Program PWSCF v.5.0.2 (svn rev. 9392) starts on 16Oct2013 at 13:51:48 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 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 QE.in file Rh.pbe-spn-kjpaw_psl.0.2.3.UPF: wavefunction(s) 4S 5S 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 351 141 54 6192 1566 350 Max 352 142 55 6195 1577 351 Sum 703 283 109 12387 3143 701 bravais-lattice index = 2 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 92.5752 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 17.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-05 mixing beta = 0.1000 number of iterations used = 8 TF mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 500 celldm(1)= 7.181000 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 Rh read from file: /gpfs/bb/nxf093/pseudo_pot/Rh.pbe-spn-kjpaw_psl.0.2.3.UPF MD5 check sum: fecf2d8ae278c1fa68c1d21a05c1346c Pseudo is Projector augmented-wave + core cor, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1233 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rh 17.00 102.91000 Rh( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Rh tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 44 Methfessel-Paxton smearing, width (Ry)= 0.1000 cart. coord. in units 2pi/alat k( 1) = ( -0.0714286 0.0714286 0.0714286), wk = 0.0116618 k( 2) = ( -0.2142857 0.2142857 -0.0714286), wk = 0.0349854 k( 3) = ( -0.3571429 0.3571429 -0.2142857), wk = 0.0349854 k( 4) = ( 0.5000000 -0.5000000 0.6428571), wk = 0.0349854 k( 5) = ( 0.3571429 -0.3571429 0.5000000), wk = 0.0349854 k( 6) = ( 0.2142857 -0.2142857 0.3571429), wk = 0.0349854 k( 7) = ( 0.0714286 -0.0714286 0.2142857), wk = 0.0349854 k( 8) = ( -0.0714286 0.3571429 0.0714286), wk = 0.0349854 k( 9) = ( -0.2142857 0.5000000 -0.0714286), wk = 0.0699708 k( 10) = ( 0.6428571 -0.3571429 0.7857143), wk = 0.0699708 k( 11) = ( 0.5000000 -0.2142857 0.6428571), wk = 0.0699708 k( 12) = ( 0.3571429 -0.0714286 0.5000000), wk = 0.0699708 k( 13) = ( 0.2142857 0.0714286 0.3571429), wk = 0.0699708 k( 14) = ( -0.0714286 0.6428571 0.0714286), wk = 0.0349854 k( 15) = ( 0.7857143 -0.2142857 0.9285714), wk = 0.0699708 k( 16) = ( 0.6428571 -0.0714286 0.7857143), wk = 0.0699708 k( 17) = ( 0.5000000 0.0714286 0.6428571), wk = 0.0699708 k( 18) = ( 0.3571429 0.2142857 0.5000000), wk = 0.0699708 k( 19) = ( -0.0714286 -1.0714286 0.0714286), wk = 0.0349854 k( 20) = ( -0.2142857 -0.9285714 -0.0714286), wk = 0.0699708 k( 21) = ( -0.3571429 -0.7857143 -0.2142857), wk = 0.0699708 k( 22) = ( -0.5000000 -0.6428571 -0.3571429), wk = 0.0349854 k( 23) = ( -0.0714286 -0.7857143 0.0714286), wk = 0.0349854 k( 24) = ( -0.2142857 -0.6428571 -0.0714286), wk = 0.0699708 k( 25) = ( -0.0714286 -0.5000000 0.0714286), wk = 0.0349854 k( 26) = ( -0.2142857 0.2142857 0.2142857), wk = 0.0116618 k( 27) = ( -0.3571429 0.3571429 0.0714286), wk = 0.0349854 k( 28) = ( 0.5000000 -0.5000000 0.9285714), wk = 0.0349854 k( 29) = ( 0.3571429 -0.3571429 0.7857143), wk = 0.0349854 k( 30) = ( 