Program PWSCF v.5.0.2 (svn rev. 9656) starts on 31Aug2014 at 20: 1:11 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.php Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 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 Reading input from ./dfpt_10x/50_14_1/pw.in file P.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 51 15 9353 9353 1505 Max 52 52 16 9368 9368 1532 Sum 823 823 243 149721 149721 24215 Title: Germanium bravais-lattice index = 0 lattice parameter (alat) = 6.3306 a.u. unit-cell volume = 3136.1713 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 410 8 0) EXX-fraction = 0.00 celldm(1)= 6.330580 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) = ( 0.978957 0.000000 0.000000 ) a(2) = ( 0.000000 1.323769 0.000000 ) a(3) = ( 0.000000 0.000000 9.538800 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.021496 0.000000 0.000000 ) b(2) = ( 0.000000 0.755419 0.000000 ) b(3) = ( 0.000000 0.000000 0.104835 ) PseudoPot. # 1 for P read from file: ./P.pbesol-n-kjpaw_psl.0.1.UPF MD5 check sum: 069a8a3d4ac49bc6e6b66bcab7f19a4d Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1147 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential PA 5.00 30.97376 P( 1.00) 2 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 PA tau( 1) = ( 0.0000000 0.0000000 0.1458151 ) 2 PA tau( 2) = ( 0.4894783 0.8817893 0.1458153 ) 3 PA tau( 3) = ( 0.4894783 0.6618840 0.7756326 ) 4 PA tau( 4) = ( 0.0000000 0.2199046 0.7756331 ) number of k points= 56 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0629516 0.0000000), wk = 0.0238095 k( 3) = ( 0.0000000 0.1259032 0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1888547 0.0000000), wk = 0.0238095 k( 5) = ( 0.0000000 0.2518063 0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.3147579 0.0000000), wk = 0.0238095 k( 7) = ( 0.0000000 -0.3777095 0.0000000), wk = 0.0119048 k( 8) = ( 0.0729640 0.0000000 0.0000000), wk = 0.0238095 k( 9) = ( 0.0729640 0.0629516 0.0000000), wk = 0.0476190 k( 10) = ( 0.0729640 0.1259032 0.0000000), wk = 0.0476190 k( 11) = ( 0.0729640 0.1888547 0.0000000), wk = 0.0476190 k( 12) = ( 0.0729640 0.2518063 0.0000000), wk = 0.0476190 k( 13) = ( 0.0729640 0.3147579 0.0000000), wk = 0.0476190 k( 14) = ( 0.0729640 -0.3777095 0.0000000), wk = 0.0238095 k( 15) = ( 0.1459280 0.0000000 0.0000000), wk = 0.0238095 k( 16) = ( 0.1459280 0.0629516 0.0000000), wk = 0.0476190 k( 17) = ( 0.1459280 0.1259032 0.0000000), wk = 0.0476190 k( 18) = ( 0.1459280 0.1888547 0.0000000), wk = 0.0476190 k( 19) = ( 0.1459280 0.2518063 0.0000000), wk = 0.0476190 k( 20) = ( 0.1459280 0.3147579 0.0000000), wk = 0.0476190 k( 21) = ( 0.1459280 -0.3777095 0.0000000), wk = 0.0238095 k( 22) = ( 0.2188919 0.0000000 0.0000000), wk = 0.0238095 k( 23) = ( 0.2188919 0.0629516 0.0000000), wk = 0.0476190 k( 24) = ( 0.2188919 0.1259032 0.0000000), wk = 0.0476190 k( 25) = ( 0.2188919 0.1888547 0.0000000), wk = 0.0476190 k( 26) = ( 0.2188919 0.2518063 0.0000000), wk = 0.0476190 k( 27) = ( 0.2188919 0.3147579 0.0000000), wk = 0.0476190 k( 28) = ( 0.2188919 -0.3777095 0.0000000), wk = 0.0238095 k( 29) = ( 0.2918559 0.0000000 0.0000000), wk = 0.0238095 k( 