), wk = 0.0183486
k( 73) = ( 0.4799995 0.0000000 0.0000000), wk = 0.0183486
k( 74) = ( 0.4666662 0.0000000 0.0000000), wk = 0.0183486
k( 75) = ( 0.4533329 0.0000000 0.0000000), wk = 0.0183486
k( 76) = ( 0.4399996 0.0000000 0.0000000), wk = 0.0183486
k( 77) = ( 0.4266662 0.0000000 0.0000000), wk = 0.0183486
k( 78) = ( 0.4133329 0.0000000 0.0000000), wk = 0.0183486
k( 79) = ( 0.3999996 0.0000000 0.0000000), wk = 0.0183486
k( 80) = ( 0.3866663 0.0000000 0.0000000), wk = 0.0183486
k( 81) = ( 0.3733330 0.0000000 0.0000000), wk = 0.0183486
k( 82) = ( 0.3599996 0.0000000 0.0000000), wk = 0.0183486
k( 83) = ( 0.3466663 0.0000000 0.0000000), wk = 0.0183486
k( 84) = ( 0.3333330 0.0000000 0.0000000), wk = 0.0183486
k( 85) = ( 0.3199997 0.0000000 0.0000000), wk = 0.0183486
k( 86) = ( 0.3066664 0.0000000 0.0000000), wk = 0.0183486
k( 87) = ( 0.2933330 0.0000000 0.0000000), wk = 0.0183486
k( 88) = ( 0.2799997 0.0000000 0.0000000), wk = 0.0183486
k( 89) = ( 0.2666664 0.0000000 0.0000000), wk = 0.0183486
k( 90) = ( 0.2533331 0.0000000 0.0000000), wk = 0.0183486
k( 91) = ( 0.2399998 0.0000000 0.0000000), wk = 0.0183486
k( 92) = ( 0.2266664 0.0000000 0.0000000), wk = 0.0183486
k( 93) = ( 0.2133331 0.0000000 0.0000000), wk = 0.0183486
k( 94) = ( 0.1999998 0.0000000 0.0000000), wk = 0.0183486
k( 95) = ( 0.1866665 0.0000000 0.0000000), wk = 0.0183486
k( 96) = ( 0.1733332 0.0000000 0.0000000), wk = 0.0183486
k( 97) = ( 0.1599998 0.0000000 0.0000000), wk = 0.0183486
k( 98) = ( 0.1466665 0.0000000 0.0000000), wk = 0.0183486
k( 99) = ( 0.1333332 0.0000000 0.0000000), wk = 0.0183486
k( 100) = ( 0.1199999 0.0000000 0.0000000), wk = 0.0183486
k( 101) = ( 0.1066666 0.0000000 0.0000000), wk = 0.0183486
k( 102) = ( 0.0933332 0.0000000 0.0000000), wk = 0.0183486
k( 103) = ( 0.0799999 0.0000000 0.0000000), wk = 0.0183486
k( 104) = ( 0.0666666 0.0000000 0.0000000), wk = 0.0183486
k( 105) = ( 0.0533333 0.0000000 0.0000000), wk = 0.0183486
k( 106) = ( 0.0400000 0.0000000 0.0000000), wk = 0.0183486
k( 107) = ( 0.0266666 0.0000000 0.0000000), wk = 0.0183486
k( 108) = ( 0.0133333 0.0000000 0.0000000), wk = 0.0183486
k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0183486
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0183486
k( 2) = ( 0.0151515 0.0000000 0.0000000), wk = 0.0183486
k( 3) = ( 0.0303030 0.0000000 0.0000000), wk = 0.0183486
k( 4) = ( 0.0454545 0.0000000 0.0000000), wk = 0.0183486
k( 5) = ( 0.0606061 0.0000000 0.0000000), wk = 0.0183486
k( 6) = ( 0.0757576 0.0000000 0.0000000), wk = 0.0183486
k( 7) = ( 0.0909091 0.0000000 0.0000000), wk = 0.0183486
k( 8) = ( 0.1060606 -0.0000000 0.0000000), wk = 0.0183486
k( 9) = ( 0.1212121 0.0000000 0.0000000), wk = 0.0183486
k( 10) = ( 0.1363636 -0.0000000 0.0000000), wk = 0.0183486
k( 11) = ( 0.1515152 0.0000000 0.0000000), wk = 0.0183486
k( 12) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0183486
k( 13) = ( 0.1818182 0.0000000 0.0000000), wk = 0.0183486
k( 14) = ( 0.1969697 0.0000000 0.0000000), wk = 0.0183486
k( 15) = ( 0.2121212 -0.0000000 0.0000000), wk = 0.0183486
k( 16) = ( 0.2272727 0.0000000 0.0000000), wk = 0.0183486
k( 17) = ( 0.2424242 0.0000000 0.0000000), wk = 0.0183486
k( 18) = ( 0.2575758 -0.0000000 0.0000000), wk = 0.0183486
k( 19) = ( 0.2727273 -0.0000000 0.0000000), wk = 0.0183486
k( 20) = ( 0.2878788 -0.0000000 0.0000000), wk = 0.0183486
k( 21) = ( 0.3030303 0.0000000 0.0000000), wk = 0.0183486
k( 22) = ( 0.3181818 0.0000000 0.0000000), wk = 0.0183486
k( 23) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0183486
k( 24) = ( 0.3484848 0.0000000 0.0000000), wk = 0.0183486
k( 25) = ( 0.3636364 0.0000000 0.0000000), wk = 0.0183486
k( 26) = ( 0.3787879 0.0000000 0.0000000), wk = 0.0183486
k( 27) = ( 0.3939394 0.0000000 0.0000000), wk = 0.0183486
k( 28) = ( 0.4090909 0.0000000 0.0000000), wk = 0.0183486
k( 29) = ( 0.4242424 -0.0000000 0.0000000), wk = 0.0183486
k( 30) = ( 0.4393939 0.0000000 0.0000000), wk = 0.0183486
k( 31) = ( 0.4545455 0.0000000 0.0000000), wk = 0.0183486
k( 32) = ( 0.4696970 -0.0000000 0.0000000), wk = 0.0183486
k( 33) = ( 0.4848485 0.0000000 0.0000000), wk = 0.0183486
k( 34) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0183486
k( 35) = ( 0.5066666 -0.0133333 0.0000000), wk = 0.0183486
k( 36) = ( 0.5133333 -0.0266666 0.0000000), wk = 0.0183486
k( 37) = ( 0.5199999 -0.0400000 0.0000000), wk = 0.0183486
k( 38) = ( 0.5266666 -0.0533333 0.0000000), wk = 0.0183486
k( 39) = ( 0.5333332 -0.0666666 0.0000000), wk = 0.0183486
k( 40) = ( 0.5399998 -0.0799999 0.0000000), wk = 0.0183486
k( 41) = ( 0.5466665 -0.0933332 0.0000000), wk = 0.0183486
k( 42) = ( 0.5533331 -0.1066666 0.0000000), wk = 0.0183486
k( 43) = ( 0.5599998 -0.1199999 0.0000000), wk = 0.0183486
k( 44) = ( 0.5666664 -0.1333332 0.0000000), wk = 0.0183486
k( 45) = ( 0.5733330 -0.1466665 0.0000000), wk = 0.0183486
k( 46) = ( 0.5799997 -0.1599998 0.0000000), wk = 0.0183486
k( 47) = ( 0.5866663 -0.1733332 0.0000000), wk = 0.0183486
k( 48) = ( 0.5933330 -0.1866665 0.0000000), wk = 0.0183486
