mirror of https://gitlab.com/QEF/q-e.git
611 lines
22 KiB
Plaintext
611 lines
22 KiB
Plaintext
|
|
Program PWSCF v.6.4rc starts on 1Mar2019 at 15:58:46
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Parallel version (MPI), running on 1 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
|
|
Current dimensions of program PWSCF are:
|
|
Max number of different atomic species (ntypx) = 10
|
|
Max number of k-points (npk) = 40000
|
|
Max angular momentum in pseudopotentials (lmaxx) = 3
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 199 199 73 1917 1917 411
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.1000 a.u.
|
|
unit-cell volume = 56.7452 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
convergence threshold = 1.0E-13
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 6.100000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/home/giannozz/q-e-mio/pseudo/C.pz-vbc.UPF
|
|
MD5 check sum: b3df27665907f6396c9b9f9dac2a9cb5
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 269 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.00000 C ( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found (24 have fractional translation)
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.2500000 -0.2500000 -0.2500000 )
|
|
2 C tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 72
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0011574
|
|
k( 2) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0092593
|
|
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0092593
|
|
k( 4) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0092593
|
|
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0092593
|
|
k( 6) = ( -0.4166667 0.4166667 -0.4166667), wk = 0.0092593
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0046296
|
|
k( 8) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444
|
|
k( 9) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0277778
|
|
k( 10) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0277778
|
|
k( 11) = ( -0.2500000 0.4166667 -0.2500000), wk = 0.0277778
|
|
k( 12) = ( -0.3333333 0.5000000 -0.3333333), wk = 0.0277778
|
|
k( 13) = ( 0.5833333 -0.4166667 0.5833333), wk = 0.0277778
|
|
k( 14) = ( 0.5000000 -0.3333333 0.5000000), wk = 0.0277778
|
|
k( 15) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0277778
|
|
k( 16) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0277778
|
|
k( 17) = ( 0.2500000 -0.0833333 0.2500000), wk = 0.0277778
|
|
k( 18) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0138889
|
|
k( 19) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444
|
|
k( 20) = ( -0.0833333 0.4166667 -0.0833333), wk = 0.0277778
|
|
k( 21) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0277778
|
|
k( 22) = ( -0.2500000 0.5833333 -0.2500000), wk = 0.0277778
|
|
k( 23) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0277778
|
|
k( 24) = ( 0.5833333 -0.2500000 0.5833333), wk = 0.0277778
|
|
k( 25) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0277778
|
|
k( 26) = ( 0.4166667 -0.0833333 0.4166667), wk = 0.0277778
|
|
k( 27) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0138889
|
|
k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0069444
|
|
k( 29) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0277778
|
|
k( 30) = ( -0.1666667 0.6666667 -0.1666667), wk = 0.0277778
|
|
k( 31) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0277778
