Program PWSCF v.5.0.2 (svn rev. 9392) starts on 6May2015 at 20: 0:17 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Waiting for input... Reading input from standard input file b.upf: wavefunction(s) D F 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 8 8 3 88 88 17 Max 9 9 4 91 91 20 Sum 537 537 193 5731 5731 1233 bravais-lattice index = 5 lattice parameter (alat) = 10.8576 a.u. unit-cell volume = 259.6195 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.857615 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.877813 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.247171 -0.142704 0.958406 ) a(2) = ( 0.000000 0.285408 0.958406 ) a(3) = ( -0.247171 -0.142704 0.958406 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 2.022894 -1.167918 0.347800 ) b(2) = ( 0.000000 2.335836 0.347800 ) b(3) = ( -2.022894 -1.167918 0.347800 ) PseudoPot. # 1 for Cu read from file: ./cu.upf MD5 check sum: bf406bcf9bd7e011b493b71b33854b11 Pseudo is Norm-conserving, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1163 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 PseudoPot. # 2 for B read from file: ./b.upf MD5 check sum: 4b4a0c5824785414e3c34a55729ad787 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1118 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 3 for O read from file: ./o.upf MD5 check sum: 07dd157e864281f5514756a4c709be61 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1130 points, 1 beta functions with: l(1) = 1 atomic species valence mass pseudopotential Cu 19.00 63.54600 Cu( 1.00) B 3.00 10.81100 B ( 1.00) O 6.00 15.99900 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 B tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.1111100 0.1111100 0.1111100 ) 4 O tau( 4) = ( 0.8888900 0.8888900 0.8888900 ) number of k points= 32 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.1304249), wk = 0.0625000 k( 2) = ( 0.5057234 -0.2919796 0.2173748), wk = 0.0625000 k( 3) = ( -1.0114469 0.5839591 -0.0434750), wk = 0.0625000 k( 4) = ( -0.5057234 0.2919796 0.0434750), wk = 0.0625000 k( 5) = ( 0.5057234 0.2919796 0.3043247), wk = 0.0625000 k( 6) = ( -1.0114469 1.1679182 0.0434750), wk = 0.0625000 k( 7) = ( -0.5057234 0.8759387 0.1304249), wk = 0.0625000 k( 8) = ( -1.0114469 -0.5839591 -0.2173748), wk = 0.0625000 k( 9) = ( 0.0000000 0.0000000 0.3912746), wk = 0.0625000 k( 10) = ( -1.5171703 0.8759387 0.1304249), wk = 0.0625000 k( 11) = ( 0.5057234 0.2919796 -0.2173748), wk = 0.0625000 k( 12) = ( -0.0000000 0.5839591 0.2173748), wk = 0.0625000 k( 13) = ( -1.0114469 -0.5839591 0.0434750), wk = 0.0625000 k( 14) = ( -0.0000000 -1.1679182 -0.0434750), wk = 0.0625000 k( 15) = ( -0.5057234 -0.2919796 -0.0434750), wk = 0.0625000 k( 16) = ( -0.0000000 -0.5839591 0.0434750), wk = 0.0625000 k( 17) = ( 0.5057234 -0.2919796 -0.3043247), wk = 0.0625000 k( 18) = ( -0.0000000 -0.5839591 0.3043247), wk = 0.0625000 k( 19) = ( -1.0114469 -1.1679182 -0.0434750), wk = 0.0625000 k( 20) = ( -0.5057234 -1.4598978 0.0434750), wk = 0.0625000 k( 21) = ( 1.5171703 0.2919796 0.0434750), wk = 0.0625000 k( 22) = ( -0.5057234 1.4598978 -0.0434750), wk = 0.0625000 k( 23) = ( 1.5171703 -0.2919796 -0.0434750), wk = 0.0625000 k( 24) = ( -0.5057234 -0.8759387 -0.1304249), wk = 0.0625000 k( 25) = ( -0.5057234 -0.8759387 0.1304249), wk = 0.0625000 k( 26) = ( 1.0114469 0.0000000 0.1304249), wk = 0.0625000 k( 27) = ( -0.5057234 0.8759387 -0.1304249), wk = 