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Program PWSCF v.3.1.1 starts ...
Today is 9Oct2006 at 15:37: 0
Parallel version (MPI)
Number of processors in use: 2
R & G space division: proc/pool = 2
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
looking for the optimal diagonalization algorithm ...
a serial algorithm will be used
Planes per process (thick) : nr3 = 18 npp = 9 ncplane = 324
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 9 99 957 9 99 957 37 206
2 9 100 960 9 100 960 36 205
0 18 199 1917 18 199 1917 73 411
bravais-lattice index = 2
lattice parameter (a_0) = 6.1000 a.u.
unit-cell volume = 56.7452 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
convergence threshold = 1.0E-13
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
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 a_0)
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/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is C zval = 4.0 lmax= 0 lloc= 0
(in numerical form: 269 grid points, xmin = 0.00, dx = 0.0000)
atomic species valence mass pseudopotential
C 4.00 12.00000 C ( 1.00)
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( 0.1250000 -0.1250000 -0.1250000 )
2 C tau( 2) = ( -0.1250000 0.1250000 0.1250000 )
number of k points= 72
cart. coord. in units 2pi/a_0
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
G cutoff = 150.8064 ( 1917 G-vectors) FFT grid: ( 18, 18, 18)
nbndx = 16 nbnd = 4 natomwfc = 8 npwx = 128
nelec = 8.00 nkb = 2 ngl = 52
Initial potential from superposition of free atoms
starting charge 7.99994, renormalised to 8.00000
Starting wfc are atomic
total cpu time spent up to now is 0.26 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.74 secs
total energy = -22.56222778 ryd
estimated scf accuracy < 0.21680062 ryd
iteration # 2 ecut= 40.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 2.71E-03, avg # of iterations = 1.9
total cpu time spent up to now is 1.10 secs
total energy = -22.58044894 ryd
estimated scf accuracy < 0.00299479 ryd
iteration # 3 ecut= 40.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.74E-05, avg # of iterations = 2.2
total cpu time spent up to now is 1.53 secs
total energy = -22.58126747 ryd
estimated scf accuracy < 0.00007543 ryd
iteration # 4 ecut= 40.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 9.43E-07, avg # of iterations = 2.1
total cpu time spent up to now is 1.97 secs
total energy = -22.58128481 ryd
estimated scf accuracy < 0.00000553 ryd
iteration # 5 ecut= 40.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 6.91E-08, avg # of iterations = 2.1
total cpu time spent up to now is 2.40 secs
total energy = -22.58128612 ryd
estimated scf accuracy < 0.00000006 ryd
iteration # 6 ecut= 40.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 7.28E-10, avg # of iterations = 2.4
total cpu time spent up to now is 2.88 secs
total energy = -22.58128615 ryd
estimated scf accuracy < 4.8E-10 ryd
iteration # 7 ecut= 40.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 6.06E-12, avg # of iterations = 2.7
total cpu time spent up to now is 3.38 secs
total energy = -22.58128615 ryd
estimated scf accuracy < 2.5E-12 ryd
iteration # 8 ecut= 40.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.07E-14, avg # of iterations = 2.7
total cpu time spent up to now is 3.87 secs
total energy = -22.58128615 ryd
estimated scf accuracy < 2.4E-12 ryd
iteration # 9 ecut= 40.00 ryd beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-14, avg # of iterations = 2.0
total cpu time spent up to now is 4.28 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 259 PWs) bands (ev):
-6.4387 19.3980 19.3980 19.3980
k =-0.0833 0.0833-0.0833 ( 259 PWs) bands (ev):
-6.2059 17.7916 18.9461 18.9461
k =-0.1667 0.1667-0.1667 ( 250 PWs) bands (ev):
-5.5239 14.7237 18.0303 18.0303
k =-0.2500 0.2500-0.2500 ( 247 PWs) bands (ev):
-4.3800 11.1722 17.0933 17.0933
k =-0.3333 0.3333-0.3333 ( 256 PWs) bands (ev):
-2.7985 7.7336 16.3402 16.3402
k =-0.4167 0.4167-0.4167 ( 241 PWs) bands (ev):
-0.7720 4.5802 15.9606 15.9606
k = 0.5000-0.5000 0.5000 ( 242 PWs) bands (ev):
1.3328 2.0781 15.8056 15.8056
k = 0.0000 0.1667 0.0000 ( 258 PWs) bands (ev):
-6.1283 18.0990 18.0990 18.7944
k =-0.0833 0.2500-0.0833 ( 251 PWs) bands (ev):
-5.5975 15.7396 17.0413 18.3592
k =-0.1667 0.3333-0.1667 ( 245 PWs) bands (ev):
-4.6090 12.4481 16.1205 17.4878
k =-0.2500 0.4167-0.2500 ( 244 PWs) bands (ev):
-3.1690 9.0041 15.4986 16.4994
k =-0.3333 0.5000-0.3333 ( 239 PWs) bands (ev):
-1.2861 5.7738 15.2328 15.6431
k = 0.5833-0.4167 0.5833 ( 244 PWs) bands (ev):
0.9585 2.8834 15.0126 15.2937
k = 0.5000-0.3333 0.5000 ( 245 PWs) bands (ev):
0.1816 3.7906 14.7068 15.6943
k = 0.4167-0.2500 0.4167 ( 246 PWs) bands (ev):
-1.9665 6.8253 14.7676 16.3532
k = 0.3333-0.1667 0.3333 ( 247 PWs) bands (ev):
-3.7043 10.1448 15.1597 17.2929
k = 0.2500-0.0833 0.2500 ( 247 PWs) bands (ev):
-4.9871 13.6195 15.8712 18.2866
k = 0.1667 0.0000 0.1667 ( 249 PWs) bands (ev):
-5.8228 16.6872 16.9968 19.0144
k = 0.0000 0.3333 0.0000 ( 246 PWs) bands (ev):
-5.2143 15.8760 15.8760 17.1836
k =-0.0833 0.4167-0.0833 ( 241 PWs) bands (ev):
-4.3759 13.5805 14.9103 16.3827
k =-0.1667 0.5000-0.1667 ( 243 PWs) bands (ev):
-3.0921 10.4482 14.2608 15.3274
k =-0.2500 0.5833-0.2500 ( 242 PWs) bands (ev):
-1.3652 7.2880 13.9795 14.1724
k = 0.6667-0.3333 0.6667 ( 241 PWs) bands (ev):
0.7661 4.3402 13.1961 14.1422
k = 0.5833-0.2500 0.5833 ( 244 PWs) bands (ev):
1.5045 3.4799 12.5245 14.6603
k = 0.5000-0.1667 0.5000 ( 244 PWs) bands (ev):
-0.7053 6.3114 12.2247 15.4885
k = 0.4167-0.0833 0.4167 ( 247 PWs) bands (ev):
-2.5725 9.4562 12.3240 16.5607
k = 0.3333 0.0000 0.3333 ( 243 PWs) bands (ev):
-3.9981 12.5454 13.0501 17.6367
k = 0.0000 0.5000 0.0000 ( 234 PWs) bands (ev):
-3.6839 13.8639 13.8639 14.5739
k =-0.0833 0.5833-0.0833 ( 241 PWs) bands (ev):
-2.5558 11.7000 13.1068 13.5221
k =-0.1667 0.6667-0.1667 ( 241 PWs) bands (ev):
-0.9844 8.9159 12.2025 12.7922
k = 0.7500-0.2500 0.7500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
k = 0.6667-0.1667 0.6667 ( 243 PWs) bands (ev):
2.8810 3.9356 9.9587 13.4075
k = 0.5833-0.0833 0.5833 ( 242 PWs) bands (ev):
0.9624 6.2286 9.3906 14.2912
k = 0.5000 0.0000 0.5000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
k = 0.0000 0.6667 0.0000 ( 238 PWs) bands (ev):
-1.5725 11.2642 12.2895 12.2895
k =-0.0833 0.7500-0.0833 ( 238 PWs) bands (ev):
-0.1604 9.4051 11.0975 11.8596
k = 0.8333-0.1667 0.8333 ( 237 PWs) bands (ev):
1.6593 7.5041 9.1634 11.9042
k = 0.7500-0.0833 0.7500 ( 240 PWs) bands (ev):
3.7207 5.4924 7.6076 12.3195
k = 0.6667 0.0000 0.6667 ( 236 PWs) bands (ev):
2.9492 6.3653 6.9214 13.1569
k = 0.0000 0.8333 0.0000 ( 242 PWs) bands (ev):
1.0916 7.7036 11.3169 11.3169
k = 0.9167-0.0833 0.9167 ( 236 PWs) bands (ev):
2.7524 6.0454 10.2548 11.2543
k = 0.8333 0.0000 0.8333 ( 236 PWs) bands (ev):
4.6516 4.7804 8.2699 11.5694
k = 0.0000-1.0000 0.0000 ( 230 PWs) bands (ev):
4.2492 4.2492 11.0421 11.0421
k =-0.1667 0.3333 0.0000 ( 246 PWs) bands (ev):
-4.9093 14.5284 14.9188 17.8183
k =-0.2500 0.4167-0.0833 ( 242 PWs) bands (ev):
-3.7718 11.4980 13.9890 16.9330
k =-0.3333 0.5000-0.1667 ( 241 PWs) bands (ev):
-2.1915 8.2128 13.5508 15.8527
k = 0.5833-0.4167 0.7500 ( 245 PWs) bands (ev):
-0.1834 5.1215 13.4385 14.9220
k = 0.5000-0.3333 0.6667 ( 248 PWs) bands (ev):
1.8514 2.7077 13.5088 14.4976
k =-0.1667 0.5000 0.0000 ( 240 PWs) bands (ev):
-3.3863 12.5120 12.9789 15.4172
k =-0.2500 0.5833-0.0833 ( 242 PWs) bands (ev):
-1.9597 9.7407 12.2598 14.2906
k = 0.6667-0.3333 0.8333 ( 242 PWs) bands (ev):
-0.1078 6.7622 11.9531 13.2951
k = 0.5833-0.2500 0.7500 ( 244 PWs) bands (ev):
2.0675 4.0376 11.4911 13.0996
k = 0.5000-0.1667 0.6667 ( 242 PWs) bands (ev):
1.3220 4.9225 10.9875 13.7104
k = 0.4167-0.0833 0.5833 ( 243 PWs) bands (ev):
-0.7751 7.8113 10.7866 14.7292
k = 0.3333 0.0000 0.5000 ( 245 PWs) bands (ev):
-2.4890 10.6785 11.2079 15.9035
k =-0.1667 0.6667 0.0000 ( 233 PWs) bands (ev):
-1.2730 10.6158 11.5108 12.5541
k = 0.7500-0.2500 0.9167 ( 241 PWs) bands (ev):
0.4166 8.3786 10.4116 11.7076
k = 0.6667-0.1667 0.8333 ( 241 PWs) bands (ev):
2.4737 5.8638 9.2553 11.7926
k = 0.5833-0.0833 0.7500 ( 240 PWs) bands (ev):
3.1150 5.2146 8.3789 12.4525
k = 0.5000 0.0000 0.6667 ( 240 PWs) bands (ev):
1.0411 7.6226 8.1361 13.4967
k = 0.8333-0.1667 1.0000 ( 238 PWs) bands (ev):
1.3752 7.8172 10.5785 10.7901
k = 0.7500-0.0833 0.9167 ( 237 PWs) bands (ev):
3.2820 6.3579 8.5917 10.8368
k = 0.6667 0.0000 0.8333 ( 236 PWs) bands (ev):
4.7275 5.5416 6.7823 11.4553
k =-0.1667-1.0000 0.0000 ( 240 PWs) bands (ev):
4.4828 4.4828 10.2998 10.2998
k = 0.6667-0.3333 1.0000 ( 241 PWs) bands (ev):
-0.4002 9.1556 9.7984 13.0400
k = 0.5833-0.2500 0.9167 ( 241 PWs) bands (ev):
1.5518 6.6605 9.5598 11.8615
k = 0.5000-0.1667 0.8333 ( 244 PWs) bands (ev):
3.3921 4.5257 9.6735 11.3128
k = 0.6667-0.1667 1.0000 ( 249 PWs) bands (ev):
2.2043 7.6799 8.9571 10.0738
k = 0.5833-0.0833 0.9167 ( 242 PWs) bands (ev):
4.2151 6.0118 7.9294 9.7768
k = 0.5000 0.0000 0.8333 ( 245 PWs) bands (ev):
3.5098 6.6578 7.4201 10.5578
k =-0.3333-1.0000 0.0000 ( 244 PWs) bands (ev):
5.1547 5.1547 8.8552 8.8552
k =-0.5000-1.0000 0.0000 ( 252 PWs) bands (ev):
5.7054 5.7054 7.9453 7.9453
! total energy = -22.58128615 ryd
estimated scf accuracy < 9.3E-15 ryd
band energy sum = 4.91039910 ryd
one-electron contribution = 11.69117932 ryd
hartree contribution = 1.57036312 ryd
xc contribution = -7.58421585 ryd
ewald contribution = -28.25861274 ryd
convergence has been achieved
Writing output data file di.save
PWSCF : 4.38s CPU time
init_run : 0.26s CPU
electrons : 4.02s CPU
electrons : 4.02s CPU
c_bands : 3.49s CPU ( 9 calls, 0.388 s avg)
sum_band : 0.48s CPU ( 9 calls, 0.053 s avg)
v_of_rho : 0.02s CPU ( 10 calls, 0.002 s avg)
mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg)
c_bands : 3.49s CPU ( 9 calls, 0.388 s avg)
init_us_2 : 0.02s CPU ( 1368 calls, 0.000 s avg)
cegterg : 3.47s CPU ( 648 calls, 0.005 s avg)
sum_band : 0.48s CPU ( 9 calls, 0.053 s avg)
wfcrot : 0.24s CPU ( 72 calls, 0.003 s avg)
cegterg : 3.47s CPU ( 648 calls, 0.005 s avg)
h_psi : 2.99s CPU ( 2164 calls, 0.001 s avg)
g_psi : 0.04s CPU ( 1444 calls, 0.000 s avg)
cdiaghg : 0.24s CPU ( 2092 calls, 0.000 s avg)
update : 0.04s CPU ( 1444 calls, 0.000 s avg)
last : 0.00s CPU ( 648 calls, 0.000 s avg)
h_psi : 2.99s CPU ( 2164 calls, 0.001 s avg)
init : 0.02s CPU ( 2164 calls, 0.000 s avg)
firstfft : 1.32s CPU ( 8012 calls, 0.000 s avg)
secondfft : 1.44s CPU ( 8012 calls, 0.000 s avg)
add_vuspsi : 0.01s CPU ( 2164 calls, 0.000 s avg)
General routines
ccalbec : 0.12s CPU ( 2164 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 40 calls, 0.000 s avg)
cft3s : 3.14s CPU ( 18616 calls, 0.000 s avg)
davcio : 0.02s CPU ( 2016 calls, 0.000 s avg)
Parallel routines
reduce : 0.39s CPU ( 8123 calls, 0.000 s avg)
fft_scatter : 1.26s CPU ( 18656 calls, 0.000 s avg)
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