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quantum-espresso/PW/examples/gatefield/reference/single_+0.10.bands.out

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Program PWSCF v.6.1 (svn rev. 13719M) starts on 16Aug2017 at 19: 1:15
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.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 1.8633169 )
2 Mo tau( 2) = ( 0.0000000 0.5773503 2.3504049 )
3 S tau( 3) = ( 0.0000000 -0.5773503 2.8382038 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 S tau( 1) = ( 0.6666667 0.3333333 0.1552764 )
2 Mo tau( 2) = ( 0.3333333 0.6666667 0.1958671 )
3 S tau( 3) = ( -0.3333333 -0.6666667 0.2365170 )
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: 11.415857
gate-gate contribution: 0.024299
Adding potential to prevent charge spilling into region of the gate
Potential is linearly increased and decreased within the first/last eopreg of block_size
block_size = 0.10000 in units of unit cell length
block_height = 1.00000 in Ry
The potential is recalculated from file :
/home/paulatto/ESPRESSO/espresso/tempdir/single_+0.10.save/charge-density.dat
negative rho (up, down): 1.877E-03 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole -3.2551 Ry au, -8.2735 Debye
Ion. dipole -3.2503 Ry au, -8.2614 Debye
Dipole 0.8423 Ry au, 2.1409 Debye
Dipole field 0.0048 Ry au,
Potential amp. -0.6786 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 2.7 secs
Computing kpt #: 2
total cpu time spent up to now is 3.9 secs
Computing kpt #: 3
total cpu time spent up to now is 5.2 secs
Computing kpt #: 4
total cpu time spent up to now is 6.5 secs
Computing kpt #: 5
total cpu time spent up to now is 7.7 secs
Computing kpt #: 6
total cpu time spent up to now is 9.0 secs
Computing kpt #: 7
total cpu time spent up to now is 10.2 secs
Computing kpt #: 8
total cpu time spent up to now is 11.5 secs
Computing kpt #: 9
total cpu time spent up to now is 12.8 secs
Computing kpt #: 10
total cpu time spent up to now is 14.0 secs
Computing kpt #: 11
total cpu time spent up to now is 15.3 secs
Computing kpt #: 12
total cpu time spent up to now is 16.6 secs
Computing kpt #: 13
total cpu time spent up to now is 17.8 secs
Computing kpt #: 14
total cpu time spent up to now is 19.1 secs
Computing kpt #: 15
total cpu time spent up to now is 20.4 secs
Computing kpt #: 16
total cpu time spent up to now is 21.6 secs
Computing kpt #: 17
total cpu time spent up to now is 22.9 secs
Computing kpt #: 18
total cpu time spent up to now is 24.2 secs
Computing kpt #: 19
total cpu time spent up to now is 25.4 secs
Computing kpt #: 20
total cpu time spent up to now is 26.7 secs
Computing kpt #: 21
total cpu time spent up to now is 28.0 secs
Computing kpt #: 22
total cpu time spent up to now is 29.2 secs
Computing kpt #: 23
total cpu time spent up to now is 30.5 secs
Computing kpt #: 24
total cpu time spent up to now is 31.8 secs
Computing kpt #: 25
total cpu time spent up to now is 33.1 secs
Computing kpt #: 26
total cpu time spent up to now is 34.4 secs
Computing kpt #: 27
total cpu time spent up to now is 35.7 secs
Computing kpt #: 28
total cpu time spent up to now is 37.0 secs
Computing kpt #: 29
total cpu time spent up to now is 38.4 secs
Computing kpt #: 30
total cpu time spent up to now is 39.7 secs
Computing kpt #: 31
total cpu time spent up to now is 41.0 secs
Computing kpt #: 32
total cpu time spent up to now is 42.4 secs
Computing kpt #: 33
total cpu time spent up to now is 43.8 secs
Computing kpt #: 34
total cpu time spent up to now is 45.1 secs
Computing kpt #: 35
total cpu time spent up to now is 46.5 secs
Computing kpt #: 36
total cpu time spent up to now is 47.9 secs
Computing kpt #: 37
total cpu time spent up to now is 49.2 secs
Computing kpt #: 38
total cpu time spent up to now is 50.6 secs
Computing kpt #: 39
total cpu time spent up to now is 52.0 secs
Computing kpt #: 40