0.0625000 k( 28) = ( 1.0114469 0.0000000 -0.1304249), wk = 0.0625000 k( 29) = ( -1.0114469 0.5839591 0.2173748), wk = 0.0625000 k( 30) = ( 0.0000000 1.1679182 -0.2173748), wk = 0.0625000 k( 31) = ( -1.5171703 -0.8759387 -0.1304249), wk = 0.0625000 k( 32) = ( 0.0000000 -1.7518774 0.1304249), wk = 0.0625000 Dense grid: 5731 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 13, 24) NL pseudopotentials 0.01 Mb ( 13, 30) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 90) G-vector shells 0.00 Mb ( 84) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 13, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.01 Mb ( 30, 24) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 32.49976, renormalised to 34.00000 Starting wfc are 33 atomic wfcs total cpu time spent up to now is 4.5 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 27.0 secs total energy = -374.85392368 Ry Harris-Foulkes estimate = -442.58205386 Ry estimated scf accuracy < 78.12093576 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 46.8 secs total energy = -418.54289945 Ry Harris-Foulkes estimate = -461.32180332 Ry estimated scf accuracy < 78.43677329 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 67.9 secs total energy = -417.98943067 Ry Harris-Foulkes estimate = -423.84854370 Ry estimated scf accuracy < 17.31811553 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 84.6 secs total energy = -417.49543429 Ry Harris-Foulkes estimate = -419.03349739 Ry estimated scf accuracy < 2.64015395 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-03, avg # of iterations = 2.5 total cpu time spent up to now is 104.7 secs total energy = -417.25002286 Ry Harris-Foulkes estimate = -418.95554907 Ry estimated scf accuracy < 6.24062274 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-03, avg # of iterations = 2.1 total cpu time spent up to now is 124.7 secs total energy = -418.30394319 Ry Harris-Foulkes estimate = -418.48963403 Ry estimated scf accuracy < 0.75338574 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 1.2 total cpu time spent up to now is 138.4 secs total energy = -418.34176857 Ry Harris-Foulkes estimate = -418.36308897 Ry estimated scf accuracy < 0.11071899 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 1.5 total cpu time spent up to now is 156.6 secs total energy = -418.34851633 Ry Harris-Foulkes estimate = -418.35015185 Ry estimated scf accuracy < 0.00380520 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 3.2 total cpu time spent up to now is 175.8 secs total energy = -418.34587929 Ry Harris-Foulkes estimate = -418.35173890 Ry estimated scf accuracy < 0.03594158 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 2.3 total cpu time spent up to now is 193.9 secs total energy = -418.34941139 Ry Harris-Foulkes estimate = -418.34940827 Ry estimated scf accuracy < 0.00165423 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 208.3 secs total energy = -418.34914970 Ry Harris-Foulkes estimate = -418.34943039 Ry estimated scf accuracy < 0.00203471 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 226.3 secs total energy = -418.34925890 Ry Harris-Foulkes estimate = -418.34926262 Ry estimated scf accuracy < 0.00004183 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 247.3 secs total energy = -418.34925661 Ry Harris-Foulkes estimate = -418.34925969 Ry estimated scf accuracy < 0.00001419 Ry iteration # 14 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-08, avg # of iterations = 1.0 total cpu time spent up to now is 266.1 secs total energy = -418.34925781 Ry Harris-Foulkes estimate = -418.34925786 Ry estimated scf accuracy < 0.00000016 Ry iteration # 15 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-10, avg # of iterations = 2.2 total cpu time spent up to now is 282.3 secs total energy = -418.34925785 Ry Harris-Foulkes estimate = -418.34925786 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 296.