k( 49) = ( 0.5999996 -0.1999998 0.0000000), wk = 0.0183486
k( 50) = ( 0.6066662 -0.2133331 0.0000000), wk = 0.0183486
k( 51) = ( 0.6133329 -0.2266664 0.0000000), wk = 0.0183486
k( 52) = ( 0.6199995 -0.2399998 0.0000000), wk = 0.0183486
k( 53) = ( 0.6266662 -0.2533331 0.0000000), wk = 0.0183486
k( 54) = ( 0.6333328 -0.2666664 0.0000000), wk = 0.0183486
k( 55) = ( 0.6399994 -0.2799997 0.0000000), wk = 0.0183486
k( 56) = ( 0.6466661 -0.2933330 0.0000000), wk = 0.0183486
k( 57) = ( 0.6533327 -0.3066664 0.0000000), wk = 0.0183486
k( 58) = ( 0.6599994 -0.3199997 0.0000000), wk = 0.0183486
k( 59) = ( 0.6666660 -0.3333330 0.0000000), wk = 0.0183486
k( 60) = ( 0.6533327 -0.3266663 0.0000000), wk = 0.0183486
k( 61) = ( 0.6399994 -0.3199997 0.0000000), wk = 0.0183486
k( 62) = ( 0.6266660 -0.3133330 0.0000000), wk = 0.0183486
k( 63) = ( 0.6133327 -0.3066664 0.0000000), wk = 0.0183486
k( 64) = ( 0.5999994 -0.2999997 0.0000000), wk = 0.0183486
k( 65) = ( 0.5866661 -0.2933330 0.0000000), wk = 0.0183486
k( 66) = ( 0.5733328 -0.2866664 0.0000000), wk = 0.0183486
k( 67) = ( 0.5599994 -0.2799997 0.0000000), wk = 0.0183486
k( 68) = ( 0.5466661 -0.2733331 0.0000000), wk = 0.0183486
k( 69) = ( 0.5333328 -0.2666664 0.0000000), wk = 0.0183486
k( 70) = ( 0.5199995 -0.2599997 0.0000000), wk = 0.0183486
k( 71) = ( 0.5066662 -0.2533331 0.0000000), wk = 0.0183486
k( 72) = ( 0.4933328 -0.2466664 0.0000000), wk = 0.0183486
k( 73) = ( 0.4799995 -0.2399998 0.0000000), wk = 0.0183486
k( 74) = ( 0.4666662 -0.2333331 0.0000000), wk = 0.0183486
k( 75) = ( 0.4533329 -0.2266664 0.0000000), wk = 0.0183486
k( 76) = ( 0.4399996 -0.2199998 0.0000000), wk = 0.0183486
k( 77) = ( 0.4266662 -0.2133331 0.0000000), wk = 0.0183486
k( 78) = ( 0.4133329 -0.2066665 0.0000000), wk = 0.0183486
k( 79) = ( 0.3999996 -0.1999998 0.0000000), wk = 0.0183486
k( 80) = ( 0.3866663 -0.1933331 0.0000000), wk = 0.0183486
k( 81) = ( 0.3733330 -0.1866665 0.0000000), wk = 0.0183486
k( 82) = ( 0.3599996 -0.1799998 0.0000000), wk = 0.0183486
k( 83) = ( 0.3466663 -0.1733332 0.0000000), wk = 0.0183486
k( 84) = ( 0.3333330 -0.1666665 0.0000000), wk = 0.0183486
k( 85) = ( 0.3199997 -0.1599998 0.0000000), wk = 0.0183486
k( 86) = ( 0.3066664 -0.1533332 0.0000000), wk = 0.0183486
k( 87) = ( 0.2933330 -0.1466665 0.0000000), wk = 0.0183486
k( 88) = ( 0.2799997 -0.1399999 0.0000000), wk = 0.0183486
k( 89) = ( 0.2666664 -0.1333332 0.0000000), wk = 0.0183486
k( 90) = ( 0.2533331 -0.1266665 0.0000000), wk = 0.0183486
k( 91) = ( 0.2399998 -0.1199999 0.0000000), wk = 0.0183486
k( 92) = ( 0.2266664 -0.1133332 0.0000000), wk = 0.0183486
k( 93) = ( 0.2133331 -0.1066666 0.0000000), wk = 0.0183486
k( 94) = ( 0.1999998 -0.0999999 0.0000000), wk = 0.0183486
k( 95) = ( 0.1866665 -0.0933332 0.0000000), wk = 0.0183486
k( 96) = ( 0.1733332 -0.0866666 0.0000000), wk = 0.0183486
k( 97) = ( 0.1599998 -0.0799999 0.0000000), wk = 0.0183486
k( 98) = ( 0.1466665 -0.0733333 0.0000000), wk = 0.0183486
k( 99) = ( 0.1333332 -0.0666666 0.0000000), wk = 0.0183486
k( 100) = ( 0.1199999 -0.0599999 0.0000000), wk = 0.0183486
k( 101) = ( 0.1066666 -0.0533333 0.0000000), wk = 0.0183486
k( 102) = ( 0.0933332 -0.0466666 0.0000000), wk = 0.0183486
k( 103) = ( 0.0799999 -0.0400000 0.0000000), wk = 0.0183486
k( 104) = ( 0.0666666 -0.0333333 0.0000000), wk = 0.0183486
k( 105) = ( 0.0533333 -0.0266666 0.0000000), wk = 0.0183486
k( 106) = ( 0.0400000 -0.0200000 0.0000000), wk = 0.0183486
k( 107) = ( 0.0266666 -0.0133333 0.0000000), wk = 0.0183486
k( 108) = ( 0.0133333 -0.0066667 0.0000000), wk = 0.0183486
k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0183486
Dense grid: 310487 G-vectors FFT dimensions: ( 40, 40, 480)
Smooth grid: 105989 G-vectors FFT dimensions: ( 27, 27, 324)
Dynamical RAM for wfc: 0.86 MB
Dynamical RAM for wfc (w. buffer): 0.86 MB
Dynamical RAM for str. fact: 2.37 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 1.71 MB
Dynamical RAM for qrad: 3.09 MB
Dynamical RAM for rho,v,vnew: 7.95 MB
Dynamical RAM for G-vectors: 4.64 MB
Dynamical RAM for h,s,v(r/c): 0.21 MB
Dynamical RAM for <psi|beta>: 0.01 MB
Dynamical RAM for psi: 3.43 MB
Dynamical RAM for hpsi: 3.43 MB
Dynamical RAM for spsi: 3.43 MB
Dynamical RAM for wfcinit/wfcrot: 2.13 MB
Dynamical RAM for addusdens: 222.64 MB
Estimated static dynamical RAM per process > 31.50 MB
Estimated max dynamical RAM per process > 254.14 MB
Estimated total dynamical RAM > 1016.56 MB
Adding charged plate to compensate the charge of the system - add_gatefield
see PRB 89, 245406 (2014), works only for 2D systems perpendicular to z
i.e. 3rd lattice vector is (0,0,c)
prefactor of the potential in [Ha a.u.]: 0.020345
position of the gate within cell: 0.01100
ion-gate + gate-gate contribution to the total energy: 13.737470
gate-gate contribution: 0.024299
The potential is recalculated from file :
/home/paulatto/ESPRESSO/espresso/tempdir/single_+0.10_nob.save/charge-density.dat
negative rho (up, down): 1.826E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -2.6960 Ry au, -6.8525 Debye