|
|
k( 32) = ( 0.6666667 -0.1666667 0.6666667), wk = 0.0277778
|
|
k( 33) = ( 0.5833333 -0.0833333 0.5833333), wk = 0.0277778
|
|
k( 34) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0138889
|
|
k( 35) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0069444
|
|
k( 36) = ( -0.0833333 0.7500000 -0.0833333), wk = 0.0277778
|
|
k( 37) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0277778
|
|
k( 38) = ( 0.7500000 -0.0833333 0.7500000), wk = 0.0277778
|
|
k( 39) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0138889
|
|
k( 40) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0069444
|
|
k( 41) = ( 0.9166667 -0.0833333 0.9166667), wk = 0.0277778
|
|
k( 42) = ( 0.8333333 0.0000000 0.8333333), wk = 0.0138889
|
|
k( 43) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0034722
|
|
k( 44) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0277778
|
|
k( 45) = ( -0.2500000 0.4166667 -0.0833333), wk = 0.0555556
|
|
k( 46) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0555556
|
|
k( 47) = ( 0.5833333 -0.4166667 0.7500000), wk = 0.0555556
|
|
k( 48) = ( 0.5000000 -0.3333333 0.6666667), wk = 0.0277778
|
|
k( 49) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778
|
|
k( 50) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.0555556
|
|
k( 51) = ( 0.6666667 -0.3333333 0.8333333), wk = 0.0555556
|
|
k( 52) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.0555556
|
|
k( 53) = ( 0.5000000 -0.1666667 0.6666667), wk = 0.0555556
|
|
k( 54) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.0555556
|
|
k( 55) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0277778
|
|
k( 56) = ( -0.1666667 0.6666667 0.0000000), wk = 0.0277778
|
|
k( 57) = ( 0.7500000 -0.2500000 0.9166667), wk = 0.0555556
|
|
k( 58) = ( 0.6666667 -0.1666667 0.8333333), wk = 0.0555556
|
|
k( 59) = ( 0.5833333 -0.0833333 0.7500000), wk = 0.0555556
|
|
k( 60) = ( 0.5000000 0.0000000 0.6666667), wk = 0.0277778
|
|
k( 61) = ( 0.8333333 -0.1666667 1.0000000), wk = 0.0277778
|
|
k( 62) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.0555556
|
|
k( 63) = ( 0.6666667 0.0000000 0.8333333), wk = 0.0277778
|
|
k( 64) = ( -0.1666667 -1.0000000 0.0000000), wk = 0.0138889
|
|
k( 65) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0277778
|
|
k( 66) = ( 0.5833333 -0.2500000 0.9166667), wk = 0.0555556
|
|
k( 67) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0277778
|
|
k( 68) = ( 0.6666667 -0.1666667 1.0000000), wk = 0.0277778
|
|
k( 69) = ( 0.5833333 -0.0833333 0.9166667), wk = 0.0555556
|
|
k( 70) = ( 0.5000000 0.0000000 0.8333333), wk = 0.0277778
|
|
k( 71) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0138889
|
|
k( 72) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0069444
|
|
|
|
Dense grid: 1917 G-vectors FFT dimensions: ( 20, 20, 20)
|
|
|
|
Estimated max dynamical RAM per process > 2.57 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99994, renormalised to 8.00000
|
|
Starting wfcs are 8 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -22.56221267 Ry
|
|
Harris-Foulkes estimate = -22.68088990 Ry
|
|
estimated scf accuracy < 0.21686343 Ry
|
|
|
|
iteration # 2 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.71E-03, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -22.58046634 Ry
|
|
Harris-Foulkes estimate = -22.58154139 Ry
|
|
estimated scf accuracy < 0.00299122 Ry
|
|
|
|
