Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:59:26 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 Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 43 12 2612 1263 190 Max 71 44 13 2615 1280 195 Sum 2527 1555 433 94107 45675 6887 bravais-lattice index = 14 lattice parameter (alat) = 10.6150 a.u. unit-cell volume = 956.1272 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.614969 celldm(2)= 1.000000 celldm(3)= 0.923058 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.923058 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.083356 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4615289 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4615289 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4615289 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4615289 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4615289 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4615289 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2166712), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4333423), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2166712), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4333423), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2166712), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4333423), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2166712), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4333423), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2166712), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4333423), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 94107 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 45675 G-vectors FFT dimensions: ( 48, 48, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 322, 44) NL pseudopotentials 0.30 Mb ( 161, 124) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2614) G-vector shells 0.01 Mb ( 1226) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 322, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 35.98701, renormalised to 36.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 4.0 Mb 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 total cpu time spent up to now is 4.4 secs total energy = -123.69649043 Ry Harris-Foulkes estimate = -124.17328517 Ry estimated scf accuracy < 0.63784294 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 5.0 total cpu time spent up to now is 7.9 secs total energy = -123.66524361 Ry Harris-Foulkes estimate = -124.44114694 Ry estimated scf accuracy < 1.96036024 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 4.6 total cpu time spent up to now is 10.6 secs total energy = -124.04842924 Ry Harris-Foulkes estimate = -124.05653121 Ry estimated scf accuracy < 0.02192811 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-05, avg # of iterations = 4.1 total cpu time spent up to now is 14.4 secs total energy = -124.05658374 Ry Harris-Foulkes estimate = -124.05713704 Ry estimated scf accuracy < 0.00141433 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-06, avg # of iterations = 5.9 total cpu time spent up to now is 17.6 secs total energy = -124.05731950 Ry Harris-Foulkes estimate = -124.05736960 Ry estimated scf accuracy < 0.00009545 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 5.3 total cpu time spent up to now is 20.8 secs total energy = -124.05738186 Ry Harris-Foulkes estimate = -124.05739438 Ry estimated scf accuracy < 0.00002269 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-08, avg # of iterations = 4.5 total cpu time spent up to now is 23.4 secs total energy = -124.05739049 Ry Harris-Foulkes estimate = -124.05739119 Ry estimated scf accuracy < 0.00000172 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-09, avg # of iterations = 5.4 total cpu time spent up to now is 26.9 secs total energy = -124.05739196 Ry Harris-Foulkes estimate = -124.05739206 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 5.1 total cpu time spent up to now is 29.5 secs total energy = -124.05739201 Ry Harris-Foulkes estimate = -124.05739204 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 4.7 total cpu time spent up to now is 32.