total cpu time spent up to now is 53.4 secs
Computing kpt #: 41
total cpu time spent up to now is 54.7 secs
Computing kpt #: 42
total cpu time spent up to now is 56.1 secs
Computing kpt #: 43
total cpu time spent up to now is 57.5 secs
Computing kpt #: 44
total cpu time spent up to now is 58.8 secs
Computing kpt #: 45
total cpu time spent up to now is 60.2 secs
Computing kpt #: 46
total cpu time spent up to now is 61.5 secs
Computing kpt #: 47
total cpu time spent up to now is 62.9 secs
Computing kpt #: 48
total cpu time spent up to now is 64.2 secs
Computing kpt #: 49
total cpu time spent up to now is 65.6 secs
Computing kpt #: 50
total cpu time spent up to now is 66.9 secs
Computing kpt #: 51
total cpu time spent up to now is 68.3 secs
Computing kpt #: 52
total cpu time spent up to now is 69.7 secs
Computing kpt #: 53
total cpu time spent up to now is 71.1 secs
Computing kpt #: 54
total cpu time spent up to now is 72.4 secs
Computing kpt #: 55
total cpu time spent up to now is 73.7 secs
Computing kpt #: 56
total cpu time spent up to now is 75.1 secs
Computing kpt #: 57
total cpu time spent up to now is 76.4 secs
Computing kpt #: 58
total cpu time spent up to now is 77.7 secs
Computing kpt #: 59
total cpu time spent up to now is 79.0 secs
Computing kpt #: 60
total cpu time spent up to now is 80.2 secs
Computing kpt #: 61
total cpu time spent up to now is 81.5 secs
Computing kpt #: 62
total cpu time spent up to now is 82.8 secs
Computing kpt #: 63
total cpu time spent up to now is 84.1 secs
Computing kpt #: 64
total cpu time spent up to now is 85.4 secs
Computing kpt #: 65
total cpu time spent up to now is 86.8 secs
Computing kpt #: 66
total cpu time spent up to now is 88.1 secs
Computing kpt #: 67
total cpu time spent up to now is 89.4 secs
Computing kpt #: 68
total cpu time spent up to now is 90.7 secs
Computing kpt #: 69
total cpu time spent up to now is 92.1 secs
Computing kpt #: 70
total cpu time spent up to now is 93.4 secs
Computing kpt #: 71
total cpu time spent up to now is 94.7 secs
Computing kpt #: 72
total cpu time spent up to now is 96.0 secs
Computing kpt #: 73
total cpu time spent up to now is 97.3 secs
Computing kpt #: 74
total cpu time spent up to now is 98.6 secs
Computing kpt #: 75
total cpu time spent up to now is 99.9 secs
Computing kpt #: 76
total cpu time spent up to now is 101.2 secs
Computing kpt #: 77
total cpu time spent up to now is 102.5 secs
Computing kpt #: 78
total cpu time spent up to now is 103.7 secs
Computing kpt #: 79
total cpu time spent up to now is 105.0 secs
Computing kpt #: 80
total cpu time spent up to now is 106.3 secs
Computing kpt #: 81
total cpu time spent up to now is 107.6 secs
Computing kpt #: 82
total cpu time spent up to now is 108.9 secs
Computing kpt #: 83
total cpu time spent up to now is 110.1 secs
Computing kpt #: 84
total cpu time spent up to now is 111.4 secs
Computing kpt #: 85
total cpu time spent up to now is 112.7 secs
Computing kpt #: 86
total cpu time spent up to now is 114.0 secs
Computing kpt #: 87
total cpu time spent up to now is 115.3 secs
Computing kpt #: 88
total cpu time spent up to now is 116.5 secs
Computing kpt #: 89
total cpu time spent up to now is 117.8 secs
Computing kpt #: 90
total cpu time spent up to now is 119.1 secs
Computing kpt #: 91
total cpu time spent up to now is 120.3 secs
Computing kpt #: 92
total cpu time spent up to now is 121.6 secs
Computing kpt #: 93
total cpu time spent up to now is 122.9 secs
Computing kpt #: 94
total cpu time spent up to now is 124.1 secs
Computing kpt #: 95
total cpu time spent up to now is 125.4 secs
Computing kpt #: 96
total cpu time spent up to now is 126.7 secs
Computing kpt #: 97
total cpu time spent up to now is 127.9 secs
Computing kpt #: 98
total cpu time spent up to now is 129.2 secs
Computing kpt #: 99
total cpu time spent up to now is 130.5 secs
Computing kpt #: 100
