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Program PWSCF v.4.1CVS starts ...
Today is 21Nov2008 at 17: 2:52
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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
Fractionary translation: -0.5000 -0.5000 0.0000is a symmetry operation:
This is a supercell, fractionary translation are disabled:
Fractionary translation: -0.5000 0.0000 -0.5000is a symmetry operation:
This is a supercell, fractionary translation are disabled:
Fractionary translation: 0.0000 -0.5000 -0.5000is a symmetry operation:
This is a supercell, fractionary translation are disabled:
bravais-lattice index = 1
lattice parameter (a_0) = 10.1800 a.u.
unit-cell volume = 1054.9778 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 1
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
Using Berry phase electric field
Direction : 3
Intensity (a.u.) : 0.0000000000
Strings composed by: 7 k-points
Number of iterative cycles: 1
celldm(1)= 10.180000 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 a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file Si.pbe-rrkj.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 883 points, 3 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 )
3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 )
4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 )
5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 )
6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 )
7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
number of k points= 63
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460
k( 5) = ( 0.0000000 0.0000000 0.5714286), wk = 0.0317460
k( 6) = ( 0.0000000 0.0000000 0.7142857), wk = 0.0317460
k( 7) = ( 0.0000000 0.0000000 0.8571429), wk = 0.0317460
k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460
k( 9) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460
k( 10) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460
k( 11) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460
k( 12) = ( 0.0000000 0.3333333 0.5714286), wk = 0.0317460
k( 13) = ( 0.0000000 0.3333333 0.7142857), wk = 0.0317460
k( 14) = ( 0.0000000 0.3333333 0.8571429), wk = 0.0317460
k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0317460
k( 16) = ( 0.0000000 0.6666667 0.1428571), wk = 0.0317460
k( 17) = ( 0.0000000 0.6666667 0.2857143), wk = 0.0317460
k( 18) = ( 0.0000000 0.6666667 0.4285714), wk = 0.0317460
k( 19) = ( 0.0000000 0.6666667 0.5714286), wk = 0.0317460
k( 20) = ( 0.0000000 0.6666667 0.7142857), wk = 0.0317460
k( 21) = ( 0.0000000 0.6666667 0.8571429), wk = 0.0317460
k( 22) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0317460
k( 23) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0317460
k( 24) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0317460
k( 25) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0317460
k( 26) = ( 0.3333333 0.0000000 0.5714286), wk = 0.0317460
k( 27) = ( 0.3333333 0.0000000 0.7142857), wk = 0.0317460
k( 28) = ( 0.3333333 0.0000000 0.8571429), wk = 0.0317460
k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460
k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460
k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460
k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460
k( 33) = ( 0.3333333 0.3333333 0.5714286), wk = 0.0317460
k( 34) = ( 0.3333333 0.3333333 0.7142857), wk = 0.0317460
k( 35) = ( 0.3333333 0.3333333 0.8571429), wk = 0.0317460
k( 36) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0317460
k( 37) = ( 0.3333333 0.6666667 0.1428571), wk = 0.0317460
k( 38) = ( 0.3333333 0.6666667 0.2857143), wk = 0.0317460