0.2142857 -0.2142857 0.6428571), wk = 0.0349854 k( 31) = ( -0.2142857 0.5000000 0.2142857), wk = 0.0349854 k( 32) = ( 0.6428571 -0.3571429 1.0714286), wk = 0.0699708 k( 33) = ( 0.5000000 -0.2142857 0.9285714), wk = 0.0699708 k( 34) = ( 0.3571429 -0.0714286 0.7857143), wk = 0.0699708 k( 35) = ( -0.2142857 -1.2142857 0.2142857), wk = 0.0349854 k( 36) = ( -0.3571429 -1.0714286 0.0714286), wk = 0.0699708 k( 37) = ( -0.5000000 -0.9285714 -0.0714286), wk = 0.0349854 k( 38) = ( -0.2142857 -0.9285714 0.2142857), wk = 0.0349854 k( 39) = ( -0.3571429 0.3571429 0.3571429), wk = 0.0116618 k( 40) = ( 0.5000000 -0.5000000 1.2142857), wk = 0.0349854 k( 41) = ( 0.3571429 -0.3571429 1.0714286), wk = 0.0349854 k( 42) = ( -0.3571429 -1.3571429 0.3571429), wk = 0.0349854 k( 43) = ( -0.5000000 -1.2142857 0.2142857), wk = 0.0349854 k( 44) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0058309 Dense grid: 12387 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 204, 13) NL pseudopotentials 0.06 Mb ( 204, 19) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6195) G-vector shells 0.00 Mb ( 175) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 204, 52) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.00 Mb ( 19, 13) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 16.99930, renormalised to 17.00000 Starting wfc are 13 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 2.1 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3.1 secs total energy = -470.18258746 Ry Harris-Foulkes estimate = -470.19122554 Ry estimated scf accuracy < 0.10964546 Ry iteration # 2 ecut= 40.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3.6 secs total energy = -470.14377367 Ry Harris-Foulkes estimate = -470.18301841 Ry estimated scf accuracy < 0.08263515 Ry iteration # 3 ecut= 40.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 4.1 secs total energy = -470.15879837 Ry Harris-Foulkes estimate = -470.15925546 Ry estimated scf accuracy < 0.00203173 Ry iteration # 4 ecut= 40.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 2.6 total cpu time spent up to now is 4.7 secs total energy = -470.15889196 Ry Harris-Foulkes estimate = -470.15914068 Ry estimated scf accuracy < 0.00101868 Ry iteration # 5 ecut= 40.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.99E-06, avg # of iterations = 1.0 total cpu time spent up to now is 5.2 secs total energy = -470.15897209 Ry Harris-Foulkes estimate = -470.15897172 Ry estimated scf accuracy < 0.00012796 Ry iteration # 6 ecut= 40.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.53E-07, avg # of iterations = 1.1 total cpu time spent up to now is 5.8 secs total energy = -470.15894607 Ry Harris-Foulkes estimate = -470.15897294 Ry estimated scf accuracy < 0.00011664 Ry iteration # 7 ecut= 40.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 6.