Ion. dipole -2.6890 Ry au, -6.8347 Debye
Dipole 1.2370 Ry au, 3.1442 Debye
Dipole field 0.0070 Ry au,
Potential amp. -0.9966 Ry
Total length 70.9426 bohr
Starting wfc are 21 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 2.5 secs
Computing kpt #: 2
total cpu time spent up to now is 3.6 secs
Computing kpt #: 3
total cpu time spent up to now is 4.7 secs
Computing kpt #: 4
total cpu time spent up to now is 5.8 secs
Computing kpt #: 5
total cpu time spent up to now is 7.0 secs
Computing kpt #: 6
total cpu time spent up to now is 8.1 secs
Computing kpt #: 7
total cpu time spent up to now is 9.2 secs
Computing kpt #: 8
total cpu time spent up to now is 10.3 secs
Computing kpt #: 9
total cpu time spent up to now is 11.4 secs
Computing kpt #: 10
total cpu time spent up to now is 12.5 secs
Computing kpt #: 11
total cpu time spent up to now is 13.6 secs
Computing kpt #: 12
total cpu time spent up to now is 14.7 secs
Computing kpt #: 13
total cpu time spent up to now is 15.8 secs
Computing kpt #: 14
total cpu time spent up to now is 16.9 secs
Computing kpt #: 15
total cpu time spent up to now is 17.9 secs
Computing kpt #: 16
total cpu time spent up to now is 19.0 secs
Computing kpt #: 17
total cpu time spent up to now is 20.1 secs
Computing kpt #: 18
total cpu time spent up to now is 21.2 secs
Computing kpt #: 19
total cpu time spent up to now is 22.3 secs
Computing kpt #: 20
total cpu time spent up to now is 23.4 secs
Computing kpt #: 21
total cpu time spent up to now is 24.6 secs
Computing kpt #: 22
total cpu time spent up to now is 25.8 secs
Computing kpt #: 23
total cpu time spent up to now is 27.0 secs
Computing kpt #: 24
total cpu time spent up to now is 28.2 secs
Computing kpt #: 25
total cpu time spent up to now is 29.5 secs
Computing kpt #: 26
total cpu time spent up to now is 30.7 secs
Computing kpt #: 27
total cpu time spent up to now is 32.0 secs
Computing kpt #: 28
total cpu time spent up to now is 33.2 secs
Computing kpt #: 29
total cpu time spent up to now is 34.5 secs
Computing kpt #: 30
total cpu time spent up to now is 35.7 secs
Computing kpt #: 31
total cpu time spent up to now is 37.0 secs
Computing kpt #: 32
total cpu time spent up to now is 38.2 secs
Computing kpt #: 33
total cpu time spent up to now is 39.5 secs
Computing kpt #: 34
total cpu time spent up to now is 40.7 secs
Computing kpt #: 35
total cpu time spent up to now is 42.0 secs
Computing kpt #: 36
total cpu time spent up to now is 43.3 secs
Computing kpt #: 37
total cpu time spent up to now is 44.6 secs
Computing kpt #: 38
total cpu time spent up to now is 45.8 secs
Computing kpt #: 39
total cpu time spent up to now is 47.1 secs
Computing kpt #: 40
total cpu time spent up to now is 48.4 secs
Computing kpt #: 41
total cpu time spent up to now is 49.7 secs
Computing kpt #: 42
total cpu time spent up to now is 51.0 secs
Computing kpt #: 43
total cpu time spent up to now is 52.3 secs
Computing kpt #: 44
total cpu time spent up to now is 53.6 secs
Computing kpt #: 45
total cpu time spent up to now is 54.9 secs
Computing kpt #: 46
total cpu time spent up to now is 56.2 secs
Computing kpt #: 47
total cpu time spent up to now is 57.5 secs
Computing kpt #: 48
total cpu time spent up to now is 58.8 secs
Computing kpt #: 49
total cpu time spent up to now is 60.0 secs
Computing kpt #: 50
total cpu time spent up to now is 61.3 secs
Computing kpt #: 51
total cpu time spent up to now is 62.6 secs
Computing kpt #: 52
total cpu time spent up to now is 63.9 secs
Computing kpt #: 53
total cpu time spent up to now is 65.2 secs
Computing kpt #: 54
total cpu time spent up to now is 66.4 secs
Computing kpt #: 55
total cpu time spent up to now is 67.7 secs
Computing kpt #: 56
total cpu time spent up to now is 69.0 secs
Computing kpt #: 57
total cpu time spent up to now is 70.2 secs
Computing kpt #: 58
total cpu time spent up to now is 71.4 secs
Computing kpt #: 59
total cpu time spent up to now is 72.6 secs
Computing kpt #: 60
total cpu time spent up to now is 73.9 secs
Computing kpt #: 61
total cpu time spent up to now is 75.1 secs
Computing kpt #: 62
total cpu time spent up to now is 76.3 secs
Computing kpt #: 63
total cpu time spent up to now is 77.6 secs
Computing kpt #: 64
total cpu time spent up to now is 78.8 secs
Computing kpt #: 65
total cpu time spent up to now is 80.1 secs
Computing kpt #: 66
total cpu time spent up to now is 81.3 secs
Computing kpt #: 67
total cpu time spent up to now is 82.6 secs
Computing kpt #: 68
total cpu time spent up to now is 83.9 secs
Computing kpt #: 69
total cpu time spent up to now is 85.1 secs
Computing kpt #: 70
total cpu time spent up to now is 86.4 secs
Computing kpt #: 71
total cpu time spent up to now is 87.6 secs
Computing kpt #: 72
total cpu time spent up to now is 88.9 secs
Computing kpt #: 73
total cpu time spent up to now is 90.1 secs
Computing kpt #: 74
total cpu time spent up to now is 91.3 secs
Computing kpt #: 75
total cpu time spent up to now is 92.5 secs
Computing kpt #: 76