total cpu time spent up to now is 131.8 secs
Computing kpt #: 101
total cpu time spent up to now is 133.0 secs
Computing kpt #: 102
total cpu time spent up to now is 134.3 secs
Computing kpt #: 103
total cpu time spent up to now is 135.6 secs
Computing kpt #: 104
total cpu time spent up to now is 136.8 secs
Computing kpt #: 105
total cpu time spent up to now is 138.1 secs
Computing kpt #: 106
total cpu time spent up to now is 139.4 secs
Computing kpt #: 107
total cpu time spent up to now is 140.6 secs
Computing kpt #: 108
total cpu time spent up to now is 141.9 secs
Computing kpt #: 109
total cpu time spent up to now is 143.2 secs
ethr = 3.86E-12, avg # of iterations = 24.6
total cpu time spent up to now is 143.2 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev):
-64.7826 -39.0272 -38.7519 -38.7519 -18.2125 -16.7753 -9.7545 -6.7895
-6.7895 -5.6496 -5.6167 -5.6167 -3.9455 -1.1890 -1.1890 -0.8569
-0.8569
k = 0.0152 0.0087 0.0000 ( 13265 PWs) bands (ev):
-64.7825 -39.0271 -38.7529 -38.7521 -18.2089 -16.7739 -9.7504 -6.7976
-6.7856 -5.7477 -5.6227 -5.5233 -3.9472 -1.1957 -1.1827 -0.8676
-0.8609
k = 0.0303 0.0175 0.0000 ( 13261 PWs) bands (ev):
-64.7823 -39.0265 -38.7558 -38.7528 -18.1981 -16.7698 -9.7382 -6.8215
-6.7741 -5.8641 -5.6403 -5.4211 -3.9526 -1.2149 -1.1641 -0.8987
-0.8728
k = 0.0455 0.0262 0.0000 ( 13267 PWs) bands (ev):
-64.7818 -39.0255 -38.7605 -38.7539 -18.1802 -16.7629 -9.7180 -6.8607
-6.7549 -5.9838 -5.6692 -5.3258 -3.9620 -1.2449 -1.1342 -0.9478
-0.8916
k = 0.0606 0.0350 0.0000 ( 13267 PWs) bands (ev):
-64.7811 -39.0242 -38.7671 -38.7553 -18.1553 -16.7533 -9.6901 -6.9141
-6.7282 -6.1057 -5.7084 -5.2392 -3.9759 -1.2827 -1.0960 -1.0113
-0.9150
k = 0.0758 0.0437 0.0000 ( 13279 PWs) bands (ev):
-64.7803 -39.0226 -38.7755 -38.7572 -18.1234 -16.7411 -9.6550 -6.9800
-6.6943 -6.2292 -5.7571 -5.1629 -3.9952 -1.3252 -1.0846 -1.0578
-0.9350
k = 0.0909 0.0525 0.0000 ( 13269 PWs) bands (ev):
-64.7793 -39.0206 -38.7856 -38.7595 -18.0849 -16.7263 -9.6132 -7.0568
-6.6532 -6.3539 -5.8141 -5.0986 -4.0209 -1.3693 -1.1623 -1.0472
-0.9245
k = 0.1061 0.0612 0.0000 ( 13255 PWs) bands (ev):
-64.7781 -39.0183 -38.7973 -38.7622 -18.0398 -16.7090 -9.5654 -7.1426
-6.6053 -6.4793 -5.8780 -5.0478 -4.0539 -1.4134 -1.2376 -1.0760
-0.8724
k = 0.1212 0.0700 0.0000 ( 13249 PWs) bands (ev):
-64.7768 -39.0156 -38.8104 -38.7651 -17.9884 -16.6892 -9.5127 -7.2351
-6.6052 -6.5511 -5.9477 -5.0116 -4.0953 -1.4591 -1.3012 -1.1210
-0.8022
k = 0.1364 0.0787 0.0000 ( 13251 PWs) bands (ev):
-64.7753 -39.0127 -38.8249 -38.7684 -17.9310 -16.6672 -9.4564 -7.3320
-6.7314 -6.4908 -6.0219 -4.9909 -4.1459 -1.5101 -1.3429 -1.1727
-0.7242
k = 0.1515 0.0875 0.0000 ( 13233 PWs) bands (ev):
-64.7737 -39.0096 -38.8406 -38.7720 -17.8679 -16.6430 -9.3980 -7.4309
-6.8576 -6.4252 -6.0991 -4.9855 -4.2061 -1.5658 -1.3580 -1.2279
-0.6419
k = 0.1667 0.0962 0.0000 ( 13229 PWs) bands (ev):
-64.7720 -39.0062 -38.8574 -38.7758 -17.7995 -16.6167 -9.3397 -7.5292
-6.9836 -6.3559 -6.1773 -4.9950 -4.2758 -1.6199 -1.3494 -1.2847
-0.5575
k = 0.1818 0.1050 0.0000 ( 13236 PWs) bands (ev):
-64.7702 -39.0027 -38.8750 -38.7798 -17.7262 -16.5886 -9.2841 -7.6238
-7.1094 -6.2980 -6.2408 -5.0179 -4.3541 -1.6671 -1.3420 -1.3209
-0.4725
k = 0.1970 0.1137 0.0000 ( 13224 PWs) bands (ev):
-64.7684 -38.9989 -38.8935 -38.7840 -17.6484 -16.5588 -9.2344 -7.7117
-7.2345 -6.3507 -6.1902 -5.0525 -4.4395 -1.7042 -1.3986 -1.2754
-0.3883
k = 0.2121 0.1225 0.0000 ( 13218 PWs) bands (ev):
-64.7664 -38.9951 -38.9124 -38.7884 -17.5666 -16.5275 -9.1944 -7.7895
-7.3587 -6.4300 -6.1095 -5.0964 -4.5297 -1.7301 -1.4536 -1.2154
-0.3058
k = 0.2273 0.1312 0.0000 ( 13208 PWs) bands (ev):
-64.7644 -38.9911 -38.9318 -38.7928 -17.4813 -16.4949 -9.1680 -7.8542
-7.4815 -6.5100 -6.0245 -5.1474 -4.6218 -1.7447 -1.5062 -1.1436
-0.2261
k = 0.2424 0.1400 0.0000 ( 13202 PWs) bands (ev):
