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Program PWSCF v.5.2.0 (svn rev. 11607) starts on 26Jul2015 at 14: 1:19
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 1 processors
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
file C.UPF: wavefunction(s) 3d renormalized
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 559 559 187 8801 8801 1639
bravais-lattice index = 2
lattice parameter (alat) = 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 ( 1 1 0 0 0 0)
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 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 Si read from file:
../pp/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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:
../pp/C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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) found
Cartesian axes
site n. atom positions (alat 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 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
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
Dense grid: 8801 G-vectors FFT dimensions: ( 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 randomized atomic wfcs
total cpu time spent up to now is 1.8 secs
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 3.3 secs
total energy = -19.25308752 Ry
Harris-Foulkes estimate = -19.53833880 Ry
estimated scf accuracy < 0.42710603 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 4.8 secs
total energy = -19.36786467 Ry
Harris-Foulkes estimate = -19.45385323 Ry
estimated scf accuracy < 0.16308665 Ry
iteration # 3 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-03, avg # of iterations = 2.0
total cpu time spent up to now is 6.3 secs
total energy = -19.39946929 Ry
Harris-Foulkes estimate = -19.39957518 Ry
estimated scf accuracy < 0.00076741 Ry
iteration # 4 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.59E-06, avg # of iterations = 2.7
total cpu time spent up to now is 7.8 secs
total energy = -19.39967835 Ry
Harris-Foulkes estimate = -19.39970469 Ry
estimated scf accuracy < 0.00005390 Ry
iteration # 5 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.74E-07, avg # of iterations = 2.0
total cpu time spent up to now is 9.4 secs
total energy = -19.39968842 Ry
Harris-Foulkes estimate = -19.39968853 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 6 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.55E-09, avg # of iterations = 2.3
total cpu time spent up to now is 10.9 secs
total energy = -19.39968856 Ry
Harris-Foulkes estimate = -19.39968856 Ry
estimated scf accuracy < 6.8E-09 Ry
iteration # 7 ecut= 60.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.53E-11, avg # of iterations = 2.1
total cpu time spent up to now is 12.5 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 8.0021 8.7413
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 7.8847 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 6.3626
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 1.3478 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 5.4764 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 3.8373 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 4.7381 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):
-1.3648 2.3293 4.2751 5.7836
k =-0.1875-1.0625 0.1875 ( 1106 PWs) bands (ev):
-1.0104 1.9068 4.2980 6.4002
k =-0.3125-0.9375 0.0625 ( 1099 PWs) bands (ev):
-0.9233 2.0293 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 2.0546 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 7.0903
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 < 4.7E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.26423158 Ry
hartree contribution = 2.32028868 Ry
xc contribution = -6.05708476 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= -31.56
-0.00021457 -0.00000000 -0.00000000 -31.56 -0.00 -0.00
-0.00000000 -0.00021457 0.00000000 -0.00 -31.56 0.00
-0.00000000 0.00000000 -0.00021457 -0.00 0.00 -31.56
Writing output data file sic.save
init_run : 1.42s CPU 1.62s WALL ( 1 calls)
electrons : 10.17s CPU 10.69s WALL ( 1 calls)
forces : 0.04s CPU 0.13s WALL ( 1 calls)
stress : 0.26s CPU 0.28s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.32s CPU 1.39s WALL ( 1 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 8.65s CPU 9.06s WALL ( 7 calls)
sum_band : 1.47s CPU 1.55s WALL ( 7 calls)
v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.30s CPU 0.32s WALL ( 1020 calls)
cegterg : 8.40s CPU 8.80s WALL ( 420 calls)
Called by sum_band:
Called by *egterg:
h_psi : 9.12s CPU 9.52s WALL ( 1384 calls)
g_psi : 0.09s CPU 0.09s WALL ( 904 calls)
cdiaghg : 0.09s CPU 0.08s WALL ( 1324 calls)
Called by h_psi:
add_vuspsi : 0.08s CPU 0.08s WALL ( 1384 calls)
General routines
calbec : 0.10s CPU 0.10s WALL ( 1684 calls)
fft : 0.03s CPU 0.04s WALL ( 36 calls)
fftw : 9.59s CPU 10.07s WALL ( 13326 calls)
davcio : 0.00s CPU 0.01s WALL ( 60 calls)
Parallel routines
fft_scatter : 0.37s CPU 0.49s WALL ( 13362 calls)
PWSCF : 12.03s CPU 13.07s WALL
This run was terminated on: 14: 1:32 26Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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