k( 39) = ( 0.3333333 0.6666667 0.4285714), wk = 0.0317460
k( 40) = ( 0.3333333 0.6666667 0.5714286), wk = 0.0317460
k( 41) = ( 0.3333333 0.6666667 0.7142857), wk = 0.0317460
k( 42) = ( 0.3333333 0.6666667 0.8571429), wk = 0.0317460
k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0317460
k( 44) = ( 0.6666667 0.0000000 0.1428571), wk = 0.0317460
k( 45) = ( 0.6666667 0.0000000 0.2857143), wk = 0.0317460
k( 46) = ( 0.6666667 0.0000000 0.4285714), wk = 0.0317460
k( 47) = ( 0.6666667 0.0000000 0.5714286), wk = 0.0317460
k( 48) = ( 0.6666667 0.0000000 0.7142857), wk = 0.0317460
k( 49) = ( 0.6666667 0.0000000 0.8571429), wk = 0.0317460
k( 50) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0317460
k( 51) = ( 0.6666667 0.3333333 0.1428571), wk = 0.0317460
k( 52) = ( 0.6666667 0.3333333 0.2857143), wk = 0.0317460
k( 53) = ( 0.6666667 0.3333333 0.4285714), wk = 0.0317460
k( 54) = ( 0.6666667 0.3333333 0.5714286), wk = 0.0317460
k( 55) = ( 0.6666667 0.3333333 0.7142857), wk = 0.0317460
k( 56) = ( 0.6666667 0.3333333 0.8571429), wk = 0.0317460
k( 57) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0317460
k( 58) = ( 0.6666667 0.6666667 0.1428571), wk = 0.0317460
k( 59) = ( 0.6666667 0.6666667 0.2857143), wk = 0.0317460
k( 60) = ( 0.6666667 0.6666667 0.4285714), wk = 0.0317460
k( 61) = ( 0.6666667 0.6666667 0.5714286), wk = 0.0317460
k( 62) = ( 0.6666667 0.6666667 0.7142857), wk = 0.0317460
k( 63) = ( 0.6666667 0.6666667 0.8571429), wk = 0.0317460
G cutoff = 210.0031 ( 12893 G-vectors) FFT grid: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.39 Mb ( 1602, 16)
NL pseudopotentials 0.98 Mb ( 1602, 40)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.10 Mb ( 12893)
G-vector shells 0.00 Mb ( 178)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.56 Mb ( 1602, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.01 Mb ( 40, 16)
Arrays for rho mixing 3.30 Mb ( 27000, 8)
The initial density is read from file :
/home/giannozz/espresso/tmp/pwscf.save/charge-density.dat
Starting wfc from file
total cpu time spent up to now is 0.15 secs
per-process dynamical memory: 8.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-05, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.31E-12, avg # of iterations = 3.6
Expectation value of exp(iGx): (0.335972156838278,-2.637627825441909E-008)
1.00000000000000
Electronic Dipole per cell (a.u.) -3.597684966746364E-007
Ionic Dipole per cell (a.u.) 115.173552519665
total cpu time spent up to now is 10.64 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
-5.5830 -1.4243 -1.4243 -1.4241 -1.2843 -1.2841 -1.2841 3.5437
3.5437 3.5439 3.6151 3.6151 3.6151 6.2761 6.5935 6.5935
k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
-5.4919 -2.4256 -1.3945 -1.3945 -1.2524 -1.2523 -0.1757 3.2963
3.2963 3.3714 3.3714 3.6254 3.6977 5.8815 6.1638 6.2318
k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
-5.2197 -3.3614 -1.3237 -1.3237 -1.1763 -1.1763 1.0750 2.8448
2.8448 2.9264 2.9264 3.8681 3.9437 4.8825 5.4538 5.5537
k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
-4.7696 -4.1473 -1.2623 -1.2622 -1.1098 -1.1097 2.3644 2.5394
2.5394 2.6260 2.6260 3.6527 4.2648 4.3464 4.8031 4.8938
k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
-4.7696 -4.1473 -1.2623 -1.2622 -1.1098 -1.1097 2.3644 2.5394
2.5394 2.6260 2.6260 3.6527 4.2648 4.3464 4.8031 4.8938
k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
-5.2197 -3.3614 -1.3237 -1.3237 -1.1763 -1.1763 1.0750 2.8448
2.8448 2.9264 2.9264 3.8681 3.9437 4.8825 5.4538 5.5537
k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
-5.4919 -2.4256 -1.3945 -1.3945 -1.2524 -1.2523 -0.1757 3.2963