-64.7624 -38.9871 -38.9513 -38.7973 -17.3931 -16.4613 -9.1586 -7.9039
-7.6020 -6.5888 -5.9373 -5.2032 -4.7124 -1.7485 -1.5556 -1.0624
-0.1498
k = 0.2576 0.1487 0.0000 ( 13156 PWs) bands (ev):
-64.7604 -38.9831 -38.9709 -38.8018 -17.3027 -16.4269 -9.1682 -7.9393
-7.7187 -6.6655 -5.8492 -5.2615 -4.7980 -1.7424 -1.6012 -0.9742
-0.0775
k = 0.2727 0.1575 0.0000 ( 13192 PWs) bands (ev):
-64.7584 -38.9903 -38.9791 -38.8063 -17.2107 -16.3920 -9.1964 -7.9669
-7.8265 -6.7395 -5.7610 -5.3206 -4.8749 -1.7275 -1.6423 -0.8816
-0.0097
k = 0.2879 0.1662 0.0000 ( 13166 PWs) bands (ev):
-64.7564 -39.0094 -38.9751 -38.8107 -17.1179 -16.3569 -9.2409 -8.0117
-7.9038 -6.8105 -5.6737 -5.3788 -4.9395 -1.7051 -1.6786 -0.7867
0.0532
k = 0.3030 0.1750 0.0000 ( 13174 PWs) bands (ev):
-64.7545 -39.0281 -38.9713 -38.8150 -17.0251 -16.3219 -9.2979 -8.0977
-7.9312 -6.8780 -5.5884 -5.4348 -4.9889 -1.7096 -1.6764 -0.6917
0.1112
k = 0.3182 0.1837 0.0000 ( 13180 PWs) bands (ev):
-64.7526 -39.0461 -38.9675 -38.8192 -16.9332 -16.2873 -9.3634 -8.1979
-7.9401 -6.9416 -5.5059 -5.4878 -5.0208 -1.7352 -1.6424 -0.5986
0.1641
k = 0.3333 0.1925 0.0000 ( 13208 PWs) bands (ev):
-64.7508 -39.0632 -38.9639 -38.8232 -16.8430 -16.2535 -9.4339 -8.2976
-7.9480 -7.0011 -5.5372 -5.4272 -5.0340 -1.7555 -1.6043 -0.5092
0.2119
k = 0.3485 0.2012 0.0000 ( 13202 PWs) bands (ev):
-64.7491 -39.0794 -38.9605 -38.8270 -16.7557 -16.2208 -9.5064 -8.3932
-7.9601 -7.0561 -5.5825 -5.3530 -5.0288 -1.7704 -1.5631 -0.4252
0.2547
k = 0.3636 0.2099 0.0000 ( 13200 PWs) bands (ev):
-64.7475 -39.0946 -38.9573 -38.8305 -16.6722 -16.1895 -9.5783 -8.4831
-7.9780 -7.1065 -5.6236 -5.2842 -5.0066 -1.7803 -1.5197 -0.3477
0.2926
k = 0.3788 0.2187 0.0000 ( 13206 PWs) bands (ev):
-64.7460 -39.1084 -38.9544 -38.8337 -16.5937 -16.1601 -9.6477 -8.5661
-8.0011 -7.1521 -5.6603 -5.2215 -4.9704 -1.7858 -1.4752 -0.2780
0.3258
k = 0.3939 0.2274 0.0000 ( 13184 PWs) bands (ev):
-64.7447 -39.1210 -38.9518 -38.8367 -16.5212 -16.1328 -9.7129 -8.6414
-8.0282 -7.1927 -5.6925 -5.1653 -4.9238 -1.7875 -1.4306 -0.2167
0.3545
k = 0.4091 0.2362 0.0000 ( 13204 PWs) bands (ev):
-64.7435 -39.1320 -38.9494 -38.8393 -16.4558 -16.1080 -9.7725 -8.7083
-8.0572 -7.2282 -5.7203 -5.1161 -4.8712 -1.7862 -1.3871 -0.1642
0.3788
k = 0.4242 0.2449 0.0000 ( 13218 PWs) bands (ev):
-64.7425 -39.1416 -38.9474 -38.8415 -16.3986 -16.0861 -9.8251 -8.7661
-8.0859 -7.2584 -5.7437 -5.0742 -4.8170 -1.7829 -1.3459 -0.1206
0.3990
k = 0.4394 0.2537 0.0000 ( 13218 PWs) bands (ev):
-64.7416 -39.1495 -38.9457 -38.8434 -16.3506 -16.0674 -9.8698 -8.8142
-8.1124 -7.2832 -5.7626 -5.0398 -4.7657 -1.7785 -1.3086 -0.0858
0.4153
k = 0.4545 0.2624 0.0000 ( 13230 PWs) bands (ev):
-64.7410 -39.1557 -38.9444 -38.8448 -16.3125 -16.0522 -9.9057 -8.8521
-8.1349 -7.3026 -5.7773 -5.0130 -4.7211 -1.7739 -1.2770 -0.0595
0.4277
k = 0.4697 0.2712 0.0000 ( 13236 PWs) bands (ev):
-64.7405 -39.1602 -38.9434 -38.8459 -16.2849 -16.0410 -9.9318 -8.8794
-8.1520 -7.3165 -5.7877 -4.9938 -4.6866 -1.7700 -1.2527 -0.0411
0.4365
k = 0.4848 0.2799 0.0000 ( 13234 PWs) bands (ev):
-64.7402 -39.1629 -38.9428 -38.8465 -16.2682 -16.0342 -9.9477 -8.8960
-8.1627 -7.3249 -5.7939 -4.9823 -4.6649 -1.7674 -1.2374 -0.0302
0.4418
k = 0.5000 0.2887 0.0000 ( 13238 PWs) bands (ev):
-64.7401 -39.1638 -38.9426 -38.8467 -16.2626 -16.0319 -9.9531 -8.9015
-8.1663 -7.3276 -5.7960 -4.9785 -4.6575 -1.7664 -1.2321 -0.0266
0.4435
k = 0.5067 0.2771 0.0000 ( 13252 PWs) bands (ev):
-64.7401 -39.1636 -38.9426 -38.8472 -16.2617 -16.0312 -9.9504 -8.9042
-8.1654 -7.3273 -5.7956 -4.9991 -4.6465 -1.7651 -1.2312 -0.0229
0.4345
k = 0.5133 0.2656 0.0000 ( 13236 PWs) bands (ev):
-64.7400 -39.1629 -38.9425 -38.8486 -16.2590 -16.0294 -9.9423 -8.9123
-8.1628 -7.3262 -5.7944 -5.0543 -4.6202 -1.7615 -1.2282 -0.0121
0.4082
k = 0.5200 0.2540 0.0000 ( 13230 PWs) bands (ev):
-64.7399 -39.1618 -38.9423 -38.8509 -16.2545 -16.0263 -9.9290 -8.9257