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5693 PWs) bands (ev): -11.2673 -11.2673 -10.8684 -10.8684 2.3267 2.3267 2.6775 2.6775 2.6798 2.6798 2.9492 2.9492 2.9730 2.9730 3.2381 3.2381 4.7335 4.7335 7.6020 7.6020 7.9463 7.9463 8.0048 8.0048 8.0198 8.0198 8.0633 8.0633 8.4056 8.4056 8.4399 8.4399 9.4321 9.4321 10.0338 10.0338 10.1073 10.1073 10.1789 10.1789 10.2852 10.2853 10.3141 10.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4022 0.4022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2167 ( 5704 PWs) bands (ev): -11.2313 -11.2221 -10.9089 -10.8989 2.3375 2.3470 2.3696 2.3840 2.5353 2.5433 3.0268 3.0272 3.0553 3.0577 3.2818 3.3145 5.1765 5.1806 7.6275 7.6564 7.9060 7.9639 8.1290 8.1338 8.1461 8.1480 8.3047 8.3071 8.3315 8.3653 8.6781 8.7189 9.2841 9.2890 9.7136 9.7401 9.8168 9.8194 9.8610 9.8761 9.9899 9.9909 10.2929 10.3503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4333 ( 5668 PWs) bands (ev): -11.1305 -11.1152 -11.0074 -10.9917 2.1575 2.1692 2.2294 2.2353 2.5118 2.5346 2.7470 2.7676 3.2827 3.3015 3.3897 3.4189 6.1843 6.1854 7.2529 7.2574 8.0931 8.1332 8.2639 8.2802 8.3101 8.3250 8.3474 8.3744 8.8857 8.9435 9.0462 9.0923 9.2198 9.2222 9.4396 9.4735 9.5050 9.5229 9.5272 9.5329 9.5809 9.5813 9.6778 9.7274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2804 0.0311 0.0032 0.0008 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5681 PWs) bands (ev): -11.2326 -11.2277 -10.9021 -10.8969 2.3771 2.3802 2.4412 2.4520 2.5399 2.5523 3.0303 3.0418 3.0661 3.0813 3.2365 3.2465 5.1520 5.1525 7.5244 7.5268 7.6773 7.6820 7.9302 7.9373 8.0037 8.0114 8.0394 8.0544 8.2654 8.2665 8.3360 8.3450 9.1394 9.1460 9.5692 9.5798 10.2230 10.2527 10.3597 10.3778 10.4015 10.4066 10.6306 10.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2167 ( 5707 PWs) bands (ev): -11.2015 -11.1928 -10.9344 -10.9251 2.2109 2.2196 2.4422 2.4542 2.6891 2.7038 2.8575 2.8655 3.0942 3.1105 3.2731 3.2979 5.5023 5.5036 7.4830 7.4961 7.6983 7.7038 7.9534 7.9690 7.9829 7.9964 8.3571 8.3880 8.4369 8.4523 8.6079 8.6247 8.8863 8.8937 9.5230 9.5427 9.9096 9.9390 10.0128 10.0421 10.1509 10.1846 10.4468 10.4904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4333 ( 5705 PWs) bands (ev): -11.1187 -11.1058 -11.0167 -11.0035 2.1716 2.1764 2.3517 2.3593 2.5851 2.6064 2.8127 2.8327 3.1714 3.1824 3.3189 3.3338 6.3649 6.3667 7.3151 7.3213 7.5660 7.5778 7.6702 7.6820 8.4926 8.4981 8.8127 8.8187 8.8638 8.8766 8.9323 8.9451 9.0792 9.0829 9.2847 9.3107 9.4340 9.4472 9.4840 9.4961 9.7577 9.7988 9.9380 9.9643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.3702 0.1820 0.0147 0.0061 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5708 PWs) bands (ev): -11.1493 -11.1435 -10.9765 -10.9704 2.2082 2.2126 2.2377 2.2385 2.6105 2.6137 3.0679 3.0754 3.1599 3.1705 3.2854 3.2914 6.0930 6.0952 7.0487 7.0508 7.2341 7.2385 7.7609 7.7638 7.9011 7.9126 8.0219 8.0244 8.0516 8.0528 8.4825 8.5015 8.7312 8.7426 9.0932 9.1091 10.0997 10.1040 10.3982 10.4047 10.5368 10.5436 10.7817 10.7897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2167 ( 5698 PWs) bands (ev): -11.1336 -11.1272 -10.9937 -10.9872 2.1913 2.1956 2.3935 2.3954 2.6783 2.6926 2.8870 2.9023 3.1649 3.1783 3.2246 3.2378 6.2784 6.2795 7.0305 7.0345 7.3428 7.3462 7.8418 7.8507 7.9468 7.9561 8.1964 8.2073 8.3464 8.3546 8.4557 8.4730 8.5577 8.5587 9.1722 9.1811 9.8636 9.8884 10.3088 10.3285 10.4168 10.4221 10.5967 10.6188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4333 ( 5727 PWs) bands (ev): -11.0916 -11.0844 -11.0382 -11.0308 2.3319 2.3336 2.5264 2.5318 2.6889 2.6947 2.8517 2.8541 2.9826 2.9977 3.1541 3.1592 6.7725 6.7759 7.1148 7.1191 7.3756 7.3832 7.5193 7.5276 8.1517 8.1546 8.4261 8.4366 8.6247 8.6267 8.6321 8.6401 8.8538 8.8679 9.2810 9.2965 9.4014 9.4038 9.8179 9.8499 10.3720 10.4016 10.5526 10.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.8651 0.8438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5704 PWs) bands (ev): -11.1707 -11.1636 -10.9582 -10.9508 2.1987 2.2033 2.3885 2.3949 2.4846 2.4847 3.0720 3.0820 3.1676 3.1827 3.2759 3.2854 5.8102 5.8116 7.2845 7.2880 7.3795 7.3820 7.8164 7.8326 7.8641 7.8795 7.8841 7.8922 8.0614 8.0677 8.5034 8.5366 8.7969 8.8061 9.2048 9.2200 10.2630 10.2945 10.3288 10.3556 10.4332 10.4931 10.7367 10.