total cpu time spent up to now is 93.8 secs
Computing kpt #: 77
total cpu time spent up to now is 95.0 secs
Computing kpt #: 78
total cpu time spent up to now is 96.2 secs
Computing kpt #: 79
total cpu time spent up to now is 97.4 secs
Computing kpt #: 80
total cpu time spent up to now is 98.6 secs
Computing kpt #: 81
total cpu time spent up to now is 99.9 secs
Computing kpt #: 82
total cpu time spent up to now is 101.1 secs
Computing kpt #: 83
total cpu time spent up to now is 102.2 secs
Computing kpt #: 84
total cpu time spent up to now is 103.2 secs
Computing kpt #: 85
total cpu time spent up to now is 104.4 secs
Computing kpt #: 86
total cpu time spent up to now is 105.4 secs
Computing kpt #: 87
total cpu time spent up to now is 106.5 secs
Computing kpt #: 88
total cpu time spent up to now is 107.6 secs
Computing kpt #: 89
total cpu time spent up to now is 108.7 secs
Computing kpt #: 90
total cpu time spent up to now is 109.8 secs
Computing kpt #: 91
total cpu time spent up to now is 111.0 secs
Computing kpt #: 92
total cpu time spent up to now is 112.1 secs
Computing kpt #: 93
total cpu time spent up to now is 113.2 secs
Computing kpt #: 94
total cpu time spent up to now is 114.4 secs
Computing kpt #: 95
total cpu time spent up to now is 115.5 secs
Computing kpt #: 96
total cpu time spent up to now is 116.6 secs
Computing kpt #: 97
total cpu time spent up to now is 117.7 secs
Computing kpt #: 98
total cpu time spent up to now is 118.8 secs
Computing kpt #: 99
total cpu time spent up to now is 119.9 secs
Computing kpt #: 100
total cpu time spent up to now is 121.0 secs
Computing kpt #: 101
total cpu time spent up to now is 122.1 secs
Computing kpt #: 102
total cpu time spent up to now is 123.2 secs
Computing kpt #: 103
total cpu time spent up to now is 124.3 secs
Computing kpt #: 104
total cpu time spent up to now is 125.4 secs
Computing kpt #: 105
total cpu time spent up to now is 126.6 secs
Computing kpt #: 106
total cpu time spent up to now is 127.8 secs
Computing kpt #: 107
total cpu time spent up to now is 128.9 secs
Computing kpt #: 108
total cpu time spent up to now is 130.0 secs
Computing kpt #: 109
total cpu time spent up to now is 131.1 secs
ethr = 3.86E-12, avg # of iterations = 22.6
total cpu time spent up to now is 131.1 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev):
-65.4386 -39.6829 -39.4081 -39.4081 -18.8682 -17.4293 -10.4108 -7.4464
-7.4464 -6.3141 -6.2728 -6.2728 -4.6129 -1.8445 -1.8445 -1.5107
-1.5107
k = 0.0152 0.0087 0.0000 ( 13265 PWs) bands (ev):
-65.4385 -39.6827 -39.4091 -39.4084 -18.8646 -17.4279 -10.4067 -7.4545
-7.4425 -6.4084 -6.2787 -6.1831 -4.6146 -1.8511 -1.8382 -1.5216
-1.5147
k = 0.0303 0.0175 0.0000 ( 13261 PWs) bands (ev):
-65.4382 -39.6821 -39.4120 -39.4090 -18.8538 -17.4238 -10.3945 -7.4784
-7.4310 -6.5243 -6.2964 -6.0814 -4.6197 -1.8704 -1.8196 -1.5532
-1.5265
k = 0.0455 0.0262 0.0000 ( 13267 PWs) bands (ev):
-65.4377 -39.6812 -39.4168 -39.4101 -18.8359 -17.4169 -10.3743 -7.5176
-7.4118 -6.6435 -6.3252 -5.9864 -4.6288 -1.9005 -1.7899 -1.6032
-1.5452
k = 0.0606 0.0350 0.0000 ( 13267 PWs) bands (ev):
-65.4371 -39.6799 -39.4234 -39.4116 -18.8110 -17.4073 -10.3464 -7.5709
-7.3851 -6.7651 -6.3645 -5.8999 -4.6422 -1.9385 -1.7519 -1.6678
-1.5684
k = 0.0758 0.0437 0.0000 ( 13279 PWs) bands (ev):
-65.4362 -39.6782 -39.4317 -39.4135 -18.7792 -17.3951 -10.3113 -7.6368
-7.3511 -6.8882 -6.4131 -5.8237 -4.6609 -1.9811 -1.7423 -1.7141
-1.5879
k = 0.0909 0.0525 0.0000 ( 13269 PWs) bands (ev):
-65.4352 -39.6762 -39.4418 -39.4157 -18.7406 -17.3803 -10.2694 -7.7136
-7.3101 -7.0126 -6.4701 -5.7594 -4.6859 -2.0253 -1.8215 -1.7034
-1.5775
k = 0.1061 0.0612 0.0000 ( 13255 PWs) bands (ev):
-65.4341 -39.6739 -39.4535 -39.4184 -18.6955 -17.3630 -10.2217 -7.7993
-7.2622 -7.1376 -6.5340 -5.7085 -4.7181 -2.0696 -1.8982 -1.7314
-1.5261
k = 0.1212 0.0700 0.0000 ( 13249 PWs) bands (ev):
-65.4327 -39.6713 -39.4666 -39.4214 -18.6441 -17.3433 -10.1690 -7.8918
-7.2632 -7.2079 -6.6037 -5.6722 -4.7585 -2.1156 -1.9633 -1.7762
-1.4563
k = 0.1364 0.0787 0.0000 ( 13251 PWs) bands (ev):
-65.4313 -39.6684 -39.4811 -39.4246 -18.5868 -17.3212 -10.1127 -7.9887
-7.3891 -7.1477 -6.6778 -5.6512 -4.8081 -2.1677 -2.0056 -1.8277
-1.3784
k = 0.1515 0.0875 0.0000 ( 13233 PWs) bands (ev):
-65.4297 -39.6652 -39.4968 -39.4282 -18.5237 -17.2970 -10.0543 -8.0875
-7.5150 -7.0822 -6.7549 -5.6456 -4.8673 -2.2248 -2.0210 -1.8828
-1.2962
k = 0.1667 0.0962 0.0000 ( 13229 PWs) bands (ev):
-65.4280 -39.6619 -39.5136 -39.4320 -18.4553 -17.2708 -9.9960 -8.1857
-7.6407 -7.0129 -6.8329 -5.6548 -4.9359 -2.2803 -2.0125 -1.9396
-1.2119
k = 0.1818 0.1050 0.0000 ( 13236 PWs) bands (ev):
-65.4262 -39.6583 -39.5313 -39.4361 -18.3820 -17.2427 -9.9404 -8.2803
-7.7661 -6.9557 -6.8957 -5.6774 -5.0133 -2.3285 -1.9968 -1.9843
-1.1269
k = 0.1970 0.1137 0.0000 ( 13224 PWs) bands (ev):
-65.4243 -39.6546 -39.5497 -39.4403 -18.3042 -17.2129 -9.8907 -8.3681
-7.8910 -7.0072 -6.8463 -5.7116 -5.0978 -2.3664 -2.0534 -1.9391
-1.0426
k = 0.2121 0.1225 0.0000 ( 13218 PWs) bands (ev):