3.2963 3.3714 3.3714 3.6254 3.6977 5.8815 6.1638 6.2318
k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
-5.0893 -3.6408 -1.2991 -1.2990 -1.1499 -1.1498 1.5024 2.7156
2.7156 2.7991 2.7992 3.9834 4.0608 4.4851 5.2269 5.3247
k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
-4.9992 -3.5717 -2.1651 -1.5713 -0.9132 -0.2527 1.4074 2.1670
2.6306 3.1383 3.5664 3.6687 3.8455 3.9985 4.9368 5.7805
k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
-4.7346 -3.3589 -3.0023 -2.0371 -0.5112 0.6342 1.0675 1.9513
2.7441 2.9926 3.0387 3.8154 4.0449 4.2467 4.2668 6.0556
k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
-4.3006 -3.7290 -3.0200 -2.5292 -0.0518 0.5887 1.4696 2.0733
2.1487 2.4626 3.0726 3.6153 4.2217 4.4698 4.6885 5.6611
k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
-4.3154 -3.7067 -2.9802 -2.5897 0.0870 0.4531 1.3323 2.0840
2.2951 2.4701 3.0963 3.5835 4.3276 4.3723 4.8110 5.5142
k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
-4.7437 -3.3349 -2.9695 -2.1228 -0.3731 0.5132 0.9476 1.9856
2.7558 3.0584 3.1450 3.9107 4.1453 4.1588 4.2294 5.8900
k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
-5.0034 -3.5604 -2.1172 -1.6814 -0.7784 -0.3487 1.3319 2.2252
2.6249 3.2010 3.4842 3.6953 3.9968 4.0581 4.8940 5.6305
k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
-5.0893 -3.6408 -1.2991 -1.2990 -1.1499 -1.1498 1.5024 2.7156
2.7156 2.7991 2.7992 3.9834 4.0608 4.4851 5.2269 5.3247
k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
-5.0034 -3.5604 -2.1172 -1.6814 -0.7784 -0.3487 1.3319 2.2252
2.6249 3.2010 3.4842 3.6953 3.9968 4.0581 4.8940 5.6305
k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
-4.7437 -3.3349 -2.9695 -2.1228 -0.3731 0.5132 0.9476 1.9856
2.7558 3.0584 3.1450 3.9107 4.1453 4.1588 4.2294 5.8900
k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
-4.3154 -3.7067 -2.9802 -2.5897 0.0870 0.4531 1.3323 2.0840
2.2951 2.4701 3.0963 3.5835 4.3276 4.3723 4.8110 5.5142
k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
-4.3006 -3.7290 -3.0200 -2.5292 -0.0518 0.5887 1.4696 2.0733
2.1487 2.4626 3.0726 3.6153 4.2217 4.4698 4.6885 5.6611
k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
-4.7346 -3.3589 -3.0023 -2.0371 -0.5112 0.6342 1.0675 1.9513
2.7441 2.9926 3.0387 3.8154 4.0449 4.2467 4.2668 6.0556
k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
-4.9992 -3.5717 -2.1651 -1.5713 -0.9132 -0.2527 1.4074 2.1670
2.6306 3.1383 3.5664 3.6687 3.8455 3.9985 4.9368 5.7805
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
-5.0893 -3.6408 -1.2991 -1.2990 -1.1499 -1.1498 1.5024 2.7156
2.7156 2.7991 2.7992 3.9834 4.0608 4.4851 5.2269 5.3247
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
-4.9992 -3.5717 -2.1651 -1.5713 -0.9132 -0.2527 1.4074 2.1670
2.6306 3.1383 3.5664 3.6687 3.8455 3.9985 4.9368 5.7805
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
-4.7346 -3.3589 -3.0023 -2.0371 -0.5112 0.6342 1.0675 1.9513
2.7441 2.9926 3.0387 3.8154 4.0449 4.2467 4.2668 6.0556
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
-4.3006 -3.7290 -3.0200 -2.5292 -0.0518 0.5887 1.4696 2.0733
2.1487 2.4626 3.0726 3.6153 4.2217 4.4698 4.6885 5.6611
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
-4.3154 -3.7067 -2.9802 -2.5897 0.0870 0.4531 1.3323 2.0840
2.2951 2.4701 3.0963 3.5835 4.3276 4.3723 4.8110 5.5141
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
-4.7437 -3.3349 -2.9695 -2.1228 -0.3731 0.5132 0.9476 1.9856
2.7558 3.0584 3.1450 3.9107 4.1453 4.1588 4.2294 5.8899
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
-5.0034 -3.5604 -2.1172 -1.6814 -0.7783 -0.3487 1.3319 2.2252
2.6249 3.2010 3.4842 3.6953 3.9968 4.0581 4.8940 5.6305