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2167 ( 5720 PWs) bands (ev): -11.1509 -11.1432 -10.9790 -10.9710 2.1604 2.1657 2.4905 2.4965 2.6297 2.6384 2.8649 2.8805 3.1438 3.1580 3.2547 3.2698 6.0448 6.0458 7.1636 7.1658 7.5886 7.5959 7.8738 7.8809 7.9049 7.9127 7.9687 7.9773 8.2848 8.2899 8.5218 8.5420 8.8437 8.8532 9.2277 9.2442 9.9046 9.9127 10.0851 10.1192 10.4535 10.4814 10.6793 10.7051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4333 ( 5730 PWs) bands (ev): -11.0985 -11.0897 -11.0328 -11.0240 2.2720 2.2737 2.5155 2.5260 2.6656 2.6811 2.8633 2.8745 2.9901 3.0029 3.1945 3.2007 6.6628 6.6662 7.1870 7.1917 7.4271 7.4333 7.4809 7.4910 8.2798 8.2807 8.3803 8.3833 8.6245 8.6327 8.7586 8.7616 9.0683 9.0771 9.1468 9.1749 9.4248 9.4328 9.7876 9.8211 10.2048 10.2305 10.3512 10.3927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5352 0.3909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5730 PWs) bands (ev): -11.1006 -11.0962 -11.0207 -11.0162 2.0920 2.0936 2.3071 2.3098 2.4943 2.5007 3.1297 3.1430 3.1806 3.1845 3.3415 3.3453 6.6042 6.6065 6.8035 6.8073 7.1585 7.1590 7.7070 7.7113 7.7605 7.7613 7.7931 7.7951 7.9272 7.9433 8.6114 8.6527 8.6787 8.6910 9.0443 9.0533 10.1612 10.1696 10.2899 10.3421 10.4252 10.4825 11.0621 11.0785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2167 ( 5701 PWs) bands (ev): -11.0941 -11.0901 -11.0290 -11.0249 2.1927 2.1944 2.3790 2.3828 2.5769 2.5880 2.9760 2.9944 3.1756 3.1866 3.2357 3.2381 6.6662 6.6735 6.8094 6.8138 7.4142 7.4192 7.7618 7.7655 7.8502 7.8583 7.8741 7.8850 8.0922 8.0983 8.4266 8.4453 8.8663 8.8753 9.1139 9.1262 9.7754 9.7862 10.1685 10.1937 10.3663 10.4167 11.0953 11.1353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4333 ( 5715 PWs) bands (ev): -11.0757 -11.0721 -11.0505 -11.0469 2.4435 2.4454 2.5660 2.5718 2.7276 2.7362 2.8129 2.8211 2.9231 2.9347 3.0698 3.0737 6.8693 6.8737 7.1076 7.1126 7.3206 7.3238 7.4819 7.4885 8.1081 8.1117 8.2898 8.2916 8.5161 8.5163 8.6002 8.6005 8.9242 8.9324 8.9431 8.9621 9.4243 9.4530 9.9795 10.0286 10.3791 10.4057 10.7873 10.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5450 0.1265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4267 ev ! total energy = -124.05739205 Ry Harris-Foulkes estimate = -124.05739206 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.13131535 Ry hartree contribution = 30.47578744 Ry xc contribution = -54.04220521 Ry ewald contribution = -89.35920226 Ry smearing contrib. (-TS) = -0.00045668 Ry convergence has been achieved in 10 iterations Writing output data file Zr3O.save init_run : 3.74s CPU 1.99s WALL ( 1 calls) electrons : 57.32s CPU 30.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.22s CPU 1.67s WALL ( 1 calls) potinit : 0.24s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 51.97s CPU 27.16s WALL ( 10 calls) sum_band : 4.73s CPU 2.51s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 11 calls) v_h : 0.06s CPU 0.03s WALL ( 11 calls) v_xc : 0.12s CPU 0.06s WALL ( 11 calls) newd : 0.33s CPU 0.20s WALL ( 11 calls) mix_rho : 0.08s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.05s WALL ( 315 calls) cegterg : 51.10s CPU 26.69s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.05s WALL ( 150 calls) addusdens : 0.16s CPU 0.10s WALL ( 10 calls) Called by *egterg: h_psi : 32.72s CPU 17.31s WALL ( 865 calls) s_psi : 0.94s CPU 0.48s WALL ( 865 calls) g_psi : 0.07s CPU 0.03s WALL ( 700 calls) cdiaghg : 14.71s CPU 7.50s WALL ( 850 calls) cegterg:over : 1.96s CPU 1.00s WALL ( 700 calls) cegterg:upda : 1.63s CPU 0.87s WALL ( 700 calls) cegterg:last : 0.69s CPU 0.35s WALL ( 186 calls) cdiaghg:chol : 0.94s CPU 0.43s WALL ( 850 calls) cdiaghg:inve : 0.37s CPU 0.22s WALL ( 850 calls) cdiaghg:para : 0.79s CPU 0.41s WALL ( 1700 calls) Called by h_psi: h_psi:vloc : 29.15s CPU 15.46s WALL ( 865 calls) h_psi:vnl : 3.46s CPU 1.81s WALL ( 865 calls) add_vuspsi : 1.78s CPU 0.87s WALL ( 865 calls) General routines calbec : 2.08s CPU 1.14s WALL ( 1015 calls) fft : 0.18s CPU 0.10s WALL ( 325 calls) ffts : 0.08s CPU 0.04s WALL ( 84 calls) fftw : 30.58s CPU 16.20s WALL ( 110268 calls) interpolate : 0.12s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 15.65s CPU 8.27s WALL ( 110677 calls) PWSCF : 1m 2.56s CPU 0m33.78s WALL This run was terminated on: 5: 0: 0 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=