-8.1584 -7.3243 -5.7927 -5.1330 -4.5886 -1.7563 -1.2225 0.0052
0.3670
k = 0.5267 0.2425 0.0000 ( 13234 PWs) bands (ev):
-64.7398 -39.1603 -38.9421 -38.8540 -16.2482 -16.0221 -9.9103 -8.9442
-8.1523 -7.3212 -5.7910 -5.2279 -4.5576 -1.7510 -1.2134 0.0270
0.3147
k = 0.5333 0.2309 0.0000 ( 13216 PWs) bands (ev):
-64.7396 -39.1583 -38.9417 -38.8581 -16.2403 -16.0167 -9.8864 -8.9676
-8.1446 -7.3167 -5.7901 -5.3349 -4.5295 -1.7472 -1.1998 0.0476
0.2595
k = 0.5400 0.2194 0.0000 ( 13214 PWs) bands (ev):
-64.7395 -39.1558 -38.9414 -38.8629 -16.2309 -16.0103 -9.8575 -8.9956
-8.1353 -7.3105 -5.7912 -5.4509 -4.5047 -1.7467 -1.1806 0.0501
0.2206
k = 0.5467 0.2078 0.0000 ( 13232 PWs) bands (ev):
-64.7392 -39.1530 -38.9409 -38.8686 -16.2200 -16.0028 -9.8235 -9.0278
-8.1246 -7.3022 -5.7976 -5.5712 -4.4830 -1.7511 -1.1549 0.0106
0.2243
k = 0.5533 0.1963 0.0000 ( 13216 PWs) bands (ev):
-64.7390 -39.1498 -38.9404 -38.8750 -16.2077 -15.9945 -9.7847 -9.0637
-8.1126 -7.2917 -5.8223 -5.6820 -4.4636 -1.7617 -1.1223 -0.0595
0.2605
k = 0.5600 0.1848 0.0000 ( 13234 PWs) bands (ev):
-64.7387 -39.1461 -38.9399 -38.8821 -16.1943 -15.9853 -9.7413 -9.1027
-8.0996 -7.2788 -5.9034 -5.7444 -4.4456 -1.7790 -1.0828 -0.1405
0.3111
k = 0.5667 0.1732 0.0000 ( 13226 PWs) bands (ev):
-64.7384 -39.1421 -38.9393 -38.8898 -16.1799 -15.9754 -9.6934 -9.1441
-8.0857 -7.2632 -6.0318 -5.7663 -4.4283 -1.8030 -1.0372 -0.2243
0.3691
k = 0.5733 0.1617 0.0000 ( 13234 PWs) bands (ev):
-64.7381 -39.1377 -38.9387 -38.8981 -16.1646 -15.9649 -9.6415 -9.1870
-8.0712 -7.2451 -6.1746 -5.7800 -4.4108 -1.8335 -0.9862 -0.3073
0.4312
k = 0.5800 0.1501 0.0000 ( 13236 PWs) bands (ev):
-64.7378 -39.1329 -38.9381 -38.9068 -16.1487 -15.9540 -9.5860 -9.2305
-8.0566 -7.2245 -6.3225 -5.7936 -4.3923 -1.8699 -0.9311 -0.3873
0.4957
k = 0.5867 0.1386 0.0000 ( 13218 PWs) bands (ev):
-64.7375 -39.1278 -38.9374 -38.9160 -16.1324 -15.9427 -9.5280 -9.2731
-8.0423 -7.2014 -6.4723 -5.8092 -4.3723 -1.9113 -0.8732 -0.4628
0.5611
k = 0.5933 0.1270 0.0000 ( 13214 PWs) bands (ev):
-64.7371 -39.1224 -38.9368 -38.9255 -16.1159 -15.9313 -9.4706 -9.3111
-8.0287 -7.1761 -6.6218 -5.8275 -4.3502 -1.9571 -0.8138 -0.5324
0.6261
k = 0.6000 0.1155 0.0000 ( 13222 PWs) bands (ev):
-64.7368 -39.1167 -38.9361 -38.9353 -16.0995 -15.9198 -9.4292 -9.3288
-8.0167 -7.1488 -6.7693 -5.8487 -4.3259 -2.0063 -0.7556 -0.5937
0.6894
k = 0.6067 0.1039 0.0000 ( 13212 PWs) bands (ev):
-64.7365 -39.1108 -38.9452 -38.9355 -16.0834 -15.9086 -9.4361 -9.2935
-8.0071 -7.1200 -6.9128 -5.8727 -4.2993 -2.0580 -0.7108 -0.6354
0.7499
k = 0.6133 0.0924 0.0000 ( 13224 PWs) bands (ev):
-64.7362 -39.1046 -38.9552 -38.9349 -16.0678 -15.8976 -9.4671 -9.2292
-8.0013 -7.0905 -7.0497 -5.8990 -4.2705 -2.1110 -0.7247 -0.6127
0.8065
k = 0.6200 0.0808 0.0000 ( 13212 PWs) bands (ev):
-64.7359 -39.0983 -38.9651 -38.9343 -16.0531 -15.8873 -9.5011 -9.1571
-8.0010 -7.1788 -7.0591 -5.9272 -4.2401 -2.1641 -0.7630 -0.5609
0.8582
k = 0.6267 0.0693 0.0000 ( 13214 PWs) bands (ev):
-64.7356 -39.0919 -38.9748 -38.9338 -16.0395 -15.8776 -9.5333 -9.0821
-8.0089 -7.2941 -7.0288 -5.9563 -4.2089 -2.2160 -0.7986 -0.5084
0.9042
k = 0.6333 0.0577 0.0000 ( 13192 PWs) bands (ev):
-64.7354 -39.0855 -38.9842 -38.9333 -16.0273 -15.8689 -9.5621 -9.0061
-8.0279 -7.3923 -6.9996 -5.9853 -4.1778 -2.2650 -0.8283 -0.4596
0.9439
k = 0.6400 0.0462 0.0000 ( 13179 PWs) bands (ev):
-64.7352 -39.0792 -38.9929 -38.9329 -16.0168 -15.8614 -9.5868 -8.9313
-8.0599 -7.4692 -6.9725 -6.0128 -4.1483 -2.3094 -0.8518 -0.4164
0.9765
k = 0.6467 0.0346 0.0000 ( 13197 PWs) bands (ev):
-64.7350 -39.0735 -39.0008 -38.9325 -16.0082 -15.8552 -9.6067 -8.8607
-8.1037 -7.5231 -6.9490 -6.0373 -4.1223 -2.3472 -0.8693 -0.3805
1.0019
k = 0.6533 0.0231 0.0000 ( 13217 PWs) bands (ev):
-64.7349 -39.0685 -39.0073 -38.9323 -16.0017 -15.8505 -9.6214 -8.7992
-8.1519 -7.5559 -6.9305 -6.0569 -4.1014 -2.3763 -0.8810 -0.3533
1.0199