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 6.3 secs End of self-consistent calculation k =-0.0714 0.0714 0.0714 ( 390 PWs) bands (ev): -56.1055 -23.6089 -23.5769 -23.5769 14.9921 19.6169 19.7852 19.7852 21.7514 21.7514 40.3815 44.2437 45.8280 k =-0.2143 0.2143-0.0714 ( 388 PWs) bands (ev): -56.0785 -23.7750 -23.6272 -23.5905 15.9723 19.2406 20.1145 20.1206 21.3881 21.9996 40.9490 41.5495 45.5351 k =-0.3571 0.3571-0.2143 ( 392 PWs) bands (ev): -56.0303 -24.0818 -23.6787 -23.6345 16.9722 19.8211 20.0570 20.1073 22.0172 23.0667 36.3051 40.8780 45.3498 k = 0.5000-0.5000 0.6429 ( 395 PWs) bands (ev): -55.9972 -24.2877 -23.7025 -23.6745 16.8156 19.5247 19.7647 22.0205 23.1494 24.7013 31.8976 39.6595 44.2229 k = 0.3571-0.3571 0.5000 ( 399 PWs) bands (ev): -56.0045 -24.2441 -23.6823 -23.6808 16.8668 19.5719 19.8735 21.3968 23.2625 23.8876 33.0728 39.9613 44.7759 k = 0.2143-0.2143 0.3571 ( 390 PWs) bands (ev): -56.0464 -23.9794 -23.6489 -23.6333 16.8185 19.3939 20.0224 20.1985 21.9335 22.3929 37.9767 41.4755 45.7883 k = 0.0714-0.0714 0.2143 ( 382 PWs) bands (ev): -56.0912 -23.6860 -23.6024 -23.5941 15.5130 19.3192 20.0289 20.0376 21.4239 21.9160 40.9933 42.7895 45.5443 k =-0.0714 0.3571 0.0714 ( 390 PWs) bands (ev): -56.0657 -23.8085 -23.6494 -23.6429 16.4134 18.7777 20.3791 20.5255 21.1456 22.2183 41.4257 42.1420 44.3481 k =-0.2143 0.5000-0.0714 ( 392 PWs) bands (ev): -56.0264 -24.0096 -23.7393 -23.6780 17.4995 18.4424 19.8495 21.0595 21.9767 23.2868 38.5132 40.9005 43.0183 k = 0.6429-0.3571 0.7857 ( 394 PWs) bands (ev): -55.9902 -24.1983 -23.8053 -23.7200 17.5087 18.9393 19.9313 20.7350 23.1955 25.9962 33.2817 39.9975 41.2852 k = 0.5000-0.2143 0.6429 ( 394 PWs) bands (ev): -55.9844 -24.2227 -23.8372 -23.7112 17.5939 18.8872 20.3141 20.5651 22.9906 27.1409 32.0159 39.2320 41.5414 k = 0.3571-0.0714 0.5000 ( 397 PWs) bands (ev): -56.0136 -24.0777 -23.7967 -23.6609 17.8597 18.9387 19.4479 20.8743 21.7315 24.4918 36.8504 39.4156 43.0238 k = 0.2143 0.0714 0.3571 ( 387 PWs) bands (ev): -56.0553 -23.8908 -23.6763 -23.6197 16.7655 18.8994 20.1102 20.4901 21.3301 22.5082 39.7559 41.5756 44.9795 k =-0.0714 0.6429 0.0714 ( 399 PWs) bands (ev): -56.0017 -24.0897 -23.7743 -23.7648 17.2329 17.5944 21.2752 22.0041 23.0287 23.1268 38.7848 39.9840 40.2589 k = 0.7857-0.2143 0.9286 ( 400 PWs) bands (ev): -55.9744 -24.1814 -23.8665 -23.8017 17.1787 17.5338 21.0302 22.4448 23.3283 26.4198 35.5759 37.6922 37.9831 k = 0.6429-0.0714 0.7857 ( 395 PWs) bands (ev): -55.9653 -24.1321 -24.0111 -23.7826 17.5726 18.3327 20.0902 21.7261 23.1951 30.6523 31.4365 35.5135 39.4700 k = 0.5000 0.0714 0.6429 ( 396 PWs) bands (ev): -55.9814 -24.1397 -23.9393 -23.7191 18.2545 18.7320 19.3805 21.1326 22.4635 27.4271 34.0558 36.7592 41.5498 k = 0.3571 0.2143 0.5000 ( 396 PWs) bands (ev): -56.0103 -24.1615 -23.7309 -23.6680 17.2282 19.5154 20.0340 20.3185 22.6111 24.2014 34.7634 40.4666 43.3891 k =-0.0714-1.0714 0.0714 ( 394 PWs) bands (ev): -55.9615 -24.2534 -23.8574 -23.8356 16.5627 16.9387 23.0874 23.1477 23.6946 26.5754 35.3369 36.1235 37.0275 k =-0.2143-0.9286-0.0714 ( 397 PWs) bands (ev): -55.9615 -24.2164 -23.9029 -23.8320 16.9055 17.3159 21.6911 22.7037 23.6522 28.2379 34.5671 35.5026 37.1025 k =-0.3571-0.7857-0.2143 ( 399 PWs) bands (ev): -55.9743 -24.1861 -23.9070 -23.7615 17.6419 18.4778 19.9692 21.2866 23.3179 28.3751 32.0130 38.1465 39.8963 k =-0.5000-0.6429-0.3571 ( 396 PWs) bands (ev): -55.9901 -24.2801 -23.7484 -23.6953 17.0697 19.2327 20.0229 21.3075 23.2887 26.0850 31.3617 39.8055 42.9751 k =-0.0714-0.7857 0.0714 ( 400 PWs) bands (ev): -55.9759 -24.1961 -23.8280 -23.8106 16.8433 17.1654 22.3848 22.7329 23.4130 24.9162 37.0586 37.6502 38.1089 k =-0.2143-0.6429-0.0714 ( 400 PWs) bands (ev): -55.9977 -24.1109 -23.8068 -23.7459 17.5345 17.9622 20.2096 21.7817 22.7977 24.5448 37.0510 39.4358 40.4275 k =-0.0714-0.5000 0.0714 ( 393 PWs) bands (ev): -56.0337 -23.9520 -23.7080 -23.7070 17.2151 18.1609 20.4623 21.2108 21.8165 22.6103 40.3626 42.2497 42.2527 k =-0.2143 0.2143 0.2143 ( 386 PWs) bands (ev): -56.0670 -23.8659 -23.6113 -23.6113 16.2936 19.3973 20.0879 20.0879 21.8010 21.8010 39.4679 41.5390 47.4799 k =-0.3571 0.3571 0.0714 ( 389 PWs) bands (ev): -56.0367 -23.9907 -23.7289 -23.6228 17.3314 18.9874 19.9377 20.5463 21.2381 23.3560 38.2371 40.6215 44.7730 k = 0.5000-0.5000 0.9286 ( 401 PWs) bands (ev): -55.9975 -24.1254 -23.8680 -23.6751 18.0927 19.0719 19.4952 20.7396 21.8875 25.8301 35.4061 37.9654 42.9325 k = 0.3571-0.3571 0.7857 ( 397 PWs) bands (ev): -55.9788 -24.2167 -23.8738 -23.7275 17.6013 18.7756 20.2528 20.7303 23.1674 28.1550 31.2946 38.5064 42.6643 k = 0.2143-0.2143 0.6429 ( 399 PWs) bands (ev): -55.9950 -24.1526 -23.7912 -23.7416 17.4382 18.5218 20.0173 21.0467 23.3911 24.9502 34.9703 40.2142 41.3536 k =-0.2143 0.5000 0.2143 ( 391 PWs) bands (ev): -56.0206 -24.0818 -23.6974 -23.6949 17.2972 19.1349 19.7422 20.5231 22.9760 23.0681 36.5223 41.2695 43.4420 k = 0.6429-0.3571 1.0714 ( 401 PWs) bands (ev): -55.9904 -24.1334 -23.8671 -23.7245 18.0268 18.5973 19.2740 21.4798 22.5073 26.0092 35.4550 38.0914 40.7465 k = 0.5000-0.2143 0.9286 ( 396 PWs) bands (ev): -55.9685 -24.1208 -23.9989 -23.7820 18.1247 18.5925 19.2442 21.4969 23.1353 29.4908 32.8052 35.9840 38.7028 k = 0.3571-0.0714 0.7857 ( 399 PWs) bands (ev): -55.9718 -24.1537 -23.9301 -23.7907 17.7621 18.1629 19.7611 21.9289 23.1771 28.0358 34.1785 36.9359 38.0579 k =-0.2143-1.2143 0.2143 ( 399 PWs) bands (ev): -55.9743 -24.1834 -23.8895 -23.7788 17.2846 17.9940 20.6341 21.6891 23.5203 27.2587 33.5277 37.8185 39.8494 k =-0.3571-1.0714 0.0714 ( 395 PWs) bands (ev): -55.9614 -24.1496 -23.9736 -23.8330 17.4726 18.0070 20.2222 21.9961 23.6354 30.1632 33.3608 35.3119 36.5465 k =-0.5000-0.9286-0.0714 ( 396 PWs) bands (ev): -55.9614 -24.0825 -24.0420 -23.8343 17.8256 18.8519 19.0810 21.5983 23.6319 31.8176 32.0602 35.2266 36.2160 k =-0.2143-0.9286 0.2143 ( 396 PWs) bands (ev): -55.9628 -24.1834 -23.9598 -23.7996 17.1028 17.7451 21.1080 22.2532 23.3877 29.4394 32.6151 35.4227 39.0703 k =-0.3571 0.3571 0.3571 ( 401 PWs) bands (ev): -56.0188 -24.1797 -23.6554 -23.6554 16.7867 19.8236 19.8236 21.3013 22.7490 22.7490 