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
-4.6084 -3.2586 -3.2586 -2.2016 -0.3645 0.9167 0.9167 1.9569
2.7083 2.8313 2.8313 4.0394 4.0933 4.0933 4.3808 6.0006
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
-4.5203 -3.2122 -3.2122 -2.4136 -0.3130 0.6023 0.6023 2.1009
2.3095 3.0595 3.0595 4.2858 4.2859 4.4535 4.6759 5.8904
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
-4.2703 -3.0945 -3.0945 -2.8714 -0.1999 0.0452 0.0452 1.2653
3.2206 3.4648 3.4648 4.6449 4.6449 4.6531 5.4169 5.6263
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
-3.8707 -3.4154 -2.9829 -2.9829 -0.3326 -0.3326 0.1383 0.5271
3.7372 3.7373 4.2881 4.8503 4.8503 4.9585 5.2746 5.3370
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
-3.9127 -3.3507 -2.9816 -2.9815 -0.3404 -0.3404 -0.0486 0.6869
3.7976 3.7977 4.4499 4.7969 4.7969 4.9193 5.1643 5.3260
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
-4.2954 -3.0921 -3.0921 -2.7818 -0.4135 0.0232 0.0232 1.4044
3.3693 3.6145 3.6145 4.5126 4.5126 4.6276 5.2566 5.6806
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
-4.5320 -3.2106 -3.2106 -2.3301 -0.4977 0.5733 0.5733 2.2164
2.4227 3.1951 3.1951 4.1746 4.1746 4.4411 4.5528 5.9274
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
-4.6192 -3.2298 -3.2298 -2.2784 -0.2263 0.7895 0.7895 1.9830
2.8473 2.8474 2.8586 4.0037 4.1981 4.1981 4.2903 5.8394
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
-4.5376 -3.1964 -3.1643 -2.4395 -0.2844 0.4160 0.5357 2.2566
2.4022 3.1000 3.1817 4.3159 4.3174 4.3553 4.6357 5.7560
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
-4.2967 -3.0892 -3.0215 -2.8720 -0.2140 -0.1563 0.0189 1.4105
3.3425 3.5699 3.6201 4.5442 4.5676 4.6209 5.3504 5.5677
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
-3.9104 -3.4111 -2.9855 -2.8861 -0.5463 -0.3368 0.1203 0.6774
3.8725 3.8902 4.4186 4.6892 4.8262 4.8436 5.1305 5.3759
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
-3.9104 -3.4111 -2.9855 -2.8861 -0.5463 -0.3368 0.1203 0.6774
3.8725 3.8902 4.4186 4.6892 4.8262 4.8436 5.1305 5.3759
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
-4.2967 -3.0892 -3.0215 -2.8720 -0.2140 -0.1563 0.0189 1.4105
3.3425 3.5699 3.6201 4.5442 4.5676 4.6209 5.3504 5.5677
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
-4.5376 -3.1964 -3.1643 -2.4395 -0.2844 0.4160 0.5357 2.2566
2.4022 3.1000 3.1817 4.3159 4.3174 4.3553 4.6357 5.7560
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
-5.0893 -3.6408 -1.2991 -1.2990 -1.1499 -1.1498 1.5024 2.7156
2.7156 2.7991 2.7992 3.9834 4.0608 4.4851 5.2269 5.3247
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
-5.0034 -3.5604 -2.1172 -1.6814 -0.7783 -0.3487 1.3319 2.2252
2.6249 3.2010 3.4842 3.6953 3.9968 4.0581 4.8940 5.6305
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
-4.7437 -3.3349 -2.9695 -2.1228 -0.3731 0.5132 0.9476 1.9856
2.7558 3.0584 3.1450 3.9107 4.1453 4.1588 4.2294 5.8899
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
-4.3154 -3.7067 -2.9802 -2.5897 0.0870 0.4531 1.3323 2.0840
2.2951 2.4701 3.0963 3.5835 4.3276 4.3723 4.8110 5.5141
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
-4.3006 -3.7290 -3.0200 -2.5292 -0.0518 0.5887 1.4696 2.0733
2.1487 2.4626 3.0726 3.6153 4.2217 4.4698 4.6885 5.6611
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
-4.7346 -3.3589 -3.0023 -2.0371 -0.5112 0.6342 1.0675 1.9513
2.7441 2.9926 3.0387 3.8154 4.0449 4.2467 4.2668 6.0556
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
-4.9992 -3.5717 -2.1651 -1.5713 -0.9132 -0.2527 1.4074 2.1670
2.6306 3.1383 3.5664 3.6687 3.8455 3.9985 4.9368 5.7805