30) = ( 0.2918559 0.0629516 0.0000000), wk = 0.0476190 k( 31) = ( 0.2918559 0.1259032 0.0000000), wk = 0.0476190 k( 32) = ( 0.2918559 0.1888547 0.0000000), wk = 0.0476190 k( 33) = ( 0.2918559 0.2518063 0.0000000), wk = 0.0476190 k( 34) = ( 0.2918559 0.3147579 0.0000000), wk = 0.0476190 k( 35) = ( 0.2918559 -0.3777095 0.0000000), wk = 0.0238095 k( 36) = ( 0.3648199 0.0000000 0.0000000), wk = 0.0238095 k( 37) = ( 0.3648199 0.0629516 0.0000000), wk = 0.0476190 k( 38) = ( 0.3648199 0.1259032 0.0000000), wk = 0.0476190 k( 39) = ( 0.3648199 0.1888547 0.0000000), wk = 0.0476190 k( 40) = ( 0.3648199 0.2518063 0.0000000), wk = 0.0476190 k( 41) = ( 0.3648199 0.3147579 0.0000000), wk = 0.0476190 k( 42) = ( 0.3648199 -0.3777095 0.0000000), wk = 0.0238095 k( 43) = ( 0.4377839 0.0000000 0.0000000), wk = 0.0238095 k( 44) = ( 0.4377839 0.0629516 0.0000000), wk = 0.0476190 k( 45) = ( 0.4377839 0.1259032 0.0000000), wk = 0.0476190 k( 46) = ( 0.4377839 0.1888547 0.0000000), wk = 0.0476190 k( 47) = ( 0.4377839 0.2518063 0.0000000), wk = 0.0476190 k( 48) = ( 0.4377839 0.3147579 0.0000000), wk = 0.0476190 k( 49) = ( 0.4377839 -0.3777095 0.0000000), wk = 0.0238095 k( 50) = ( -0.5107479 0.0000000 0.0000000), wk = 0.0119048 k( 51) = ( -0.5107479 0.0629516 0.0000000), wk = 0.0238095 k( 52) = ( -0.5107479 0.1259032 0.0000000), wk = 0.0238095 k( 53) = ( -0.5107479 0.1888547 0.0000000), wk = 0.0238095 k( 54) = ( -0.5107479 0.2518063 0.0000000), wk = 0.0238095 k( 55) = ( -0.5107479 0.3147579 0.0000000), wk = 0.0238095 k( 56) = ( -0.5107479 -0.3777095 0.0000000), wk = 0.0119048 Dense grid: 149721 G-vectors FFT dimensions: ( 27, 40, 288) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 1246, 10) NL pseudopotentials 0.61 Mb ( 1246, 32) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.07 Mb ( 9355) G-vector shells 0.03 Mb ( 4367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 1246, 40) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.00 Mb ( 32, 10) Arrays for rho mixing 2.37 Mb ( 19440, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000159 starting charge 19.99938, renormalised to 20.00000 negative rho (up, down): 0.159E-03 0.000E+00 Starting wfc are 16 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 7.0 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 2.7 negative rho (up, down): 0.111E-03 0.000E+00 total cpu time spent up to now is 30.8 secs total energy = -217.38146189 Ry Harris-Foulkes estimate = -217.40364313 Ry estimated scf accuracy < 0.06638335 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 2.0 negative rho (up, down): 0.102E-03 0.000E+00 total cpu time spent up to now is 40.6 secs total energy = -217.38548506 Ry Harris-Foulkes estimate = -217.38742415 Ry estimated scf accuracy < 0.00452762 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 3.0 negative rho (up, down): 0.102E-03 0.000E+00 total cpu time spent up to now is 53.4 secs total energy = -217.38613086 Ry Harris-Foulkes estimate = -217.38732881 Ry estimated scf accuracy < 0.00214815 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 2.4 negative rho (up, down): 0.103E-03 0.000E+00 total cpu time spent up to now is 65.8 secs