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 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