-65.4224 -39.6507 -39.5687 -39.4446 -18.2224 -17.1817 -9.8506 -8.4458
-8.0148 -7.0862 -6.7657 -5.7553 -5.1873 -2.3928 -2.1085 -1.8795
-0.9602
k = 0.2273 0.1312 0.0000 ( 13208 PWs) bands (ev):
-65.4204 -39.6468 -39.5880 -39.4490 -18.1372 -17.1491 -9.8242 -8.5105
-8.1373 -7.1661 -6.6808 -5.8060 -5.2788 -2.4077 -2.1611 -1.8079
-0.8804
k = 0.2424 0.1400 0.0000 ( 13202 PWs) bands (ev):
-65.4184 -39.6428 -39.6076 -39.4535 -18.0490 -17.1155 -9.8148 -8.5602
-8.2575 -7.2449 -6.5936 -5.8614 -5.3690 -2.4115 -2.2106 -1.7269
-0.8041
k = 0.2576 0.1487 0.0000 ( 13156 PWs) bands (ev):
-65.4164 -39.6387 -39.6271 -39.4580 -17.9586 -17.0812 -9.8243 -8.5956
-8.3738 -7.3215 -6.5054 -5.9195 -5.4543 -2.4053 -2.2562 -1.6388
-0.7318
k = 0.2727 0.1575 0.0000 ( 13192 PWs) bands (ev):
-65.4143 -39.6466 -39.6347 -39.4625 -17.8667 -17.0463 -9.8525 -8.6235
-8.4810 -7.3956 -6.4172 -5.9782 -5.5309 -2.3902 -2.2974 -1.5462
-0.6640
k = 0.2879 0.1662 0.0000 ( 13166 PWs) bands (ev):
-65.4124 -39.6657 -39.6308 -39.4669 -17.7739 -17.0112 -9.8969 -8.6683
-8.5579 -7.4665 -6.3299 -6.0361 -5.5954 -2.3674 -2.3337 -1.4512
-0.6010
k = 0.3030 0.1750 0.0000 ( 13174 PWs) bands (ev):
-65.4104 -39.6843 -39.6269 -39.4713 -17.6812 -16.9762 -9.9538 -8.7537
-8.5857 -7.5340 -6.2444 -6.0919 -5.6448 -2.3648 -2.3382 -1.3560
-0.5430
k = 0.3182 0.1837 0.0000 ( 13180 PWs) bands (ev):
-65.4085 -39.7023 -39.6231 -39.4754 -17.5893 -16.9417 -10.0193 -8.8533
-8.5948 -7.5976 -6.1619 -6.1446 -5.6767 -2.3905 -2.3037 -1.2626
-0.4900
k = 0.3333 0.1925 0.0000 ( 13208 PWs) bands (ev):
-65.4067 -39.7195 -39.6196 -39.4794 -17.4992 -16.9079 -10.0897 -8.9528
-8.6028 -7.6571 -6.1937 -6.0830 -5.6899 -2.4109 -2.2651 -1.1729
-0.4422
k = 0.3485 0.2012 0.0000 ( 13202 PWs) bands (ev):
-65.4050 -39.7357 -39.6162 -39.4832 -17.4120 -16.8752 -10.1620 -9.0481
-8.6149 -7.7121 -6.2388 -6.0088 -5.6847 -2.4259 -2.2233 -1.0884
-0.3994
k = 0.3636 0.2099 0.0000 ( 13200 PWs) bands (ev):
-65.4034 -39.7508 -39.6130 -39.4867 -17.3286 -16.8439 -10.2338 -9.1378
-8.6327 -7.7625 -6.2797 -5.9400 -5.6626 -2.4359 -2.1794 -1.0106
-0.3614
k = 0.3788 0.2187 0.0000 ( 13206 PWs) bands (ev):
-65.4020 -39.7647 -39.6100 -39.4900 -17.2501 -16.8145 -10.3031 -9.2206
-8.6558 -7.8081 -6.3162 -5.8771 -5.6264 -2.4415 -2.1343 -0.9404
-0.3282
k = 0.3939 0.2274 0.0000 ( 13184 PWs) bands (ev):
-65.4006 -39.7772 -39.6074 -39.4929 -17.1777 -16.7871 -10.3682 -9.2958
-8.6829 -7.8487 -6.3483 -5.8209 -5.5799 -2.4433 -2.0892 -0.8786
-0.2995
k = 0.4091 0.2362 0.0000 ( 13204 PWs) bands (ev):
-65.3994 -39.7883 -39.6050 -39.4955 -17.1125 -16.7623 -10.4277 -9.3626
-8.7118 -7.8841 -6.3759 -5.7716 -5.5273 -2.4421 -2.0452 -0.8257
-0.2751
k = 0.4242 0.2449 0.0000 ( 13218 PWs) bands (ev):
-65.3984 -39.7978 -39.6030 -39.4977 -17.0554 -16.7403 -10.4803 -9.4202
-8.7406 -7.9143 -6.3991 -5.7296 -5.4731 -2.4389 -2.0036 -0.7818
-0.2549
k = 0.4394 0.2537 0.0000 ( 13218 PWs) bands (ev):
-65.3976 -39.8058 -39.6013 -39.4996 -17.0075 -16.7216 -10.5249 -9.4682
-8.7671 -7.9392 -6.4180 -5.6951 -5.4217 -2.4346 -1.9659 -0.7467
-0.2387
k = 0.4545 0.2624 0.0000 ( 13230 PWs) bands (ev):
-65.3969 -39.8120 -39.6000 -39.5011 -16.9695 -16.7064 -10.5606 -9.5061
-8.7897 -7.9586 -6.4326 -5.6683 -5.3771 -2.4301 -1.9340 -0.7200
-0.2262
k = 0.4697 0.2712 0.0000 ( 13236 PWs) bands (ev):
-65.3964 -39.8165 -39.5990 -39.5021 -16.9419 -16.6952 -10.5867 -9.5334
-8.8068 -7.9725 -6.4429 -5.6491 -5.3426 -2.4262 -1.9095 -0.7014
-0.2174
k = 0.4848 0.2799 0.0000 ( 13234 PWs) bands (ev):
-65.3962 -39.8192 -39.5985 -39.5028 -16.9253 -16.6883 -10.6026 -9.5499
-8.8174 -7.9808 -6.4491 -5.6375 -5.3209 -2.4236 -1.8940 -0.6904
-0.2122
k = 0.5000 0.2887 0.0000 ( 13238 PWs) bands (ev):
-65.3961 -39.8201 -39.5983 -39.5030 -16.9197 -16.6859 -10.6080 -9.5554
-8.8210 -7.9836 -6.4512 -5.6337 -5.3134 -2.4227 -1.8887 -0.6868
-0.2104
k = 0.5067 0.2771 0.0000 ( 13252 PWs) bands (ev):
-65.3960 -39.8199 -39.5982 -39.5034 -16.9188 -16.6853 -10.6053 -9.5581
-8.8202 -7.9832 -6.4507 -5.6543 -5.3025 -2.4214 -1.8878 -0.6831
-0.2195
k = 0.5133 0.2656 0.0000 ( 13236 PWs) bands (ev):
-65.3960 -39.8192 -39.5981 -39.5048 -16.9161 -16.6834 -10.5972 -9.5662
-8.8176 -7.9821 -6.4496 -5.7094 -5.2762 -2.4177 -1.8847 -0.6721
-0.2458
k = 0.5200 0.2540 0.0000 ( 13230 PWs) bands (ev):
-65.3959 -39.8181 -39.5979 -39.5071 -16.9116 -16.6804 -10.5839 -9.5796
-8.8132 -7.9801 -6.4479 -5.7880 -5.2446 -2.4126 -1.8791 -0.6548
-0.2873
k = 0.5267 0.2425 0.0000 ( 13234 PWs) bands (ev):
-65.3958 -39.8165 -39.5977 -39.5103 -16.9054 -16.6761 -10.5652 -9.5981
-8.8072 -7.9769 -6.4462 -5.8828 -5.2136 -2.4073 -1.8701 -0.6328
-0.3399
k = 0.5333 0.2309 0.0000 ( 13216 PWs) bands (ev):
-65.3956 -39.8145 -39.5974 -39.5143 -16.8975 -16.6708 -10.5414 -9.6216
-8.7996 -7.9722 -6.4453 -5.9897 -5.1855 -2.4036 -1.8566 -0.6115
-0.3959
k = 0.5400 0.2194 0.0000 ( 13214 PWs) bands (ev):
-65.3954 -39.8121 -39.5970 -39.5192 -16.8881 -16.6643 -10.5124 -9.6496
-8.7904 -7.9658 -6.4466 -6.1053 -5.1608 -2.4031 -1.8374 -0.6074
-0.4366
k = 0.5467 0.2078 0.0000 ( 13232 PWs) bands (ev):