34.5569 40.2471 46.7441 k = 0.5000-0.5000 1.2143 ( 395 PWs) bands (ev): -55.9973 -24.2132 -23.7781 -23.6748 17.3250 19.3113 20.1767 20.6332 22.5762 25.4983 33.2742 39.7831 42.7274 k = 0.3571-0.3571 1.0714 ( 396 PWs) bands (ev): -55.9724 -24.1298 -24.0008 -23.7393 17.8386 18.7544 19.7685 21.2986 22.7212 28.9421 32.6399 35.8859 42.3632 k =-0.3571-1.3571 0.3571 ( 395 PWs) bands (ev): -55.9901 -24.2575 -23.7593 -23.7068 17.1806 19.1520 20.1957 20.8253 23.4117 26.0339 31.8480 39.9184 43.4169 k =-0.5000-1.2143 0.2143 ( 390 PWs) bands (ev): -55.9741 -24.1872 -23.9123 -23.7547 18.0288 18.4213 19.8298 21.0640 23.1784 28.9907 31.3400 38.8011 38.9871 k = 0.5000-0.5000-0.5000 ( 392 PWs) bands (ev): -55.9971 -24.3152 -23.6741 -23.6741 16.6403 19.6197 19.6197 23.3685 23.3685 23.5392 31.4489 39.3762 45.2349 the Fermi energy is 22.7044 ev ! total energy = -470.15896985 Ry Harris-Foulkes estimate = -470.15896758 Ry estimated scf accuracy < 0.00000557 Ry total all-electron energy = -9568.756363 Ry The total energy is the sum of the following terms: one-electron contribution = -46.92667959 Ry hartree contribution = 37.54957363 Ry xc contribution = -36.68233841 Ry ewald contribution = -184.51819237 Ry one-center paw contrib. = -239.57241387 Ry smearing contrib. (-TS) = -0.00891923 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 Total force = 0.000000 Total SCF correction = 0.000000 BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 0.10E-04, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -470.1589698465 Ry Begin final coordinates ATOMIC_POSITIONS (alat) Rh 0.000000000 0.000000000 0.000000000 End final coordinates init_run : 0.63s CPU 1.19s WALL ( 1 calls) electrons : 4.01s CPU 4.24s WALL ( 1 calls) forces : 0.06s CPU 0.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.11s CPU 0.65s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 2.30s CPU 2.43s WALL ( 8 calls) sum_band : 0.61s CPU 0.63s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.11s WALL ( 8 calls) newd : 0.12s CPU 0.13s WALL ( 8 calls) mix_rho : 0.13s CPU 0.14s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 792 calls) cegterg : 2.14s CPU 2.27s WALL ( 352 calls) Called by *egterg: h_psi : 1.73s CPU 1.79s WALL ( 1046 calls) s_psi : 0.03s CPU 0.03s WALL ( 1046 calls) g_psi : 0.02s CPU 0.02s WALL ( 650 calls) cdiaghg : 0.28s CPU 0.84s WALL ( 958 calls) Called by h_psi: add_vuspsi : 0.03s CPU 0.04s WALL ( 1046 calls) General routines calbec : 0.06s CPU 0.06s WALL ( 1442 calls) fft : 0.05s CPU 0.06s WALL ( 139 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 1.63s CPU 1.70s WALL ( 26224 calls) interpolate : 0.01s CPU 0.01s WALL ( 16 calls) Parallel routines fft_scatter : 0.48s CPU 0.53s WALL ( 26379 calls) PAW routines PAW_pot : 0.85s CPU 0.89s WALL ( 8 calls) PAW_ddot : 0.12s CPU 0.13s WALL ( 58 calls) PAW_symme : 0.00s CPU 0.01s WALL ( 16 calls) PWSCF : 5.14s CPU 6.38s WALL This run was terminated on: 13:51:54 16Oct2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=