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)