-65.3952 -39.8093 -39.5966 -39.5248 -16.8772 -16.6569 -10.4785 -9.6819
-8.7797 -7.9574 -6.4533 -6.2253 -5.1391 -2.4076 -1.8119 -0.6451
-0.4349
k = 0.5533 0.1963 0.0000 ( 13216 PWs) bands (ev):
-65.3949 -39.8060 -39.5961 -39.5312 -16.8650 -16.6485 -10.4397 -9.7178
-8.7678 -7.9467 -6.4785 -6.3355 -5.1197 -2.4181 -1.7794 -0.7145
-0.3994
k = 0.5600 0.1848 0.0000 ( 13234 PWs) bands (ev):
-65.3947 -39.8024 -39.5955 -39.5383 -16.8516 -16.6393 -10.3963 -9.7568
-8.7548 -7.9336 -6.5594 -6.3978 -5.1018 -2.4354 -1.7401 -0.7955
-0.3490
k = 0.5667 0.1732 0.0000 ( 13226 PWs) bands (ev):
-65.3944 -39.7984 -39.5949 -39.5460 -16.8372 -16.6294 -10.3485 -9.7982
-8.7410 -7.9179 -6.6873 -6.4202 -5.0845 -2.4595 -1.6946 -0.8793
-0.2912
k = 0.5733 0.1617 0.0000 ( 13234 PWs) bands (ev):
-65.3941 -39.7940 -39.5943 -39.5543 -16.8220 -16.6188 -10.2967 -9.8411
-8.7266 -7.8996 -6.8298 -6.4340 -5.0670 -2.4899 -1.6438 -0.9624
-0.2290
k = 0.5800 0.1501 0.0000 ( 13236 PWs) bands (ev):
-65.3937 -39.7892 -39.5937 -39.5631 -16.8061 -16.6079 -10.2413 -9.8846
-8.7120 -7.8788 -6.9775 -6.4476 -5.0485 -2.5263 -1.5889 -1.0426
-0.1645
k = 0.5867 0.1386 0.0000 ( 13218 PWs) bands (ev):
-65.3934 -39.7841 -39.5931 -39.5723 -16.7898 -16.5966 -10.1835 -9.9269
-8.6977 -7.8555 -7.1272 -6.4633 -5.0284 -2.5677 -1.5310 -1.1182
-0.0991
k = 0.5933 0.1270 0.0000 ( 13214 PWs) bands (ev):
-65.3931 -39.7787 -39.5924 -39.5818 -16.7734 -16.5851 -10.1267 -9.9644
-8.6842 -7.8301 -7.2766 -6.4816 -5.0064 -2.6135 -1.4717 -1.1879
-0.0342
k = 0.6000 0.1155 0.0000 ( 13222 PWs) bands (ev):
-65.3928 -39.7730 -39.5918 -39.5915 -16.7570 -16.5737 -10.0863 -9.9812
-8.6721 -7.8027 -7.4241 -6.5028 -4.9821 -2.6627 -1.4135 -1.2495
0.0292
k = 0.6067 0.1039 0.0000 ( 13212 PWs) bands (ev):
-65.3924 -39.7671 -39.6015 -39.5911 -16.7409 -16.5624 -10.0926 -9.9465
-8.6625 -7.7738 -7.5676 -6.5267 -4.9554 -2.7143 -1.3676 -1.2924
0.0897
k = 0.6133 0.0924 0.0000 ( 13224 PWs) bands (ev):
-65.3921 -39.7609 -39.6114 -39.5905 -16.7254 -16.5514 -10.1231 -9.8829
-8.6566 -7.7443 -7.7042 -6.5531 -4.9267 -2.7673 -1.3801 -1.2712
0.1463
k = 0.6200 0.0808 0.0000 ( 13212 PWs) bands (ev):
-65.3918 -39.7546 -39.6213 -39.5899 -16.7108 -16.5410 -10.1568 -9.8111
-8.6563 -7.8336 -7.7125 -6.5812 -4.8963 -2.8204 -1.4185 -1.2195
0.1981
k = 0.6267 0.0693 0.0000 ( 13214 PWs) bands (ev):
-65.3916 -39.7482 -39.6311 -39.5894 -16.6972 -16.5314 -10.1888 -9.7362
-8.6641 -7.9490 -7.6822 -6.6103 -4.8650 -2.8723 -1.4541 -1.1671
0.2442
k = 0.6333 0.0577 0.0000 ( 13192 PWs) bands (ev):
-65.3913 -39.7418 -39.6404 -39.5889 -16.6850 -16.5226 -10.2176 -9.6603
-8.6829 -8.0473 -7.6529 -6.6393 -4.8339 -2.9213 -1.4838 -1.1183
0.2838
k = 0.6400 0.0462 0.0000 ( 13179 PWs) bands (ev):
-65.3911 -39.7355 -39.6492 -39.5885 -16.6745 -16.5151 -10.2423 -9.5856
-8.7148 -8.1243 -7.6258 -6.6668 -4.8045 -2.9657 -1.5074 -1.0752
0.3166
k = 0.6467 0.0346 0.0000 ( 13197 PWs) bands (ev):
-65.3910 -39.7297 -39.6571 -39.5882 -16.6659 -16.5088 -10.2622 -9.5151
-8.7584 -8.1782 -7.6022 -6.6913 -4.7784 -3.0034 -1.5248 -1.0392
0.3420
k = 0.6533 0.0231 0.0000 ( 13217 PWs) bands (ev):
-65.3908 -39.7248 -39.6635 -39.5879 -16.6595 -16.5042 -10.2769 -9.4536
-8.8065 -8.2111 -7.5837 -6.7109 -4.7575 -3.0326 -1.5366 -1.0120
0.3600
k = 0.6600 0.0115 0.0000 ( 13211 PWs) bands (ev):
-65.3907 -39.7213 -39.6679 -39.5878 -16.6554 -16.5012 -10.2859 -9.4094
-8.8462 -8.2275 -7.5717 -6.7238 -4.7438 -3.0512 -1.5433 -0.9948
0.3706
k = 0.6667 0.0000 0.0000 ( 13251 PWs) bands (ev):
-65.3907 -39.7201 -39.6695 -39.5877 -16.6540 -16.5002 -10.2890 -9.3928
-8.8621 -8.2321 -7.5675 -6.7284 -4.7389 -3.0577 -1.5453 -0.9888
0.3741
k = 0.6533 0.0000 0.0000 ( 13217 PWs) bands (ev):
-65.3908 -39.7213 -39.6680 -39.5878 -16.6555 -16.5013 -10.2858 -9.4092
-8.8453 -8.2285 -7.5718 -6.7236 -4.7441 -3.0510 -1.5435 -0.9951
0.3708
k = 0.6400 0.0000 0.0000 ( 13205 PWs) bands (ev):
-65.3908 -39.7243 -39.6639 -39.5880 -16.6601 -16.5045 -10.2762 -9.4522
-8.7999 -8.2188 -7.5847 -6.7090 -4.7597 -3.0311 -1.5386 -1.0141
0.3613
k = 0.6267 0.0000 0.0000 ( 13199 PWs) bands (ev):
-65.3910 -39.7282 -39.6582 -39.5883 -16.6680 -16.5100 -10.2601 -9.5102
-8.7362 -8.2043 -7.6052 -6.6851 -4.7855 -2.9985 -1.5315 -1.0462
0.3463
k = 0.6133 0.0000 0.0000 ( 13211 PWs) bands (ev):
-65.3912 -39.7324 -39.6513 -39.5887 -16.6795 -16.5177 -10.2374 -9.5739
-8.6632 -8.1853 -7.6321 -6.6528 -4.8205 -2.9549 -1.5231 -1.0909
0.3267
k = 0.6000 0.0000 0.0000 ( 13237 PWs) bands (ev):
-65.3915 -39.7365 -39.6438 -39.5893 -16.6948 -16.5277 -10.2080 -9.6378
-8.5872 -8.1614 -7.6638 -6.6135 -4.8631 -2.9022 -1.5145 -1.1474
0.3032
k = 0.5867 0.0000 0.0000 ( 13221 PWs) bands (ev):
-65.3919 -39.7400 -39.6359 -39.5900 -16.7141 -16.5398 -10.1720 -9.6985
-8.5131 -8.1314 -7.6984 -6.5684 -4.9117 -2.8427 -1.5070 -1.2140
0.2768
k = 0.5733 0.0000 0.0000 ( 13215 PWs) bands (ev):
-65.3923 -39.7430 -39.6278 -39.5909 -16.7375 -16.5539 -10.1296 -9.7539
-8.4455 -8.0933 -7.7343 -6.5188 -4.9645 -2.7790 -1.5025 -1.2883
0.2484
k = 0.5600 0.0000 0.0000 ( 13199 PWs) bands (ev):