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.1304 ( 726 PWs) bands (ev): -158.9930-100.0538 -96.8329 -96.2848 -29.5424 -13.0696 -6.3049 -5.4379 -3.1388 -0.9473 3.9369 4.4143 5.6817 7.4482 9.4558 10.5058 13.2784 13.5481 18.1209 18.9889 19.2685 22.2565 23.6358 25.4973 k = 0.5057-0.2920 0.2174 ( 718 PWs) bands (ev): -158.9708 -99.9920 -96.3998 -95.7464 -29.4060 -12.9230 -6.6942 -4.8009 -3.1622 -0.7040 2.7490 5.7448 6.6077 8.2107 9.3835 11.1182 13.0695 13.9930 15.8077 17.8658 18.7031 19.8585 22.8797 25.0359 k =-1.0114 0.5840-0.0435 ( 723 PWs) bands (ev): -158.9705-100.1329 -96.6912 -95.5090 -29.3001 -12.9519 -7.1005 -4.4766 -3.1378 -0.6327 1.5531 6.5098 7.5029 8.8506 9.4279 11.0281 11.7390 13.3188 15.4267 16.9301 17.8861 20.3642 22.6908 23.3295 k =-0.5057 0.2920 0.0435 ( 724 PWs) bands (ev): -158.9869-100.1447 -96.7714 -95.9777 -29.4249 -13.0296 -6.7617 -4.8634 -3.1725 -0.8977 2.6534 5.6165 6.7346 8.1557 9.1598 10.6361 13.2642 14.0758 15.7717 17.7629 18.4697 19.7680 23.1611 24.8002 k = 0.5057 0.2920 0.3043 ( 726 PWs) bands (ev): -158.9952-100.0077 -96.7960 -96.4019 -28.9072 -13.7021 -7.2536 -5.2378 -3.8679 -0.2975 2.9505 4.7940 6.4321 8.0839 8.8489 11.7977 12.9061 14.6657 15.7092 17.7269 18.5038 21.5278 22.1597 24.4233 k =-1.0114 1.1679 0.0435 ( 721 PWs) bands (ev): -158.9672 -99.7802 -96.3642 -96.0451 -28.6884 -13.6160 -7.3898 -5.0491 -3.8275 0.2861 2.4352 5.7459 6.9029 8.3575 9.1118 11.9167 13.5422 13.7367 15.1416 15.8710 18.8754 20.0392 21.3629 24.4982 k =-0.5057 0.8759 0.1304 ( 721 PWs) bands (ev): -158.9656 -99.7547 -96.4579 -95.9057 -28.7005 -13.5819 -7.4149 -5.5442 -3.8705 0.2532 2.9823 6.5636 7.6008 7.9796 9.5290 11.0223 13.2805 14.3294 15.1421 15.6362 17.3655 19.2143 22.3718 24.0539 k =-1.0114-0.5840-0.2174 ( 719 PWs) bands (ev): -158.9653 -99.3645 -96.7428 -95.8509 -27.9436 -14.2999 -7.8938 -6.1236 -3.9018 1.4354 3.1644 5.3920 6.9362 8.9205 9.7725 10.4953 11.7665 12.6118 16.3869 16.8765 17.9147 20.7127 24.1001 25.1108 k = 0.0000 0.0000 0.3913 ( 726 PWs) bands (ev): -158.9945-100.3640 -96.8464 -96.0032 -29.5425 -13.0210 -6.4223 -5.3048 -3.3356 -0.8045 3.9651 4.4034 5.4364 7.1747 9.8896 11.1516 12.8954 13.3785 17.6655 19.2172 19.2814 22.0091 23.4427 25.3047 k =-1.5172 0.8759 0.1304 ( 715 PWs) bands (ev): -158.9606 -99.8160 -96.0567 -95.8232 -29.3610 -12.8619 -6.6613 -4.7059 -3.1076 -0.5961 2.6595 5.7774 6.5088 8.1740 9.6108 11.5316 13.2913 13.9565 15.7945 17.8440 18.4607 19.8453 22.6619 25.1872 k = 0.5057 0.2920-0.2174 ( 718 PWs) bands (ev): -158.9753 -99.7200 -96.4965 -95.9957 -28.7967 -13.6492 -7.1473 -5.1701 -3.8466 -0.0638 3.0797 4.8894 6.6735 8.3129 8.7912 12.1554 13.0210 14.9047 15.8916 17.1500 18.2352 21.2793 22.8639 25.2211 k =-0.0000 0.5840 0.2174 ( 718 PWs) bands (ev): -158.9737 -99.7040 -96.4362 -96.0551 -28.8435 -13.5437 -7.1698 -5.8195 -3.7948 0.1278 4.1146 5.4350 6.4334 8.2537 8.9530 11.0014 13.3003 15.3637 15.8107 17.9641 18.3171 19.4679 22.7367 24.5908 k =-1.0114-0.5840 0.0435 ( 723 PWs) bands (ev): -158.9755 -99.4011 -96.6789 -96.3585 -28.0375 -14.3362 -8.0211 -6.0641 -3.9532 1.5865 3.0465 5.2199 6.7612 8.7375 9.4624 11.2135 11.7962 12.4286 15.3653 17.0274 17.5061 22.0487 23.5824 25.3097 k =-0.0000-1.1679-0.0435 ( 723 PWs) bands (ev): -158.9731 -99.9680 -96.4808 -95.9354 -28.1348 -14.2927 -8.0602 -6.8860 -3.8129 1.5526 3.6443 6.4021 7.2428 9.1907 10.0281 11.1201 11.9287 12.4139 14.5859 15.6634 17.3924 21.2795 22.9170 23.9772 k =-0.5057-0.2920-0.0435 ( 724 PWs) bands (ev): -158.9892 -99.8318 -96.7669 -96.3470 -28.8831 -13.6356 -7.2383 -5.2281 -3.9012 -0.0540 2.9402 4.8953 6.4227 8.4878 8.6985 11.5254 12.6167 14.9405 15.7631 17.5360 18.3958 21.3316 22.8508 25.3626 k =-0.0000-0.5840 0.0435 ( 724 PWs) bands (ev): -158.9882 -99.9938 -96.6921 -96.2394 -28.8849 -13.6330 -7.2408 -5.8710 -3.8468 0.0340 4.0145 5.2469 6.6649 8.3093 8.3769 10.8042 13.3581 15.2474 15.9936 17.7488 18.1199 19.6333 22.7050 24.2753 k = 0.5057-0.2920-0.3043 ( 726 PWs) bands (ev): -158.9936-100.1136 -96.9334 -96.1241 -29.4089 -13.0017 -6.7885 -4.8644 -3.1651 -0.8230 2.3849 5.4262 6.5552 7.9624 9.3522 10.9237 13.4557 13.9634 15.7445 17.7002 18.2428 19.7007 22.9847 25.1172 k =-0.0000-0.5840 0.3043 ( 726 PWs) bands (ev): -158.9905-100.3530 -96.4854 -96.3043 -28.9056 -13.7328 -7.3047 -5.8468 -3.8111 -0.2052 3.8126 5.1864 6.7398 8.2179 8.4276 11.1808 13.6552 14.7746 16.0321 17.7471 18.3549 19.3105 22.5032 23.8829 k =-1.0114-1.1679-0.0435 ( 721 PWs) bands (ev): -158.9678 -99.7917 -96.3960 -96.0041 -28.7159 -13.5606 -7.4009 -5.0725 -3.8524 0.2648 2.4745 5.7914 6.8399 8.4111 8.9596 12.2983 13.3505 14.0163 14.8176 15.3990 18.6149 20.1884 22.1793 24.3551 k =-0.5057-1.4599 0.0435 ( 721 PWs) bands (ev): -158.9676 -99.8230 -96.3418 -96.0046 -28.7190 -13.5219 -7.5329 -5.4896 -3.8323 0.4008 2.9952 6.4731 7.5016 8.0728 9.4006 11.2966 13.3858 14.1743 14.8869 15.6023 17.5500 19.0872 23.0262 24.6062 k = 1.5172 0.2920 0.0435 ( 721 PWs) bands (ev): -158.9692 -99.7842 -96.4176 -95.9897 -28.0939 -14.2537 -7.8549 -6.7680 -3.8613 1.9232 3.1138 5.4076 7.4561 8.4775 10.0019 11.3687 12.1450 13.7947 14.9578 15.6982 17.6052 21.9075 22.3253 24.0757 k =-0.5057 1.4599-0.0435 ( 721 PWs) bands (ev): -158.9683 -99.8524 -96.3363 -96.0112 -28.0783 -14.2770 -7.8506 -6.7964 -3.8812 1.8408 3.1413 5.4066 7.3620 8.8782 9.9966 11.0848 12.0722 13.5634 14.9805 16.0314 17.6931 21.7985 22.0987 24.6065 k = 1.5172-0.2920-0.0435 ( 721 PWs) bands (ev): -158.9687 -99.7298 -96.4238 -96.0304 -28.7102 -13.5356 -7.5012 -5.5336 -3.9042 0.3735 3.0106 6.4009 7.6876 8.1162 9.0842 11.2394 13.4762 13.9873 15.1200 15.8929 17.8827 19.4298 22.4034 23.6403 k =-0.5057-0.8759-0.1304 ( 721 PWs) bands (ev): -158.9651 -99.8236 -96.4389 -95.8595 -28.0902 -14.3351 -7.8459 -6.7084 -3.8684 1.7141 3.3231 5.3900 7.1026 9.5703 9.8677 10.6503 12.1510 13.3220 14.8956 15.7578 17.6651 22.1579 22.7908 24.2142 k =-0.5057-0.8759 0.1304 ( 721 PWs) bands (ev): -158.9675 -99.6864 -96.5914 -95.8306 -28.1293 -14.3293 -7.8433 -6.7461 -3.9571 1.8408 3.2328 5.3759 7.2068 8.9470 10.0507 11.2586 12.1821 13.6315 14.8623 15.3084 17.6670 22.0874 23.3333 23.8945 k = 1.0114 0.0000 0.1304 ( 721 PWs) bands (ev): -158.9667 -99.6770 -96.5040 -95.9314 -28.7090 -13.6622 -7.4129 -5.0741 -3.9056 0.2421 2.4533 5.7283 6.8949 8.3315 9.5889 11.5532 13.3787 13.6196 15.1400 16.0917 19.0622 20.0583 21.8869 24.7572 k =-0.5057 0.8759-0.1304 ( 721 PWs) bands (ev): -158.9673 -99.6614 -96.5466 -95.9131 -28.7147 -13.5847 -7.4174 -5.5024 -3.8846 0.1869 2.9715 6.4946 7.6872 8.1597 9.0457 11.1171 13.2468 14.1969 15.3442 16.0200 17.7602 19.4872 22.1344 23.0197 k = 1.0114 0.0000-0.1304 ( 721 PWs) bands (ev): -158.9653 -99.6595 -96.6004 -95.8850 -28.7103 -13.6046 -7.3671 -5.0045 -3.8803 0.1724 2.4816 5.7842 6.8411 8.3439 9.4524 11.8295 13.2902 13.6302 14.7793 15.8235 18.7011 20.0935 22.6489 24.7312 k =-1.0114 0.5840 0.2174 ( 719 PWs) bands (ev): -158.9564-100.2387 -96.4871 -95.0491 -29.3197 -12.9436 -7.0154 -4.4322 -3.2085 -0.6758 1.7394 6.7266 7.7604 8.9585 9.7484 10.6210 11.4397 13.7432 15.3179 17.1482 17.7753 20.6919 22.7669 23.9854 k = 0.0000 1.1679-0.2174 ( 719 PWs) bands (ev): -158.9648 -99.6759 -96.4537 -95.7795 -28.0553 -14.2304 -7.9988 -6.8407 -3.7884 1.6515 3.8276 6.6570 7.4757 8.6718 9.8307 10.5486 12.3884 13.0108 14.2378 16.5416 17.6115 20.5266 22.6469 24.2687 k =-1.5172-0.8759-0.1304 ( 715 PWs) bands (ev): -158.9615 -99.7573 -96.2999 -95.6915 -28.8082 -13.6152 -7.1094 -5.1028 -3.7296 -0.1415 3.1328 5.0975 6.6758 8.0941 8.9238 12.5390 13.4611 14.4900 15.9141 17.4249 18.3419 21.4369 22.0554 24.6837 k = 0.0000-1.7519 0.1304 ( 715 PWs) bands (ev): -158.9637 -99.6152 -96.2520 -95.8800 -28.8315 -13.5054 -7.1700 -5.7621 -3.7231 0.1876 4.1269 5.3492 6.4913 8.3014 8.8797 11.5117 13.7306 14.9714 15.9032 17.9979 18.8545 19.1378 22.3956 24.1936 the Fermi energy is 13.3957 ev ! total energy = -418.34925785 Ry Harris-Foulkes estimate = -418.34925785 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -504.96876045 Ry hartree contribution = 250.39478272 Ry xc contribution = -47.47874509 Ry ewald contribution = -116.29671981 Ry smearing contrib. (-TS) = 0.00018478 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -3.89994837 -3.93533959 -2.56341437 atom 2 type 2 force = 0.00119852 -0.01187765 0.01494438 atom 3 type 3 force = 2.70195067 2.46674366 4.54202708 atom 4 type 3 force = 1.19679918 1.48047357 -1.99355710 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P=******** -0.10895788 0.02694911 0.01076572 -16028.25 3964.35 1583.69 0.02694911 -0.10037344 0.00874092 3964.35 -14765.44 1285.83 0.01076572 0.00874092 -0.10707990 1583.69 1285.83 -15751.99 Writing output data file delacubo2.save init_run : 2.21s CPU 2.53s WALL ( 1 calls) electrons : 284.85s CPU 291.61s WALL ( 1 calls) forces : 0.38s CPU 0.38s WALL ( 1 calls) stress : 0.70s CPU 0.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.51s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 259.58s CPU 263.16s WALL ( 16 calls) sum_band : 24.80s CPU 26.66s WALL ( 16 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 17 calls) mix_rho : 0.11s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 1120 calls) cegterg : 259.51s CPU 262.67s WALL ( 512 calls) Called by *egterg: h_psi : 239.80s CPU 242.67s WALL ( 1735 calls) g_psi : 0.01s CPU 0.01s WALL ( 1191 calls) cdiaghg : 7.79s CPU 7.85s WALL ( 1703 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.08s WALL ( 1735 calls) General routines calbec : 7.37s CPU 7.44s WALL ( 1799 calls) fft : 0.11s CPU 0.14s WALL ( 72 calls) fftw : 257.80s CPU 262.27s WALL ( 74766 calls) davcio : 0.01s CPU 0.57s WALL ( 1632 calls) Parallel routines fft_scatter : 253.83s CPU 257.61s WALL ( 74838 calls) PWSCF : 4m49.71s CPU 4m58.00s WALL This run was terminated on: 20: 5:15 6May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=