total energy = -217.38658604 Ry Harris-Foulkes estimate = -217.38690685 Ry estimated scf accuracy < 0.00072483 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-06, avg # of iterations = 3.0 negative rho (up, down): 0.103E-03 0.000E+00 total cpu time spent up to now is 78.2 secs total energy = -217.38668306 Ry Harris-Foulkes estimate = -217.38690931 Ry estimated scf accuracy < 0.00084479 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-06, avg # of iterations = 2.0 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 89.3 secs total energy = -217.38678890 Ry Harris-Foulkes estimate = -217.38678927 Ry estimated scf accuracy < 0.00000108 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-09, avg # of iterations = 4.8 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 107.6 secs total energy = -217.38679254 Ry Harris-Foulkes estimate = -217.38679293 Ry estimated scf accuracy < 0.00000195 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-09, avg # of iterations = 1.5 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 116.9 secs total energy = -217.38679236 Ry Harris-Foulkes estimate = -217.38679261 Ry estimated scf accuracy < 0.00000079 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 2.8 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 128.4 secs total energy = -217.38679253 Ry Harris-Foulkes estimate = -217.38679256 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-10, avg # of iterations = 2.1 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 139.6 secs total energy = -217.38679254 Ry Harris-Foulkes estimate = -217.38679254 Ry estimated scf accuracy < 6.6E-09 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 3.1 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 152.5 secs total energy = -217.38679254 Ry Harris-Foulkes estimate = -217.38679254 Ry estimated scf accuracy < 5.3E-09 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 2.0 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 163.3 secs total energy = -217.38679254 Ry Harris-Foulkes estimate = -217.38679254 Ry estimated scf accuracy < 8.6E-11 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-13, avg # of iterations = 3.6 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 179.7 secs total energy = -217.38679254 Ry Harris-Foulkes estimate = -217.38679254 Ry estimated scf accuracy < 9.4E-12 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 188.8 secs total energy = -217.38679254 Ry Harris-Foulkes estimate = -217.38679254 Ry estimated scf accuracy < 3.9E-12 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 197.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18649 PWs) bands (ev): -18.2511 -15.5889 -12.0458 -8.8575 -7.7943 -7.4992 -6.4572 -4.8926 -4.7291 -2.9814 k = 0.0000 0.0630 0.0000 ( 18651 PWs) bands (ev): -18.2130 -15.6287 -12.1036 -9.0368 -7.6081 -7.4762 -6.4274 -4.7502 -4.6717 -3.3118 k = 0.0000 0.1259 0.0000 ( 18631 PWs) bands (ev): -18.0997 -15.7544 -12.2152 -9.4882 -7.3786 -7.1095 -6.3393 -4.8161 -4.1459 -3.8742 k = 0.0000 0.1889 0.0000 ( 18665 PWs) bands (ev): -17.9143 -15.9744 -12.2685 -10.0566 -7.1884 -6.4176 -6.1974 -4.9323 -4.4684 -3.5735 k = 0.0000 0.2518 0.0000 ( 18657 PWs) bands (ev): -17.6626 -16.2785 -12.1929 -10.6363 -6.9106 -6.0095 -5.6529 -5.1002 -5.0298 -3.2623 k = 0.0000 0.3148 0.0000 ( 18625 PWs) bands (ev): -17.3541 -16.6345 -11.9736 -11.1706 -6.5531 -5.7874 -5.6426 -5.3113 -4.7841 -3.4659 k = 0.0000-0.3777 0.0000 ( 18658 PWs) bands (ev): -17.0038 -17.0038 -11.6251 -11.6251 -6.1243 -6.1243 -5.5478 -5.5477 -4.0487 -4.0487 k = 0.0730 0.0000 0.0000 ( 18658 PWs) bands (ev): -18.1890 -15.5245 -12.0760 -8.8084 -7.7383 -7.5534 -6.8269 -5.1067 -4.8598 -2.9772 k = 0.0730 0.0630 0.0000 ( 18678 PWs) bands (ev): -18.1510 -15.5649 -12.1261 -8.9957 -7.6029 -7.5075 -6.7505 -5.1701 -4.6265 -3.2953 k = 0.0730 0.1259 0.0000 ( 18684 PWs) bands (ev): -18.0379 -15.6920 -12.2212 -9.4546 -7.3766 -7.2937 -6.4804 -5.2695 -4.1431 -3.8498 k = 0.0730 0.1889 0.0000 ( 18673 PWs) bands (ev): -17.8529 -15.9137 -12.2583 -10.0237 -7.1662 -6.9843 -5.9620 -5.4118 -4.4384 -3.6507 k = 0.0730 0.2518 0.0000 ( 18647 PWs) bands (ev): -17.6017 -16.2189 -12.1708 -10.6023 -6.8781 -6.7056 -5.6105 -5.3170 -4.9755 -3.3758 k = 0.0730 0.3148 0.0000 ( 18638 PWs) bands (ev): -17.2939 -16.5752 -11.9441 -11.1360 -6.5156 -6.4254 -5.8589 -5.5948 -4.5232 -3.4660 k = 0.0730-0.3777 0.0000 ( 18648 PWs) bands (ev): -16.9442 -16.9442 -11.5917 -11.5917 -6.1428 -6.1428 -6.0791 -6.0791 -3.8931 -3.8931 k = 0.1459 0.0000 0.0000 ( 18718 PWs) bands (ev): -18.0032 -15.3317 -12.1990 -8.6644 -7.8362 -7.5722 -7.5563 -5.7353 -4.7766 -3.0560 k = 0.1459 0.0630 0.0000 ( 18741 PWs) bands (ev): -17.9655 -15.3740 -12.2257 -8.8925 -7.8266 -7.7064 -7.1109 -5.8448 -4.5841 -3.3124 k = 0.1459 0.1259 0.0000 ( 18718 PWs) bands (ev): -17.8532 -15.5061 -12.2684 -9.3787 -7.9123 -7.4657 -6.4950 -6.0478 -4.2181 -3.8140 k = 0.1459 0.1889 0.0000 ( 18701 PWs) bands (ev): -17.6694 -15.7333 -12.2524 -9.9467 -7.8576 -7.1934 -6.2703 -5.7861 -4.3652 -3.9184 k = 0.1459 0.2518 0.0000 ( 18687 PWs) bands (ev): -17.4200 -16.0418 -12.1250 -10.5185 -7.6989 -6.9141 -6.4871 -5.1782 -4.8040 -3.7671 k = 0.1459 0.3148 0.0000 ( 18645 PWs) bands (ev): -17.1142 -16.3988 -11.8733 -11.0489 -7.4671 -6.9236 -6.3907 -5.5159 -4.3667 -3.7659 k = 0.1459-0.3777 0.0000 ( 18648 PWs) bands (ev): -16.7665 -16.7665 -11.5083 -11.5082 -7.1924 -7.1924 -5.9882 -5.9882 -3.9511 -3.9511 k = 0.2189 0.0000 0.0000 ( 18756 PWs) bands (ev): -17.6956 -15.0112 -12.4988 -8.5532 -8.4375 -8.1676 -7.3020 -6.0027 -4.7004 -3.2734 k = 0.2189 0.0630 0.0000 ( 18746 PWs) bands (ev): -17.6583 -15.0581 -12.4894 -8.9155 -8.3448 -8.1462 -6.9737 -6.1333 -4.5990 -3.4402 k = 0.2189 0.1259 0.0000 ( 18764 PWs) bands (ev): -17.5476 -15.2014 -12.4456 -9.3983 -8.5582 -7.8703 -6.3809 -6.3379 -4.4558 -3.8244 k = 0.2189 0.1889 0.0000 ( 18723 PWs) bands (ev): -17.3664 -15.4397 -12.3343 -9.9282 -8.6405 -7.6958 -6.5609 -5.6653 -4.3919 -4.2715 k = 0.2189 0.2518 0.0000 ( 18701 PWs) bands (ev): -17.1205 -15.7542 -12.1313 -10.4677 -8.5872 -7.7202 -6.5265 -5.2468 -4.5701 -4.3595 k = 0.2189 0.3148 0.0000 ( 18678 PWs) bands (ev): -16.8189 -16.1113 -11.8316 -10.9818 -8.4246 -7.9266 -6.2703 -5.4845 -4.4183 -4.3189 k = 0.2189-0.3777 0.0000 ( 18688 PWs) bands (ev): -16.4757 -16.4757 -11.4433 -11.4433 -8.1885 -8.1885 -5.8968 -5.8967 -4.3076 -4.3076 k = 0.2919 0.0000 0.0000 ( 18766 PWs) bands (ev): -17.2694 -14.5647 -13.0367 -9.5499 -8.4465 -8.1559 -6.9414 -5.9312 -4.7486 -3.6444 k = 0.2919 0.0630 0.0000 ( 18776 PWs) bands (ev): -17.2331 -14.6243 -12.9870 -9.6384 -8.6124 -8.1329 -6.6749 -6.0637 -4.7678 -3.7267 k = 0.2919 0.1259 0.0000 ( 18754 PWs) bands (ev): -17.1250 -14.7943 -12.8444 -9.8842 -8.8870 -8.0980 -6.3280 -6.1369 -4.8364 -3.9351 k = 0.2919 0.1889 0.0000 ( 18764 PWs) bands (ev): -16.9485 -15.0534 -12.6209 -10.2443 -9.0719 -8.1350 -6.5158 -5.6651 -4.8993 -4.1692 k = 0.2919 0.2518 0.0000 ( 18731 PWs) bands (ev): -16.7092 -15.3746 -12.3268 -10.6717 -9.1175 -8.3067 -6.5063 -5.5283 -4.8864 -4.3181 k = 0.2919 0.3148 0.0000 ( 18701 PWs) bands (ev): -16.4162 -15.7274 -11.9710 -11.1232 -9.0282 -8.5687 -6.3176 -5.7220 -4.7808 -4.4390 k = 0.2919-0.3777 0.0000 ( 18688 PWs) bands (ev): -16.0827 -16.0827 -11.5644 -11.5643 -8.8311 -8.8311 -6.0290 -6.0290 -4.6112 -4.6112 k = 0.3648 0.0000 0.0000 ( 18792 PWs) bands (ev): -16.7303 -13.9946 -13.7625 -10.5950 -8.4003 -7.8840 -6.5177 -5.7521 -4.9778 -4.1362 k = 0.3648 0.0630 0.0000 ( 18759 PWs) bands (ev): -16.6956 -14.1456 -13.6068 -10.6373 -8.5516 -7.8977 -6.3346 -5.9457 -5.0018 -4.1413 k = 0.3648 0.1259 0.0000 ( 18767 PWs) bands (ev): -16.5926 -14.3855 -13.3551 -10.7669 -8.8381 -7.9466 -6.3550 -6.0171 -5.0511 -4.1280 k = 0.3648 0.1889 0.0000 ( 18759 PWs) bands (ev): -16.4248 -14.6589 -13.0661 -10.9858 -9.0670 -8.0683 -6.7200 -5.8901 -5.0559 -4.0802 k = 0.3648 0.2518 0.0000 ( 18768 PWs) bands (ev): -16.1987 -14.9629 -12.7421 -11.2838 -9.1622 -8.3123 -6.8678 -6.0217 -4.9723 -4.1240 k = 0.3648 0.3148 0.0000 ( 18736 PWs) bands (ev): -15.9240 -15.2873 -12.3874 -11.6361 -9.1078 -8.6303 -6.7891 -6.2869 -4.8001 -4.3145 k = 0.3648-0.3777 0.0000 ( 18734 PWs) bands (ev): -15.6143 -15.6143 -12.0126 -12.0126 -8.9183 -8.9183 -6.5696 -6.5696 -4.5655 -4.5655 k = 0.4378 0.0000 0.0000 ( 18810 PWs) bands (ev): -16.0875 -14.5647 -13.3045 -11.5912 -8.1540 -7.7508 -6.0876 -5.6456 -5.1685 -4.6541 k = 0.4378 0.0630 0.0000 ( 18797 PWs) bands (ev): -16.0559 -14.5659 -13.2937 -11.6177 -8.2745 -7.7783 -6.0656 -5.9759 -5.0012 -4.5570 k = 0.4378 0.1259 0.0000 ( 18761 PWs) bands (ev): -15.9629 -14.5796 -13.2559 -11.7015 -8.5245 -7.8438 -6.5163 -6.1154 -4.8708 -4.3171 k = 0.4378 0.1889 0.0000 ( 18749 PWs) bands (ev): -15.8136 -14.6308 -13.1759 -11.8499 -8.7401 -7.9122 -7.0487 -6.3227 -4.7963 -4.1294 k = 0.4378 0.2518 0.0000 ( 18767 PWs) bands (ev): -15.6171 -14.7440 -13.0368 -12.0611 -8.8326 -8.0113 -7.4359 -6.6376 -4.6946 -4.1143 k = 0.4378 0.3148 0.0000 ( 18764 PWs) bands (ev): -15.3881 -14.9229 -12.8351 -12.3167 -8.7739 -8.2748 -7.4803 -6.9810 -4.5482 -4.2182 k = 0.4378-0.3777 0.0000 ( 18770 PWs) bands (ev): -15.1475 -15.1475 -12.5858 -12.5858 -8.5736 -8.5735 -7.2843 -7.2843 -4.3776 -4.3776 k =-0.5107 0.0000 0.0000 ( 18826 PWs) bands (ev): -15.3564 -15.3564 -12.5002 -12.5002 -7.8718 -7.8717 -5.7565 -5.7564 -5.0547 -5.0547 k =-0.5107 0.0630 0.0000 ( 18786 PWs) bands (ev): -15.3322 -15.3322 -12.5150 -12.5150 -7.9434 -7.9433 -5.9875 -5.9875 -4.8347 -4.8347 k =-0.5107 0.1259 0.0000 ( 18768 PWs) bands (ev): -15.2632 -15.2632 -12.5617 -12.5617 -8.1061 -8.1061 -6.3838 -6.3838 -4.5556 -4.5556 k =-0.5107 0.1889 0.0000 ( 18748 PWs) bands (ev): -15.1605 -15.1605 -12.6419 -12.6419 -8.2537 -8.2537 -6.8142 -6.8142 -4.4119 -4.4119 k =-0.5107 0.2518 0.0000 ( 18792 PWs) bands (ev): -15.0452 -15.0452 -12.7444 -12.7444 -8.3028 -8.3028 -7.2493 -7.2493 -4.3430 -4.3430 k =-0.5107 0.3148 0.0000 ( 18742 PWs) bands (ev): -14.9501 -14.9501 -12.8366 -12.8366 -8.2203 -8.2203 -7.6474 -7.6474 -4.3004 -4.3003 k =-0.5107-0.3777 0.0000 ( 18732 PWs) bands (ev): -14.9124 -14.9124 -12.8746 -12.8746 -8.0684 -8.0684 -7.9080 -7.9080 -4.2841 -4.2841 ! total energy = -217.38679254 Ry Harris-Foulkes estimate = -217.38679254 Ry estimated scf accuracy < 3.3E-13 Ry total all-electron energy = -2732.189437 Ry The total energy is the sum of the following terms: one-electron contribution = -725.46108276 Ry hartree contribution = 366.05817853 Ry xc contribution = -23.29418159 Ry ewald contribution = 322.72106868 Ry one-center paw contrib. = -157.41077541 Ry convergence has been achieved in 15 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.104E-03 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000807 -0.00000815 atom 2 type 1 force = 0.00000000 -0.00000798 -0.00000825 atom 3 type 1 force = 0.00000000 0.00000791 0.00000814 atom 4 type 1 force = 0.00000000 -0.00000800 0.00000826 Total force = 0.000023 Total SCF correction = 0.000002 entering subroutine stress ... negative rho (up, down): 0.104E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.01 -0.00000005 0.00000000 0.00000000 -0.01 0.00 0.00 0.00000000 -0.00000007 0.00000000 0.00 -0.01 0.00 0.00000000 0.00000000 -0.00000005 0.00 0.00 -0.01 Writing output data file GEPH_dfpt.save init_run : 5.24s CPU 6.32s WALL ( 1 calls) electrons : 153.22s CPU 190.93s WALL ( 1 calls) forces : 0.93s CPU 1.07s WALL ( 1 calls) stress : 1.95s CPU 2.25s WALL ( 1 calls) Called by init_run: wfcinit : 4.45s CPU 5.44s WALL ( 1 calls) potinit : 0.28s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 128.18s CPU 159.73s WALL ( 16 calls) sum_band : 21.19s CPU 26.41s WALL ( 16 calls) v_of_rho : 0.86s CPU 1.06s WALL ( 16 calls) newd : 0.54s CPU 0.65s WALL ( 16 calls) mix_rho : 0.96s CPU 1.14s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.72s CPU 2.15s WALL ( 1960 calls) cegterg : 124.78s CPU 155.58s WALL ( 896 calls) Called by *egterg: h_psi : 102.20s CPU 127.73s WALL ( 3135 calls) s_psi : 2.58s CPU 2.96s WALL ( 3135 calls) g_psi : 0.58s CPU 0.60s WALL ( 2183 calls) cdiaghg : 6.62s CPU 7.24s WALL ( 3023 calls) Called by h_psi: add_vuspsi : 2.69s CPU 3.28s WALL ( 3135 calls) General routines calbec : 8.30s CPU 9.27s WALL ( 4143 calls) fft : 0.88s CPU 1.06s WALL ( 235 calls) fftw : 105.49s CPU 133.10s WALL ( 60246 calls) davcio : 0.08s CPU 0.71s WALL ( 2856 calls) Parallel routines fft_scatter : 62.62s CPU 79.55s WALL ( 60481 calls) PAW routines PAW_pot : 0.81s CPU 1.12s WALL ( 16 calls) PAW_ddot : 0.72s CPU 0.77s WALL ( 392 calls) PAW_symme : 0.00s CPU 0.01s WALL ( 32 calls) PWSCF : 2m42.42s CPU 3m21.80s WALL This run was terminated on: 20: 4:33 31Aug2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=