-65.3928 -39.7452 -39.6195 -39.5919 -16.7653 -16.5699 -10.0815 -9.8025
-8.3885 -8.0455 -7.7692 -6.4656 -5.0197 -2.7135 -1.5053 -1.3651
0.2189
k = 0.5467 0.0000 0.0000 ( 13205 PWs) bands (ev):
-65.3934 -39.7467 -39.6110 -39.5930 -16.7974 -16.5876 -10.0289 -9.8423
-8.3447 -7.9898 -7.7993 -6.4099 -5.0759 -2.6486 -1.5297 -1.4287
0.1891
k = 0.5333 0.0000 0.0000 ( 13195 PWs) bands (ev):
-65.3941 -39.7472 -39.6026 -39.5944 -16.8340 -16.6069 -9.9776 -9.8671
-8.3137 -7.9391 -7.8120 -6.3524 -5.1317 -2.5866 -1.5946 -1.4589
0.1596
k = 0.5200 0.0000 0.0000 ( 13211 PWs) bands (ev):
-65.3948 -39.7469 -39.5958 -39.5941 -16.8750 -16.6276 -9.9512 -9.8536
-8.2940 -7.9254 -7.7773 -6.2937 -5.1859 -2.5298 -1.6804 -1.4734
0.1310
k = 0.5067 0.0000 0.0000 ( 13189 PWs) bands (ev):
-65.3956 -39.7456 -39.5975 -39.5857 -16.9201 -16.6496 -9.9565 -9.7949
-8.2835 -7.9421 -7.7041 -6.2345 -5.2377 -2.4807 -1.7696 -1.4872
0.1035
k = 0.4933 0.0000 0.0000 ( 13179 PWs) bands (ev):
-65.3965 -39.7434 -39.5992 -39.5773 -16.9693 -16.6728 -9.9661 -9.7190
-8.2807 -7.9652 -7.6180 -6.1753 -5.2862 -2.4421 -1.8552 -1.5042
0.0772
k = 0.4800 0.0000 0.0000 ( 13181 PWs) bands (ev):
-65.3975 -39.7403 -39.6012 -39.5690 -17.0223 -16.6970 -9.9717 -9.6347
-8.2847 -7.9878 -7.5272 -6.1166 -5.3310 -2.4176 -1.9315 -1.5255
0.0518
k = 0.4667 0.0000 0.0000 ( 13187 PWs) bands (ev):
-65.3985 -39.7362 -39.6033 -39.5608 -17.0788 -16.7222 -9.9716 -9.5442
-8.2948 -8.0077 -7.4348 -6.0588 -5.3716 -2.4110 -1.9933 -1.5512
0.0271
k = 0.4533 0.0000 0.0000 ( 13181 PWs) bands (ev):
-65.3996 -39.7311 -39.6055 -39.5527 -17.1386 -16.7482 -9.9658 -9.4484
-8.3101 -8.0241 -7.3423 -6.0023 -5.4081 -2.4246 -2.0367 -1.5813
0.0022
k = 0.4400 0.0000 0.0000 ( 13199 PWs) bands (ev):
-65.4008 -39.7252 -39.6078 -39.5448 -17.2012 -16.7750 -9.9545 -9.3480
-8.3302 -8.0367 -7.2509 -5.9475 -5.4401 -2.4560 -2.0627 -1.6151
-0.0234
k = 0.4267 0.0000 0.0000 ( 13199 PWs) bands (ev):
-65.4020 -39.7184 -39.6103 -39.5370 -17.2663 -16.8023 -9.9383 -9.2435
-8.3544 -8.0449 -7.1617 -5.8949 -5.4678 -2.4978 -2.0768 -1.6521
-0.0507
k = 0.4133 0.0000 0.0000 ( 13203 PWs) bands (ev):
-65.4033 -39.7107 -39.6129 -39.5294 -17.3336 -16.8302 -9.9178 -9.1355
-8.3819 -8.0482 -7.0758 -5.8450 -5.4908 -2.5424 -2.0851 -1.6916
-0.0804
k = 0.4000 0.0000 0.0000 ( 13207 PWs) bands (ev):
-65.4047 -39.7022 -39.6155 -39.5219 -17.4027 -16.8585 -9.8939 -9.0245
-8.4119 -8.0463 -6.9945 -5.7982 -5.5086 -2.5840 -2.0916 -1.7329
-0.1133
k = 0.3867 0.0000 0.0000 ( 13201 PWs) bands (ev):
-65.4061 -39.6929 -39.6183 -39.5147 -17.4731 -16.8870 -9.8677 -8.9114
-8.4432 -8.0384 -6.9193 -5.7554 -5.5202 -2.6192 -2.0984 -1.7751
-0.1501
k = 0.3733 0.0000 0.0000 ( 13189 PWs) bands (ev):
-65.4075 -39.6830 -39.6212 -39.5076 -17.5446 -16.9157 -9.8404 -8.7969
-8.4744 -8.0242 -6.8522 -5.7174 -5.5242 -2.6458 -2.1060 -1.8175
-0.1912
k = 0.3600 0.0000 0.0000 ( 13203 PWs) bands (ev):
-65.4090 -39.6723 -39.6241 -39.5007 -17.6169 -16.9445 -9.8135 -8.6821
-8.5040 -8.0028 -6.7949 -5.6847 -5.5189 -2.6628 -2.1146 -1.8594
-0.2371
k = 0.3467 0.0000 0.0000 ( 13211 PWs) bands (ev):
-65.4105 -39.6610 -39.6271 -39.4941 -17.6894 -16.9732 -9.7886 -8.5688
-8.5293 -7.9734 -6.7497 -5.6570 -5.5034 -2.6700 -2.1235 -1.9002
-0.2879
k = 0.3333 0.0000 0.0000 ( 13207 PWs) bands (ev):
-65.4121 -39.6492 -39.6302 -39.4876 -17.7620 -17.0018 -9.7677 -8.5511
-8.4558 -7.9350 -6.7180 -5.6324 -5.4786 -2.6676 -2.1321 -1.9390
-0.3436
k = 0.3200 0.0000 0.0000 ( 13209 PWs) bands (ev):
-65.4136 -39.6370 -39.6333 -39.4815 -17.8343 -17.0301 -9.7525 -8.5636
-8.3488 -7.8862 -6.7009 -5.6088 -5.4460 -2.6562 -2.1393 -1.9753
-0.4042
k = 0.3067 0.0000 0.0000 ( 13197 PWs) bands (ev):
-65.4152 -39.6364 -39.6243 -39.4755 -17.9059 -17.0581 -9.7447 -8.5666
-8.2477 -7.8258 -6.6982 -5.5853 -5.4069 -2.6368 -2.1444 -2.0083
-0.4693
k = 0.2933 0.0000 0.0000 ( 13203 PWs) bands (ev):
-65.4167 -39.6395 -39.6113 -39.4698 -17.9766 -17.0856 -9.7457 -8.5585
-8.1540 -7.7532 -6.7089 -5.5628 -5.3615 -2.6107 -2.1465 -2.0372
-0.5386
k = 0.2800 0.0000 0.0000 ( 13209 PWs) bands (ev):
-65.4183 -39.6426 -39.5980 -39.4643 -18.0461 -17.1126 -9.7558 -8.5389
-8.0679 -7.6689 -6.7312 -5.5428 -5.3104 -2.5789 -2.1454 -2.0609
-0.6116
k = 0.2667 0.0000 0.0000 ( 13211 PWs) bands (ev):
-65.4199 -39.6457 -39.5847 -39.4591 -18.1142 -17.1390 -9.7749 -8.5076
-7.9878 -7.5753 -6.7629 -5.5266 -5.2544 -2.5430 -2.1418 -2.0769
-0.6877
k = 0.2533 0.0000 0.0000 ( 13211 PWs) bands (ev):
-65.4214 -39.6487 -39.5712 -39.4541 -18.1805 -17.1646 -9.8021 -8.4658
-7.9117 -7.4752 -6.8017 -5.5151 -5.1950 -2.5039 -2.1389 -2.0811
-0.7663
k = 0.2400 0.0000 0.0000 ( 13211 PWs) bands (ev):
-65.4229 -39.6518 -39.5577 -39.4494 -18.2449 -17.1895 -9.8360 -8.4146
-7.8373 -7.3718 -6.8457 -5.5087 -5.1339 -2.4627 -2.1391 -2.0702
-0.8467
k = 0.2267 0.0000 0.0000 ( 13213 PWs) bands (ev):
-65.4244 -39.6547 -39.5444 -39.4449 -18.3070 -17.2135 -9.8752 -8.3558
-7.7631 -7.2675 -6.8930 -5.5075 -5.0729 -2.4199 -2.1393 -2.0470
-0.9281
k = 0.2133 0.0000 0.0000 ( 13233 PWs) bands (ev):