iteration # 3 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-05, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -22.58128830 Ry
|
|
Harris-Foulkes estimate = -22.58130274 Ry
|
|
estimated scf accuracy < 0.00007580 Ry
|
|
|
|
iteration # 4 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.47E-07, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -22.58130603 Ry
|
|
Harris-Foulkes estimate = -22.58130945 Ry
|
|
estimated scf accuracy < 0.00000569 Ry
|
|
|
|
iteration # 5 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.12E-08, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -22.58130737 Ry
|
|
Harris-Foulkes estimate = -22.58130740 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 6 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.39E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -22.58130740 Ry
|
|
Harris-Foulkes estimate = -22.58130740 Ry
|
|
estimated scf accuracy < 4.5E-10 Ry
|
|
|
|
iteration # 7 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.64E-12, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -22.58130740 Ry
|
|
Harris-Foulkes estimate = -22.58130740 Ry
|
|
estimated scf accuracy < 2.8E-12 Ry
|
|
|
|
iteration # 8 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -22.58130740 Ry
|
|
Harris-Foulkes estimate = -22.58130740 Ry
|
|
estimated scf accuracy < 2.6E-12 Ry
|
|
|
|
iteration # 9 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 259 PWs) bands (ev):
|
|
|
|
-6.4386 19.3977 19.3977 19.3977
|
|
|
|
k =-0.0833 0.0833-0.0833 ( 259 PWs) bands (ev):
|
|
|
|
-6.2059 17.7913 18.9458 18.9458
|
|
|
|
k =-0.1667 0.1667-0.1667 ( 250 PWs) bands (ev):
|
|
|
|
-5.5239 14.7235 18.0301 18.0301
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 247 PWs) bands (ev):
|
|
|
|
-4.3800 11.1721 17.0930 17.0930
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 256 PWs) bands (ev):
|
|
|
|
-2.7984 7.7335 16.3400 16.3400
|
|
|
|
k =-0.4167 0.4167-0.4167 ( 241 PWs) bands (ev):
|
|
|
|
-0.7720 4.5802 15.9604 15.9604
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 242 PWs) bands (ev):
|
|
|
|
1.3328 2.0781 15.8054 15.8054
|
|
|
|
k = 0.0000 0.1667 0.0000 ( 258 PWs) bands (ev):
|
|
|
|
-6.1283 18.0988 18.0988 18.7941
|
|
|
|
k =-0.0833 0.2500-0.0833 ( 251 PWs) bands (ev):
|
|
|
|
-5.5975 15.7394 17.0410 18.3590
|
|
|
|
k =-0.1667 0.3333-0.1667 ( 245 PWs) bands (ev):
|
|
|
|
-4.6090 12.4479 16.1202 17.4875
|
|
|
|
k =-0.2500 0.4167-0.2500 ( 244 PWs) bands (ev):
|
|
|
|
-3.1689 9.0040 15.4984 16.4992
|
|
|
|
k =-0.3333 0.5000-0.3333 ( 239 PWs) bands (ev):
|
|
|
|
-1.2860 5.7737 15.2326 15.6429
|
|
|
|
k = 0.5833-0.4167 0.5833 ( 244 PWs) bands (ev):
|
|
|
|
0.9584 2.8834 15.0124 15.2935
|
|
|
|
k = 0.5000-0.3333 0.5000 ( 245 PWs) bands (ev):
|
|
|
|
0.1816 3.7905 14.7066 15.6941
|
|
|
|
k = 0.4167-0.2500 0.4167 ( 246 PWs) bands (ev):
|
|
|
|
-1.9665 6.8252 14.7674 16.3529
|
|
|
|
k = 0.3333-0.1667 0.3333 ( 247 PWs) bands (ev):
|
|
|
|
-3.7043 10.1446 15.1595 17.2927
|
|
|
|
k = 0.2500-0.0833 0.2500 ( 247 PWs) bands (ev):
|
|
|
|
-4.9871 13.6193 15.8710 18.2864
|
|
|
|
k = 0.1667 0.0000 0.1667 ( 249 PWs) bands (ev):
|
|
|
|
-5.8227 16.6870 16.9965 19.0141
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 246 PWs) bands (ev):
|
|
|
|
-5.2142 15.8758 15.8758 17.1834
|
|
|
|
k =-0.0833 0.4167-0.0833 ( 241 PWs) bands (ev):
|
|
|
|
-4.3759 13.5804 14.9101 16.3825
|
|
|
|