k = 0.6600 0.0115 0.0000 ( 13211 PWs) bands (ev):
-64.7348 -39.0651 -39.0117 -38.9322 -15.9976 -15.8476 -9.6305 -8.7549
-8.1917 -7.5723 -6.9185 -6.0698 -4.0877 -2.3949 -0.8877 -0.3361
1.0305
k = 0.6667 0.0000 0.0000 ( 13251 PWs) bands (ev):
-64.7348 -39.0639 -39.0133 -38.9321 -15.9962 -15.8466 -9.6335 -8.7384
-8.2076 -7.5769 -6.9144 -6.0744 -4.0828 -2.4014 -0.8897 -0.3301
1.0339
k = 0.6533 0.0000 0.0000 ( 13217 PWs) bands (ev):
-64.7348 -39.0650 -39.0118 -38.9322 -15.9977 -15.8476 -9.6304 -8.7548
-8.1908 -7.5732 -6.9187 -6.0696 -4.0880 -2.3947 -0.8879 -0.3364
1.0307
k = 0.6400 0.0000 0.0000 ( 13205 PWs) bands (ev):
-64.7349 -39.0680 -39.0077 -38.9323 -16.0023 -15.8509 -9.6208 -8.7978
-8.1454 -7.5635 -6.9315 -6.0550 -4.1036 -2.3748 -0.8830 -0.3554
1.0212
k = 0.6267 0.0000 0.0000 ( 13199 PWs) bands (ev):
-64.7350 -39.0719 -39.0019 -38.9326 -16.0103 -15.8563 -9.6047 -8.8558
-8.0816 -7.5490 -6.9520 -6.0311 -4.1294 -2.3422 -0.8759 -0.3874
1.0063
k = 0.6133 0.0000 0.0000 ( 13211 PWs) bands (ev):
-64.7353 -39.0761 -38.9951 -38.9331 -16.0218 -15.8640 -9.5819 -8.9195
-8.0086 -7.5301 -6.9789 -5.9988 -4.1644 -2.2986 -0.8675 -0.4321
0.9866
k = 0.6000 0.0000 0.0000 ( 13237 PWs) bands (ev):
-64.7356 -39.0802 -38.9876 -38.9336 -16.0371 -15.8739 -9.5524 -8.9834
-7.9325 -7.5062 -7.0105 -5.9595 -4.2070 -2.2458 -0.8589 -0.4884
0.9632
k = 0.5867 0.0000 0.0000 ( 13221 PWs) bands (ev):
-64.7359 -39.0838 -38.9797 -38.9344 -16.0565 -15.8860 -9.5164 -9.0442
-7.8583 -7.4761 -7.0451 -5.9144 -4.2556 -2.1863 -0.8514 -0.5550
0.9368
k = 0.5733 0.0000 0.0000 ( 13215 PWs) bands (ev):
-64.7363 -39.0867 -38.9715 -38.9352 -16.0800 -15.9000 -9.4740 -9.0997
-7.7906 -7.4379 -7.0810 -5.8647 -4.3084 -2.1226 -0.8469 -0.6291
0.9085
k = 0.5600 0.0000 0.0000 ( 13199 PWs) bands (ev):
-64.7369 -39.0890 -38.9632 -38.9362 -16.1079 -15.9160 -9.4256 -9.1484
-7.7336 -7.3900 -7.1161 -5.8116 -4.3636 -2.0569 -0.8497 -0.7057
0.8790
k = 0.5467 0.0000 0.0000 ( 13205 PWs) bands (ev):
-64.7374 -39.0904 -38.9548 -38.9374 -16.1401 -15.9336 -9.3727 -9.1883
-7.6897 -7.3339 -7.1465 -5.7558 -4.4199 -1.9919 -0.8736 -0.7696
0.8492
k = 0.5333 0.0000 0.0000 ( 13195 PWs) bands (ev):
-64.7381 -39.0909 -38.9463 -38.9387 -16.1768 -15.9528 -9.3208 -9.2138
-7.6587 -7.2827 -7.1597 -5.6982 -4.4757 -1.9296 -0.9374 -0.8008
0.8197
k = 0.5200 0.0000 0.0000 ( 13211 PWs) bands (ev):
-64.7389 -39.0906 -38.9402 -38.9379 -16.2179 -15.9735 -9.2943 -9.2003
-7.6389 -7.2695 -7.1244 -5.6395 -4.5299 -1.8726 -1.0227 -0.8157
0.7910
k = 0.5067 0.0000 0.0000 ( 13189 PWs) bands (ev):
-64.7397 -39.0893 -38.9418 -38.9295 -16.2631 -15.9954 -9.3003 -9.1409
-7.6283 -7.2868 -7.0504 -5.5803 -4.5817 -1.8231 -1.1119 -0.8295
0.7634
k = 0.4933 0.0000 0.0000 ( 13179 PWs) bands (ev):
-64.7406 -39.0871 -38.9436 -38.9211 -16.3125 -16.0185 -9.3103 -9.0645
-7.6255 -7.3102 -6.9639 -5.5210 -4.6303 -1.7840 -1.1977 -0.8463
0.7370
k = 0.4800 0.0000 0.0000 ( 13181 PWs) bands (ev):
-64.7415 -39.0840 -38.9455 -38.9128 -16.3656 -16.0427 -9.3160 -8.9800
-7.6295 -7.3328 -6.8729 -5.4622 -4.6751 -1.7588 -1.2744 -0.8673
0.7116
k = 0.4667 0.0000 0.0000 ( 13187 PWs) bands (ev):
-64.7426 -39.0799 -38.9476 -38.9046 -16.4222 -16.0679 -9.3160 -8.8894
-7.6394 -7.3528 -6.7803 -5.4042 -4.7158 -1.7514 -1.3367 -0.8927
0.6867
k = 0.4533 0.0000 0.0000 ( 13181 PWs) bands (ev):
-64.7437 -39.0749 -38.9498 -38.8965 -16.4820 -16.0939 -9.3101 -8.7935
-7.6547 -7.3692 -6.6877 -5.3475 -4.7523 -1.7645 -1.3805 -0.9224
0.6617
k = 0.4400 0.0000 0.0000 ( 13199 PWs) bands (ev):
-64.7449 -39.0690 -38.9522 -38.8886 -16.5447 -16.1206 -9.2988 -8.6931
-7.6747 -7.3817 -6.5962 -5.2926 -4.7844 -1.7955 -1.4066 -0.9558
0.6359
k = 0.4267 0.0000 0.0000 ( 13199 PWs) bands (ev):
-64.7461 -39.0621 -38.9546 -38.8808 -16.6099 -16.1480 -9.2825 -8.5885
-7.6988 -7.3898 -6.5069 -5.2398 -4.8121 -1.8373 -1.4206 -0.9924
0.6085
k = 0.4133 0.0000 0.0000 ( 13203 PWs) bands (ev):
-64.7474 -39.0545 -38.9572 -38.8731 -16.6773 -16.1758 -9.2620 -8.4804
-7.7263 -7.3931 -6.4209 -5.1897 -4.8351 -1.8819 -1.4286 -1.0315
0.5786
k = 0.4000 0.0000 0.0000 ( 13207 PWs) bands (ev):
-64.7487 -39.0460 -38.9599 -38.8657 -16.7464 -16.2041 -9.2381 -8.3694
-7.7562 -7.3910 -6.3395 -5.1427 -4.8530 -1.9237 -1.4348 -1.0723
0.5456
k = 0.3867 0.0000 0.0000 ( 13201 PWs) bands (ev):
-64.7501 -39.0367 -38.9627 -38.8584 -16.8169 -16.2326 -9.2118 -8.2562
-7.7875 -7.3830 -6.2643 -5.0996 -4.8647 -1.9589 -1.4413 -1.1141
0.5086
k = 0.3733 0.0000 0.0000 ( 13189 PWs) bands (ev):
-64.7516 -39.0267 -38.9655 -38.8513 -16.8885 -16.2613 -9.1845 -8.1417
-7.8187 -7.3686 -6.1970 -5.0612 -4.8687 -1.9857 -1.4488 -1.1560
0.4674
k = 0.3600 0.0000 0.0000 ( 13203 PWs) bands (ev):
-64.7531 -39.0160 -38.9685 -38.8445 -16.9608 -16.2901 -9.1575 -8.0268
-7.8482 -7.3471 -6.1397 -5.0282 -4.8635 -2.0028 -1.4573 -1.1975
0.4213
k = 0.3467 0.0000 0.0000 ( 13211 PWs) bands (ev):
-64.7546 -39.0048 -38.9715 -38.8378 -17.0334 -16.3188 -9.1326 -7.9132
-7.8737 -7.3176 -6.0943 -5.0002 -4.8480 -2.0101 -1.4662 -1.2377
0.3704
k = 0.3333 0.0000 0.0000 ( 13207 PWs) bands (ev):
-64.7561 -38.9930 -38.9745 -38.8314 -17.1060 -16.3474 -9.1116 -7.8950
-7.8006 -7.2791 -6.0625 -4.9755 -4.8230 -2.0077 -1.4749 -1.2760
0.3145
k = 0.3200 0.0000 0.0000 ( 13209 PWs) bands (ev):
-64.7577 -38.9807 -38.9776 -38.8252 -17.1783 -16.3758 -9.0963 -7.9075
-7.6934 -7.2302 -6.0452 -4.9517 -4.7901 -1.9963 -1.4824 -1.3118
0.2537
k = 0.3067 0.0000 0.0000 ( 13197 PWs) bands (ev):
-64.7592 -38.9807 -38.9680 -38.8193 -17.2500 -16.4038 -9.0886 -7.9105
-7.5922 -7.1698 -6.0424 -4.9281 -4.7507 -1.9769 -1.4879 -1.3443
0.1884
k = 0.2933 0.0000 0.0000 ( 13203 PWs) bands (ev):
-64.7608 -38.9839 -38.9550 -38.8135 -17.3207 -16.4313 -9.0895 -7.9024
-7.4983 -7.0971 -6.0530 -4.9054 -4.7050 -1.9506 -1.4906 -1.3726
0.1189
k = 0.2800 0.0000 0.0000 ( 13209 PWs) bands (ev):
-64.7623 -38.9870 -38.9418 -38.8081 -17.3902 -16.4584 -9.0996 -7.8827
-7.4120 -7.0128 -6.0751 -4.8851 -4.6536 -1.9187 -1.4901 -1.3958
0.0457
k = 0.2667 0.0000 0.0000 ( 13211 PWs) bands (ev):
-64.7639 -38.9901 -38.9284 -38.8028 -17.4583 -16.4848 -9.1187 -7.8514
-7.3317 -6.9192 -6.1067 -4.8687 -4.5972 -1.8827 -1.4869 -1.4117
-0.0306
k = 0.2533 0.0000 0.0000 ( 13211 PWs) bands (ev):
-64.7654 -38.9931 -38.9149 -38.7979 -17.5247 -16.5104 -9.1458 -7.8095
-7.2553 -6.8192 -6.1455 -4.8569 -4.5374 -1.8435 -1.4832 -1.4170
-0.1095
k = 0.2400 0.0000 0.0000 ( 13211 PWs) bands (ev):
-64.7670 -38.9961 -38.9015 -38.7931 -17.5890 -16.5353 -9.1798 -7.7583
-7.1808 -6.7157 -6.1894 -4.8502 -4.4758 -1.8023 -1.4813 -1.4087
-0.1901
k = 0.2267 0.0000 0.0000 ( 13213 PWs) bands (ev):
-64.7684 -38.9991 -38.8881 -38.7887 -17.6512 -16.5593 -9.2189 -7.6993
-7.1063 -6.6114 -6.2367 -4.8487 -4.4143 -1.7597 -1.4795 -1.3879
-0.2718
k = 0.2133 0.0000 0.0000 ( 13233 PWs) bands (ev):
-64.7699 -39.0019 -38.8750 -38.7844 -17.7110 -16.5824 -9.2618 -7.6344
-7.0309 -6.5088 -6.2853 -4.8525 -4.3542 -1.7162 -1.4744 -1.3579
-0.3539
k = 0.2000 0.0000 0.0000 ( 13225 PWs) bands (ev):
-64.7713 -39.0047 -38.8621 -38.7805 -17.7681 -16.6044 -9.3071 -7.5649
-6.9538 -6.4131 -6.3302 -4.8616 -4.2970 -1.6722 -1.4636 -1.3216
-0.4355
k = 0.1867 0.0000 0.0000 ( 13231 PWs) bands (ev):
-64.7726 -39.0073 -38.8496 -38.7768 -17.8225 -16.6253 -9.3535 -7.4924
-6.8746 -6.3960 -6.3001 -4.8761 -4.2435 -1.6280 -1.4455 -1.2812
-0.5158
k = 0.1733 0.0000 0.0000 ( 13255 PWs) bands (ev):
-64.7739 -39.0099 -38.8375 -38.7734 -17.8739 -16.6451 -9.4001 -7.4182
-6.7933 -6.4410 -6.2116 -4.8960 -4.1945 -1.5844 -1.4187 -1.2384
-0.5941
k = 0.1600 0.0000 0.0000 ( 13263 PWs) bands (ev):
-64.7751 -39.0123 -38.8259 -38.7702 -17.9221 -16.6637 -9.4459 -7.3436
-6.7098 -6.4874 -6.1253 -4.9214 -4.1504 -1.5422 -1.3826 -1.1949
-0.6695
k = 0.1467 0.0000 0.0000 ( 13259 PWs) bands (ev):
-64.7762 -39.0146 -38.8150 -38.7672 -17.9671 -16.6810 -9.4903 -7.2698