-65.4258 -39.6576 -39.5312 -39.4407 -18.3668 -17.2365 -9.9181 -8.2908
-7.6879 -7.1650 -6.9416 -5.5115 -5.0135 -2.3760 -2.1356 -2.0155
-1.0099
k = 0.2000 0.0000 0.0000 ( 13225 PWs) bands (ev):
-65.4272 -39.6603 -39.5183 -39.4367 -18.4239 -17.2585 -9.9634 -8.2214
-7.6110 -7.0699 -6.9861 -5.5209 -4.9570 -2.3313 -2.1256 -1.9783
-1.0913
k = 0.1867 0.0000 0.0000 ( 13231 PWs) bands (ev):
-65.4286 -39.6630 -39.5058 -39.4330 -18.4783 -17.2795 -10.0098 -8.1489
-7.5320 -7.0532 -6.9556 -5.5357 -4.9042 -2.2863 -2.1079 -1.9372
-1.1714
k = 0.1733 0.0000 0.0000 ( 13255 PWs) bands (ev):
-65.4298 -39.6655 -39.4937 -39.4296 -18.5296 -17.2992 -10.0564 -8.0748
-7.4509 -7.0979 -6.8674 -5.5559 -4.8559 -2.2419 -2.0814 -1.8940
-1.2494
k = 0.1600 0.0000 0.0000 ( 13263 PWs) bands (ev):
-65.4311 -39.6680 -39.4821 -39.4264 -18.5779 -17.3178 -10.1022 -8.0003
-7.3677 -7.1443 -6.7812 -5.5815 -4.8126 -2.1990 -2.0452 -1.8502
-1.3246
k = 0.1467 0.0000 0.0000 ( 13259 PWs) bands (ev):
-65.4322 -39.6702 -39.4712 -39.4235 -18.6228 -17.3350 -10.1466 -7.9265
-7.2826 -7.1887 -6.7005 -5.6127 -4.7742 -2.1578 -1.9998 -1.8074
-1.3958
k = 0.1333 0.0000 0.0000 ( 13265 PWs) bands (ev):
-65.4333 -39.6723 -39.4609 -39.4208 -18.6643 -17.3510 -10.1888 -7.8547
-7.2332 -7.1930 -6.6261 -5.6493 -4.7409 -2.1179 -1.9469 -1.7670
-1.4618
k = 0.1200 0.0000 0.0000 ( 13283 PWs) bands (ev):
-65.4342 -39.6743 -39.4514 -39.4184 -18.7022 -17.3656 -10.2284 -7.7858
-7.2711 -7.1053 -6.5585 -5.6915 -4.7123 -2.0788 -1.8889 -1.7316
-1.5206
k = 0.1067 0.0000 0.0000 ( 13281 PWs) bands (ev):
-65.4351 -39.6760 -39.4426 -39.4162 -18.7365 -17.3787 -10.2649 -7.7210
-7.3067 -7.0152 -6.4980 -5.7391 -4.6883 -2.0402 -1.8283 -1.7064
-1.5667
k = 0.0933 0.0000 0.0000 ( 13275 PWs) bands (ev):
-65.4359 -39.6776 -39.4348 -39.4143 -18.7670 -17.3904 -10.2979 -7.6610
-7.3387 -6.9240 -6.4447 -5.7920 -4.6684 -2.0024 -1.7675 -1.7035
-1.5882
k = 0.0800 0.0000 0.0000 ( 13265 PWs) bands (ev):
-65.4366 -39.6790 -39.4279 -39.4127 -18.7936 -17.4006 -10.3271 -7.6070
-7.3668 -6.8323 -6.3987 -5.8502 -4.6522 -1.9662 -1.7270 -1.7082
-1.5818
k = 0.0667 0.0000 0.0000 ( 13263 PWs) bands (ev):
-65.4372 -39.6802 -39.4219 -39.4113 -18.8162 -17.4093 -10.3523 -7.5597
-7.3909 -6.7403 -6.3600 -5.9133 -4.6393 -1.9326 -1.7580 -1.6540
-1.5645
k = 0.0533 0.0000 0.0000 ( 13281 PWs) bands (ev):
-65.4377 -39.6811 -39.4170 -39.4102 -18.8349 -17.4165 -10.3731 -7.5198
-7.4107 -6.6487 -6.3284 -5.9811 -4.6293 -1.9029 -1.7875 -1.6057
-1.5466
k = 0.0400 0.0000 0.0000 ( 13261 PWs) bands (ev):
-65.4381 -39.6819 -39.4131 -39.4093 -18.8494 -17.4221 -10.3895 -7.4881
-7.4263 -6.5579 -6.3040 -6.0532 -4.6219 -1.8783 -1.8119 -1.5657
-1.5314
k = 0.0267 0.0000 0.0000 ( 13275 PWs) bands (ev):
-65.4384 -39.6825 -39.4104 -39.4086 -18.8598 -17.4261 -10.4013 -7.4651
-7.4374 -6.4686 -6.2866 -6.1291 -4.6168 -1.8598 -1.8299 -1.5357
-1.5200
k = 0.0133 0.0000 0.0000 ( 13267 PWs) bands (ev):
-65.4385 -39.6828 -39.4087 -39.4083 -18.8661 -17.4285 -10.4084 -7.4511
-7.4441 -6.3818 -6.2762 -6.2078 -4.6138 -1.8484 -1.8408 -1.5170
-1.5131
k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev):
-65.4386 -39.6829 -39.4081 -39.4081 -18.8682 -17.4293 -10.4108 -7.4464
-7.4464 -6.3141 -6.2728 -6.2728 -4.6129 -1.8445 -1.8445 -1.5107
-1.5107
Writing output data file single_+0.10_nob.save
init_run : 0.81s CPU 0.99s WALL ( 1 calls)
electrons : 128.43s CPU 129.72s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:atom : 0.11s CPU 0.12s WALL ( 109 calls)
wfcinit:wfcr : 7.05s CPU 7.11s WALL ( 109 calls)
potinit : 0.09s CPU 0.22s WALL ( 1 calls)
Called by electrons:
c_bands : 128.43s CPU 129.72s WALL ( 1 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 1 calls)
v_h : 0.01s CPU 0.01s WALL ( 1 calls)
v_xc : 0.01s CPU 0.01s WALL ( 1 calls)
newd : 0.22s CPU 0.25s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.15s CPU 0.16s WALL ( 109 calls)
cegterg : 120.47s CPU 121.66s WALL ( 174 calls)
Called by sum_band:
Called by *egterg:
h_psi : 107.77s CPU 108.87s WALL ( 2742 calls)
s_psi : 2.13s CPU 2.15s WALL ( 2742 calls)
g_psi : 0.60s CPU 0.61s WALL ( 2459 calls)
cdiaghg : 1.85s CPU 1.87s WALL ( 2568 calls)
cegterg:over : 5.41s CPU 5.45s WALL ( 2459 calls)
cegterg:upda : 3.97s CPU 3.99s WALL ( 2459 calls)
cegterg:last : 3.62s CPU 3.65s WALL ( 719 calls)
Called by h_psi:
h_psi:pot : 107.13s CPU 108.22s WALL ( 2742 calls)
h_psi:calbec : 2.87s CPU 2.89s WALL ( 2742 calls)
vloc_psi : 102.21s CPU 103.26s WALL ( 2742 calls)
add_vuspsi : 2.03s CPU 2.05s WALL ( 2742 calls)
General routines
calbec : 2.85s CPU 2.88s WALL ( 2742 calls)
fft : 0.07s CPU 0.07s WALL ( 7 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 75.30s CPU 75.98s WALL ( 73352 calls)
interpolate : 0.01s CPU 0.01s WALL ( 1 calls)
davcio : 0.05s CPU 0.07s WALL ( 218 calls)
Parallel routines
fft_scatt_xy : 5.73s CPU 5.78s WALL ( 73360 calls)
fft_scatt_yz : 12.81s CPU 12.93s WALL ( 73360 calls)
PWSCF : 2m 9.77s CPU 2m12.26s WALL
This run was terminated on: 19: 7:37 16Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink