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Program PWSCF v.4.0.3 starts ...
Today is 16Dec2011 at 13:33:43
Parallel version (MPI)
Number of processors in use: 16
K-points division: npool = 16
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
Iterative solution of the eigenvalue problem
Too few procs for parallel algorithm
we need at least 4 procs per pool
a serial algorithm will be used
Planes per process (thick) : nr3 = 30 npp = 30 ncplane = 900
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 30 559 8801 30 559 8801 187 1639
bravais-lattice index = 2
lattice parameter (a_0) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 8.237000 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 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for C read from file C.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 1.00)
24 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 60 gaussian broad. (Ry)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125
k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375
k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375
k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375
k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375
k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375
k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375
k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375
k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375
k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750
k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750
k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750
k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750
k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750
k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750
k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375
k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750
k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750
k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750
k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750
k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750
k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375
k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750
k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750
k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750
k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750
k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375
k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750
k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750
k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375
k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750
k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375
k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125
k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375
k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375
k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375
k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375
k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375
k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375
k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750
k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750
k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750
k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750
k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375
k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750
k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750
k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750
k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375
k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750
k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375
k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125
k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375
k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375
k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375
k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375
k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750
k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750
k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375
k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125
k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375
G cutoff = 412.4674 ( 8801 G-vectors) FFT grid: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 1107, 4)
NL pseudopotentials 0.14 Mb ( 1107, 8)
Each V/rho on FFT grid 0.41 Mb ( 27000)
Each G-vector array 0.07 Mb ( 8801)
G-vector shells 0.00 Mb ( 140)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.27 Mb ( 1107, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 3.30 Mb ( 27000, 8)
Initial potential from superposition of free atoms
starting charge 7.99947, renormalised to 8.00000
Starting wfc are 13 atomic wfcs
total cpu time spent up to now is 0.31 secs
per-process dynamical memory: 26.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 60.00 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 0.47 secs
total energy = -19.25291475 Ry
Harris-Foulkes estimate = -19.53842075 Ry
estimated scf accuracy < 0.42741090 Ry
iteration # 2 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.34E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.58 secs
total energy = -19.36780202 Ry
Harris-Foulkes estimate = -19.45404003 Ry
estimated scf accuracy < 0.16363298 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.05E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.70 secs
total energy = -19.39947762 Ry
Harris-Foulkes estimate = -19.39958272 Ry
estimated scf accuracy < 0.00076689 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.59E-06, avg # of iterations = 2.6
total cpu time spent up to now is 0.82 secs
total energy = -19.39967854 Ry
Harris-Foulkes estimate = -19.39970460 Ry
estimated scf accuracy < 0.00005365 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.71E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.93 secs
total energy = -19.39968843 Ry
Harris-Foulkes estimate = -19.39968852 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.08E-09, avg # of iterations = 2.4
total cpu time spent up to now is 1.06 secs
total energy = -19.39968856 Ry
Harris-Foulkes estimate = -19.39968856 Ry
estimated scf accuracy < 6.4E-09 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.00E-11, avg # of iterations = 2.1
total cpu time spent up to now is 1.17 secs
End of self-consistent calculation
k =-0.0625 0.0625 0.0625 ( 1091 PWs) bands (ev):
-5.9785 8.8251 9.1864 9.1864
k =-0.1875 0.1875-0.0625 ( 1091 PWs) bands (ev):
-5.5725 7.3079 8.4924 9.1321
k =-0.3125 0.3125-0.1875 ( 1098 PWs) bands (ev):
-4.5868 4.5382 8.0022 8.7414
k =-0.4375 0.4375-0.3125 ( 1107 PWs) bands (ev):
-3.1742 1.9012 7.7843 8.3175
k = 0.4375-0.4375 0.5625 ( 1094 PWs) bands (ev):
-2.4164 0.8203 7.8688 8.0604
k = 0.3125-0.3125 0.4375 ( 1093 PWs) bands (ev):
-3.6674 2.7105 8.0671 8.2057
k = 0.1875-0.1875 0.3125 ( 1094 PWs) bands (ev):
-4.9749 5.4937 8.3551 8.6706
k = 0.0625-0.0625 0.1875 ( 1095 PWs) bands (ev):
-5.7747 8.1306 8.8232 9.0045
k =-0.0625 0.3125 0.0625 ( 1100 PWs) bands (ev):
-5.3702 7.2429 8.2499 8.4337
k =-0.1875 0.4375-0.0625 ( 1093 PWs) bands (ev):
-4.5788 5.4864 7.2080 8.1618
k =-0.3125 0.5625-0.1875 ( 1095 PWs) bands (ev):
-3.2915 2.9673 6.7145 7.6399
k = 0.5625-0.3125 0.6875 ( 1101 PWs) bands (ev):
-2.0787 1.1808 6.3844 7.4884
k = 0.4375-0.1875 0.5625 ( 1098 PWs) bands (ev):
-2.8138 2.2139 6.2227 7.8728
k = 0.3125-0.0625 0.4375 ( 1090 PWs) bands (ev):
-4.1988 4.6202 6.5296 8.4750
k = 0.1875 0.0625 0.3125 ( 1092 PWs) bands (ev):
-5.1713 6.3914 7.8848 8.8349
k =-0.0625 0.5625 0.0625 ( 1089 PWs) bands (ev):
-3.9919 5.1739 6.9578 7.0522
k =-0.1875 0.6875-0.0625 ( 1084 PWs) bands (ev):
-2.8912 3.6851 5.9125 6.5876
k = 0.6875-0.1875 0.8125 ( 1098 PWs) bands (ev):
-1.6108 2.1171 4.6878 6.5538
k = 0.5625-0.0625 0.6875 ( 1102 PWs) bands (ev):
-1.6654 2.2291 4.0803 7.0475
k = 0.4375 0.0625 0.5625 ( 1095 PWs) bands (ev):
-2.9418 3.1492 5.1606 7.8232
k = 0.3125 0.1875 0.4375 ( 1093 PWs) bands (ev):
-4.0182 3.6785 7.4128 8.3700
k =-0.0625 0.8125 0.0625 ( 1091 PWs) bands (ev):
-2.0234 2.7289 5.9526 6.2650
k = 0.8125-0.0625 0.9375 ( 1100 PWs) bands (ev):
-1.0378 1.8201 5.0800 5.9078
k = 0.6875 0.0625 0.8125 ( 1104 PWs) bands (ev):
-1.0116 2.0229 3.8504 6.3627
k = 0.5625 0.1875 0.6875 ( 1095 PWs) bands (ev):
-1.7670 1.5266 5.1988 7.1920
k = 0.4375 0.3125 0.5625 ( 1104 PWs) bands (ev):
-2.6012 1.3479 7.2680 7.9509
k =-0.0625-0.9375 0.0625 ( 1101 PWs) bands (ev):
-1.1126 1.6938 5.7480 6.0998
k =-0.1875-0.8125-0.0625 ( 1094 PWs) bands (ev):
-1.8914 2.6906 5.3745 6.1219
k =-0.3125-0.6875-0.1875 ( 1093 PWs) bands (ev):
-2.4533 2.4366 5.7818 6.9636
k =-0.0625-0.6875 0.0625 ( 1087 PWs) bands (ev):
-3.0560 3.9758 6.3605 6.5881
k =-0.1875-0.5625-0.0625 ( 1088 PWs) bands (ev):
-3.8094 4.6024 6.5462 7.3267
k =-0.0625-0.4375 0.0625 ( 1089 PWs) bands (ev):
-4.7715 6.2580 7.6254 7.6897
k =-0.1875 0.1875 0.1875 ( 1098 PWs) bands (ev):
-5.3721 6.4369 8.8389 8.8389
k =-0.3125 0.3125 0.0625 ( 1092 PWs) bands (ev):
-4.7778 5.4765 7.2346 8.9048
k =-0.4375 0.4375-0.0625 ( 1094 PWs) bands (ev):
-3.6445 3.8205 5.8098 8.3971
k = 0.4375-0.4375 0.8125 ( 1098 PWs) bands (ev):
-2.2640 1.6919 5.6922 7.7597
k = 0.3125-0.3125 0.6875 ( 1099 PWs) bands (ev):
-2.2516 1.6647 6.1585 7.3389
k = 0.1875-0.1875 0.5625 ( 1089 PWs) bands (ev):
-3.6330 3.8374 6.9609 7.2862
k =-0.1875 0.4375 0.1875 ( 1094 PWs) bands (ev):
-4.3897 4.6152 7.8057 7.9768
k =-0.3125 0.5625 0.0625 ( 1091 PWs) bands (ev):
-3.4526 3.8578 5.8722 7.6419
k = 0.5625-0.3125 0.9375 ( 1097 PWs) bands (ev):
-2.1438 2.6430 4.6395 6.8500
k = 0.4375-0.1875 0.8125 ( 1097 PWs) bands (ev):
-1.4673 1.8090 4.7382 6.3683
k = 0.3125-0.0625 0.6875 ( 1093 PWs) bands (ev):
-2.5757 3.1827 5.2983 6.6463
k =-0.1875 0.6875 0.1875 ( 1088 PWs) bands (ev):
-2.7381 3.1483 5.8351 6.8575
k = 0.6875-0.1875 1.0625 ( 1095 PWs) bands (ev):
-1.6523 2.5549 4.7990 5.8239
k = 0.5625-0.0625 0.9375 ( 1101 PWs) bands (ev):
-0.8349 2.2101 4.0809 5.0377
k = 0.4375 0.0625 0.8125 ( 1098 PWs) bands (ev):
-1.3647 2.3293 4.2751 5.7836
k =-0.1875-1.0625 0.1875 ( 1106 PWs) bands (ev):
-1.0103 1.9068 4.2980 6.4002
k =-0.3125-0.9375 0.0625 ( 1099 PWs) bands (ev):
-0.9233 2.0294 4.4501 5.4229
k =-0.1875-0.8125 0.1875 ( 1100 PWs) bands (ev):
-1.7840 2.4906 4.8534 6.5555
k =-0.3125 0.3125 0.3125 ( 1089 PWs) bands (ev):
-4.2113 3.5607 8.4436 8.4436
k =-0.4375 0.4375 0.1875 ( 1101 PWs) bands (ev):
-3.4811 2.8537 6.8362 8.3752
k = 0.4375-0.4375 1.0625 ( 1106 PWs) bands (ev):
-2.3185 2.5811 4.5359 7.6822
k = 0.3125-0.3125 0.9375 ( 1106 PWs) bands (ev):
-1.2545 2.0382 3.7574 6.9599
k =-0.3125 0.5625 0.3125 ( 1097 PWs) bands (ev):
-2.9893 2.0547 7.3556 7.6789
k = 0.5625-0.3125 1.1875 ( 1103 PWs) bands (ev):
-2.0924 1.8318 5.5628 7.0621
k = 0.4375-0.1875 1.0625 ( 1101 PWs) bands (ev):
-1.1240 2.1391 3.8864 6.0417
k =-0.3125-1.1875 0.3125 ( 1106 PWs) bands (ev):
-1.6083 1.6520 4.8602 7.0904
k =-0.4375 0.4375 0.4375 ( 1095 PWs) bands (ev):
-2.7786 1.1722 8.2106 8.2106
k = 0.4375-0.4375 1.3125 ( 1100 PWs) bands (ev):
-2.2466 1.0054 6.9186 7.8969
the Fermi energy is 9.3232 ev
! total energy = -19.39968856 Ry
Harris-Foulkes estimate = -19.39968856 Ry
estimated scf accuracy < 6.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.26423532 Ry
hartree contribution = 2.32028366 Ry
xc contribution = -6.05708348 Ry
ewald contribution = -20.92722319 Ry
smearing contrib. (-TS) = 0.00009912 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -31.57
-0.00021458 0.00000000 0.00000000 -31.57 0.00 0.00
0.00000000 -0.00021458 0.00000000 0.00 -31.57 0.00
0.00000000 0.00000000 -0.00021458 0.00 0.00 -31.57
Writing output data file sic.save
PWSCF : 1.35s CPU time, 3.94s wall time
init_run : 0.21s CPU
electrons : 0.86s CPU
forces : 0.01s CPU
stress : 0.04s CPU
Called by init_run:
wfcinit : 0.09s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 0.63s CPU ( 7 calls, 0.090 s avg)
sum_band : 0.15s CPU ( 7 calls, 0.021 s avg)
v_of_rho : 0.03s CPU ( 8 calls, 0.004 s avg)
mix_rho : 0.02s CPU ( 7 calls, 0.003 s avg)
Called by c_bands:
init_us_2 : 0.02s CPU ( 68 calls, 0.000 s avg)
cegterg : 0.56s CPU ( 28 calls, 0.020 s avg)
Called by *egterg:
h_psi : 0.60s CPU ( 96 calls, 0.006 s avg)
g_psi : 0.01s CPU ( 64 calls, 0.000 s avg)
cdiaghg : 0.01s CPU ( 92 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.00s CPU ( 96 calls, 0.000 s avg)
General routines
calbec : 0.01s CPU ( 104 calls, 0.000 s avg)
cft3s : 0.66s CPU ( 919 calls, 0.001 s avg)
davcio : 0.00s CPU ( 96 calls, 0.000 s avg)
Parallel routines
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