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
-4.6192 -3.2298 -3.2298 -2.2784 -0.2263 0.7895 0.7895 1.9830
2.8473 2.8474 2.8586 4.0037 4.1981 4.1981 4.2903 5.8394
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
-4.5376 -3.1964 -3.1643 -2.4395 -0.2844 0.4160 0.5357 2.2566
2.4022 3.1000 3.1817 4.3159 4.3174 4.3553 4.6357 5.7560
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
-4.2967 -3.0892 -3.0215 -2.8720 -0.2140 -0.1563 0.0189 1.4105
3.3425 3.5699 3.6201 4.5442 4.5676 4.6209 5.3504 5.5677
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
-3.9104 -3.4111 -2.9855 -2.8861 -0.5463 -0.3368 0.1203 0.6774
3.8725 3.8902 4.4186 4.6892 4.8262 4.8436 5.1305 5.3759
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
-3.9104 -3.4111 -2.9855 -2.8861 -0.5463 -0.3368 0.1203 0.6774
3.8725 3.8902 4.4186 4.6892 4.8262 4.8436 5.1305 5.3759
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
-4.2967 -3.0892 -3.0215 -2.8720 -0.2140 -0.1563 0.0189 1.4105
3.3425 3.5699 3.6201 4.5442 4.5676 4.6209 5.3504 5.5677
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
-4.5376 -3.1964 -3.1643 -2.4395 -0.2844 0.4160 0.5357 2.2566
2.4022 3.1000 3.1817 4.3159 4.3174 4.3553 4.6357 5.7560
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
-4.6084 -3.2586 -3.2586 -2.2016 -0.3645 0.9167 0.9167 1.9569
2.7083 2.8313 2.8313 4.0394 4.0933 4.0933 4.3808 6.0006
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
-4.5320 -3.2106 -3.2106 -2.3301 -0.4977 0.5733 0.5733 2.2164
2.4227 3.1951 3.1951 4.1746 4.1746 4.4411 4.5528 5.9274
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
-4.2954 -3.0921 -3.0921 -2.7818 -0.4135 0.0232 0.0232 1.4044
3.3693 3.6145 3.6145 4.5126 4.5126 4.6276 5.2566 5.6806
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
-3.9127 -3.3507 -2.9816 -2.9815 -0.3404 -0.3404 -0.0486 0.6869
3.7976 3.7977 4.4499 4.7969 4.7969 4.9193 5.1643 5.3260
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
-3.8707 -3.4154 -2.9829 -2.9829 -0.3326 -0.3326 0.1383 0.5271
3.7372 3.7373 4.2881 4.8503 4.8503 4.9585 5.2746 5.3370
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
-4.2703 -3.0945 -3.0945 -2.8714 -0.1999 0.0452 0.0452 1.2653
3.2206 3.4648 3.4648 4.6449 4.6449 4.6531 5.4169 5.6263
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
-4.5203 -3.2122 -3.2122 -2.4136 -0.3130 0.6023 0.6023 2.1009
2.3095 3.0595 3.0595 4.2858 4.2859 4.4535 4.6759 5.8904
! total energy = -62.95044808 Ry
Harris-Foulkes estimate = -62.95044808 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 19.82836980 Ry
hartree contribution = 4.30446435 Ry
xc contribution = -19.35674535 Ry
ewald contribution = -67.72653689 Ry
convergence has been achieved in 1 iterations
Writing output data file pwscf.save
PWSCF : 10.82s CPU time, 10.96s wall time
init_run : 0.12s CPU
electrons : 10.49s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.02s CPU
Called by electrons:
c_bands : 8.52s CPU ( 2 calls, 4.260 s avg)
sum_band : 1.10s CPU ( 2 calls, 0.549 s avg)
v_of_rho : 0.04s CPU ( 2 calls, 0.021 s avg)
mix_rho : 0.00s CPU ( 2 calls, 0.000 s avg)
Called by c_bands:
init_us_2 : 0.18s CPU ( 252 calls, 0.001 s avg)
cegterg : 8.19s CPU ( 126 calls, 0.065 s avg)
Called by *egterg:
h_psi : 6.18s CPU ( 416 calls, 0.015 s avg)
g_psi : 0.24s CPU ( 290 calls, 0.001 s avg)
cdiaghg : 0.36s CPU ( 290 calls, 0.001 s avg)
Called by h_psi:
add_vuspsi : 0.40s CPU ( 416 calls, 0.001 s avg)
General routines
calbec : 0.42s CPU ( 416 calls, 0.001 s avg)
cft3 : 0.01s CPU ( 20 calls, 0.001 s avg)
cft3s : 5.63s CPU ( 13344 calls, 0.000 s avg)
davcio : 0.00s CPU ( 504 calls, 0.000 s avg)
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