-6.6246 -6.5319 -6.0446 -4.9523 -4.1113 -1.5014 -1.3377 -1.1521
-0.7409
k = 0.1333 0.0000 0.0000 ( 13265 PWs) bands (ev):
-64.7773 -39.0167 -38.8047 -38.7646 -18.0086 -16.6969 -9.5325 -7.1980
-6.5762 -6.5349 -5.9702 -4.9888 -4.0772 -1.4618 -1.2857 -1.1117
-0.8073
k = 0.1200 0.0000 0.0000 ( 13283 PWs) bands (ev):
-64.7783 -39.0186 -38.7951 -38.7622 -18.0465 -16.7115 -9.5721 -7.1291
-6.6142 -6.4468 -5.9026 -5.0309 -4.0480 -1.4228 -1.2287 -1.0761
-0.8664
k = 0.1067 0.0000 0.0000 ( 13281 PWs) bands (ev):
-64.7792 -39.0204 -38.7864 -38.7600 -18.0808 -16.7247 -9.6086 -7.0642
-6.6498 -6.3565 -5.8420 -5.0784 -4.0234 -1.3842 -1.1692 -1.0503
-0.9133
k = 0.0933 0.0000 0.0000 ( 13275 PWs) bands (ev):
-64.7800 -39.0220 -38.7786 -38.7581 -18.1113 -16.7364 -9.6416 -7.0042
-6.6818 -6.2651 -5.7887 -5.1313 -4.0029 -1.3465 -1.1095 -1.0470
-0.9353
k = 0.0800 0.0000 0.0000 ( 13265 PWs) bands (ev):
-64.7807 -39.0233 -38.7716 -38.7565 -18.1379 -16.7467 -9.6708 -6.9502
-6.7099 -6.1731 -5.7427 -5.1894 -3.9862 -1.3104 -1.0708 -1.0510
-0.9286
k = 0.0667 0.0000 0.0000 ( 13263 PWs) bands (ev):
-64.7813 -39.0245 -38.7657 -38.7551 -18.1605 -16.7554 -9.6960 -6.9028
-6.7340 -6.0809 -5.7039 -5.2526 -3.9729 -1.2769 -1.1021 -0.9978
-0.9111
k = 0.0533 0.0000 0.0000 ( 13281 PWs) bands (ev):
-64.7817 -39.0255 -38.7608 -38.7539 -18.1792 -16.7625 -9.7168 -6.8630
-6.7538 -5.9890 -5.6724 -5.3205 -3.9625 -1.2473 -1.1319 -0.9503
-0.8930
k = 0.0400 0.0000 0.0000 ( 13261 PWs) bands (ev):
-64.7821 -39.0263 -38.7569 -38.7530 -18.1937 -16.7681 -9.7332 -6.8312
-6.7694 -5.8979 -5.6480 -5.3927 -3.9549 -1.2227 -1.1564 -0.9110
-0.8776
k = 0.0267 0.0000 0.0000 ( 13275 PWs) bands (ev):
-64.7824 -39.0268 -38.7542 -38.7524 -18.2041 -16.7721 -9.7450 -6.8082
-6.7805 -5.8082 -5.6306 -5.4689 -3.9496 -1.2043 -1.1744 -0.8814
-0.8662
k = 0.0133 0.0000 0.0000 ( 13267 PWs) bands (ev):
-64.7826 -39.0271 -38.7525 -38.7520 -18.2104 -16.7745 -9.7521 -6.7942
-6.7873 -5.7207 -5.6202 -5.5483 -3.9465 -1.1929 -1.1853 -0.8631
-0.8592
k = 0.0000 0.0000 0.0000 ( 13265 PWs) bands (ev):
-64.7826 -39.0272 -38.7519 -38.7519 -18.2125 -16.7753 -9.7545 -6.7895
-6.7895 -5.6496 -5.6167 -5.6167 -3.9455 -1.1890 -1.1890 -0.8569
-0.8569
Writing output data file single_+0.10.save
init_run : 0.79s CPU 0.98s WALL ( 1 calls)
electrons : 140.75s CPU 141.81s 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 : 6.99s CPU 7.05s WALL ( 109 calls)
potinit : 0.09s CPU 0.23s WALL ( 1 calls)
Called by electrons:
c_bands : 140.75s CPU 141.80s 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 : 0.20s CPU 0.24s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.16s CPU 0.17s WALL ( 109 calls)
cegterg : 132.85s CPU 133.81s WALL ( 218 calls)
Called by sum_band:
Called by *egterg:
h_psi : 118.08s CPU 118.98s WALL ( 3013 calls)
s_psi : 2.34s CPU 2.36s WALL ( 3013 calls)
g_psi : 0.66s CPU 0.66s WALL ( 2686 calls)
cdiaghg : 2.14s CPU 2.15s WALL ( 2795 calls)
cegterg:over : 6.00s CPU 6.04s WALL ( 2686 calls)
cegterg:upda : 4.47s CPU 4.49s WALL ( 2686 calls)
cegterg:last : 3.73s CPU 3.75s WALL ( 763 calls)
Called by h_psi:
h_psi:pot : 117.34s CPU 118.23s WALL ( 3013 calls)
h_psi:calbec : 3.13s CPU 3.15s WALL ( 3013 calls)
vloc_psi : 111.92s CPU 112.77s WALL ( 3013 calls)
add_vuspsi : 2.27s CPU 2.29s WALL ( 3013 calls)
General routines
calbec : 3.11s CPU 3.14s WALL ( 3013 calls)
fft : 0.07s CPU 0.07s WALL ( 7 calls)
ffts : 0.00s CPU 0.00s WALL ( 1 calls)
fftw : 82.98s CPU 83.54s WALL ( 80838 calls)
interpolate : 0.01s CPU 0.01s WALL ( 1 calls)
davcio : 0.05s CPU 0.06s WALL ( 218 calls)
Parallel routines
fft_scatt_xy : 6.27s CPU 6.31s WALL ( 80846 calls)
fft_scatt_yz : 13.80s CPU 13.91s WALL ( 80846 calls)
PWSCF : 2m22.10s CPU 2m24.33s WALL
This run was terminated on: 19: 3:40 16Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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