k =-0.1667 0.5000-0.1667 ( 243 PWs) bands (ev):
|
|
|
|
-3.0921 10.4481 14.2606 15.3272
|
|
|
|
k =-0.2500 0.5833-0.2500 ( 242 PWs) bands (ev):
|
|
|
|
-1.3652 7.2879 13.9793 14.1723
|
|
|
|
k = 0.6667-0.3333 0.6667 ( 241 PWs) bands (ev):
|
|
|
|
0.7661 4.3402 13.1960 14.1420
|
|
|
|
k = 0.5833-0.2500 0.5833 ( 244 PWs) bands (ev):
|
|
|
|
1.5045 3.4798 12.5243 14.6601
|
|
|
|
k = 0.5000-0.1667 0.5000 ( 244 PWs) bands (ev):
|
|
|
|
-0.7052 6.3113 12.2246 15.4883
|
|
|
|
k = 0.4167-0.0833 0.4167 ( 247 PWs) bands (ev):
|
|
|
|
-2.5724 9.4561 12.3238 16.5605
|
|
|
|
k = 0.3333 0.0000 0.3333 ( 243 PWs) bands (ev):
|
|
|
|
-3.9980 12.5452 13.0499 17.6365
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 234 PWs) bands (ev):
|
|
|
|
-3.6839 13.8637 13.8637 14.5737
|
|
|
|
k =-0.0833 0.5833-0.0833 ( 241 PWs) bands (ev):
|
|
|
|
-2.5558 11.6998 13.1066 13.5220
|
|
|
|
k =-0.1667 0.6667-0.1667 ( 241 PWs) bands (ev):
|
|
|
|
-0.9844 8.9158 12.2024 12.7920
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 242 PWs) bands (ev):
|
|
|
|
0.9924 6.0963 10.9234 12.9159
|
|
|
|
k = 0.6667-0.1667 0.6667 ( 243 PWs) bands (ev):
|
|
|
|
2.8809 3.9356 9.9586 13.4073
|
|
|
|
k = 0.5833-0.0833 0.5833 ( 242 PWs) bands (ev):
|
|
|
|
0.9624 6.2285 9.3905 14.2910
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 248 PWs) bands (ev):
|
|
|
|
-1.0019 8.9711 9.4600 15.4028
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 238 PWs) bands (ev):
|
|
|
|
-1.5724 11.2641 12.2893 12.2893
|
|
|
|
k =-0.0833 0.7500-0.0833 ( 238 PWs) bands (ev):
|
|
|
|
-0.1604 9.4050 11.0973 11.8594
|
|
|
|
k = 0.8333-0.1667 0.8333 ( 237 PWs) bands (ev):
|
|
|
|
1.6593 7.5040 9.1633 11.9040
|
|
|
|
k = 0.7500-0.0833 0.7500 ( 240 PWs) bands (ev):
|
|
|
|
3.7206 5.4923 7.6075 12.3193
|
|
|
|
k = 0.6667 0.0000 0.6667 ( 236 PWs) bands (ev):
|
|
|
|
2.9492 6.3652 6.9213 13.1568
|
|
|
|
k = 0.0000 0.8333 0.0000 ( 242 PWs) bands (ev):
|
|
|
|
1.0916 7.7036 11.3168 11.3168
|
|
|
|
k = 0.9167-0.0833 0.9167 ( 236 PWs) bands (ev):
|
|
|
|
2.7524 6.0454 10.2547 11.2542
|
|
|
|
k = 0.8333 0.0000 0.8333 ( 236 PWs) bands (ev):
|
|
|
|
4.6516 4.7804 8.2698 11.5692
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 230 PWs) bands (ev):
|
|
|
|
4.2491 4.2491 11.0419 11.0419
|
|
|
|
k =-0.1667 0.3333 0.0000 ( 246 PWs) bands (ev):
|
|
|
|
-4.9092 14.5282 14.9187 17.8181
|
|
|
|
k =-0.2500 0.4167-0.0833 ( 242 PWs) bands (ev):
|
|
|
|
-3.7717 11.4979 13.9888 16.9328
|
|
|
|
k =-0.3333 0.5000-0.1667 ( 241 PWs) bands (ev):
|
|
|
|
-2.1915 8.2127 13.5506 15.8525
|
|
|
|
k = 0.5833-0.4167 0.7500 ( 245 PWs) bands (ev):
|
|
|
|
-0.1834 5.1214 13.4383 14.9218
|
|
|
|
k = 0.5000-0.3333 0.6667 ( 248 PWs) bands (ev):
|
|
|
|
1.8514 2.7077 13.5086 14.4974
|
|
|
|
k =-0.1667 0.5000 0.0000 ( 240 PWs) bands (ev):
|
|
|
|
-3.3863 12.5118 12.9787 15.4170
|
|
|
|
k =-0.2500 0.5833-0.0833 ( 242 PWs) bands (ev):
|
|
|
|
-1.9597 9.7406 12.2597 14.2905
|
|
|
|
k = 0.6667-0.3333 0.8333 ( 242 PWs) bands (ev):
|
|
|
|
-0.1078 6.7621 11.9530 13.2949
|
|
|
|
k = 0.5833-0.2500 0.7500 ( 244 PWs) bands (ev):
|
|
|
|
2.0675 4.0376 11.4910 13.0994
|
|
|
|
k = 0.5000-0.1667 0.6667 ( 242 PWs) bands (ev):
|
|
|
|
1.3219 4.9224 10.9874 13.7102
|
|
|
|
k = 0.4167-0.0833 0.5833 ( 243 PWs) bands (ev):
|
|
|
|
-0.7751 7.8112 10.7865 14.7290
|
|
|
|
k = 0.3333 0.0000 0.5000 ( 245 PWs) bands (ev):
|
|
|
|
-2.4890 10.6783 11.2077 15.9033
|
|
|
|
k =-0.1667 0.6667 0.0000 ( 233 PWs) bands (ev):
|
|
|
|
-1.2730 10.6157 11.5106 12.5540
|
|
|
|
k = 0.7500-0.2500 0.9167 ( 241 PWs) bands (ev):
|
|
|
|
0.4166 8.3785 10.4115 11.7075
|
|
|
|
k = 0.6667-0.1667 0.8333 ( 241 PWs) bands (ev):
|
|
|
|
2.4736 5.8637 9.2552 11.7925
|
|
|
|
k = 0.5833-0.0833 0.7500 ( 240 PWs) bands (ev):
|
|
|
|
3.1150 5.2145 8.3788 12.4523
|
|
|
|
k = 0.5000 0.0000 0.6667 ( 240 PWs) bands (ev):
|
|
|
|
1.0411 7.6225 8.1360 13.4965
|
|
|
|
k = 0.8333-0.1667 1.0000 ( 238 PWs) bands (ev):
|
|
|
|
1.3752 7.8171 10.5784 10.7900
|
|
|
|
k = 0.7500-0.0833 0.9167 ( 237 PWs) bands (ev):
|
|
|
|
3.2820 6.3578 8.5915 10.8367
|
|
|
|
k = 0.6667 0.0000 0.8333 ( 236 PWs) bands (ev):
|
|
|
|
4.7274 5.5415 6.7822 11.4552
|
|
|
|
k =-0.1667-1.0000 0.0000 ( 240 PWs) bands (ev):
|
|
|
|
4.4828 4.4828 10.2997 10.2997
|
|
|
|
k = 0.6667-0.3333 1.0000 ( 241 PWs) bands (ev):
|
|
|
|
-0.4002 9.1555 9.7982 13.0398
|
|
|
|
k = 0.5833-0.2500 0.9167 ( 241 PWs) bands (ev):
|
|
|
|
1.5518 6.6604 9.5597 11.8614
|
|
|
|
k = 0.5000-0.1667 0.8333 ( 244 PWs) bands (ev):
|
|
|
|
3.3920 4.5256 9.6734 11.3127
|
|
|
|
k = 0.6667-0.1667 1.0000 ( 249 PWs) bands (ev):
|
|
|
|
2.2043 7.6798 8.9570 10.0736
|
|
|
|
k = 0.5833-0.0833 0.9167 ( 242 PWs) bands (ev):
|
|
|
|
4.2150 6.0118 7.9293 9.7767
|
|
|
|
k = 0.5000 0.0000 0.8333 ( 245 PWs) bands (ev):
|
|
|
|
3.5098 6.6577 7.4200 10.5576
|
|
|
|
k =-0.3333-1.0000 0.0000 ( 244 PWs) bands (ev):
|
|
|
|
5.1547 5.1547 8.8551 8.8551
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 252 PWs) bands (ev):
|
|
|
|
5.7054 5.7054 7.9452 7.9452
|
|
|
|
highest occupied level (ev): 19.3977
|
|
|
|
! total energy = -22.58130740 Ry
|
|
Harris-Foulkes estimate = -22.58130740 Ry
|
|
estimated scf accuracy < 8.3E-15 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 11.69117718 Ry
|
|
hartree contribution = 1.57036679 Ry
|
|
xc contribution = -7.58423863 Ry
|
|
ewald contribution = -28.25861274 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Writing output data file di.save/
|
|
|
|
init_run : 0.20s CPU 0.25s WALL ( 1 calls)
|
|
electrons : 2.68s CPU 2.75s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.18s CPU 0.21s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.02s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.26s CPU 2.33s WALL ( 9 calls)
|
|
sum_band : 0.40s CPU 0.40s WALL ( 9 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 10 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.05s CPU 0.03s WALL ( 1368 calls)
|
|
cegterg : 2.22s CPU 2.29s WALL ( 648 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 2.04s CPU 2.10s WALL ( 2067 calls)
|
|
g_psi : 0.05s CPU 0.05s WALL ( 1347 calls)
|
|
cdiaghg : 0.14s CPU 0.14s WALL ( 1995 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 2.02s CPU 2.09s WALL ( 2067 calls)
|
|
h_psi:calbec : 0.02s CPU 0.05s WALL ( 2067 calls)
|
|
vloc_psi : 1.98s CPU 2.01s WALL ( 2067 calls)
|
|
add_vuspsi : 0.01s CPU 0.02s WALL ( 2067 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.04s WALL ( 2067 calls)
|
|
fft : 0.00s CPU 0.02s WALL ( 29 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
fftw : 2.04s CPU 2.11s WALL ( 17996 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 2.92s CPU 3.08s WALL
|
|
|
|
|
|
This run was terminated on: 15:58:49 1Mar2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|