Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:39 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 91 24 8378 6144 836 Max 113 92 25 8384 6179 839 Sum 8083 6591 1743 603427 443849 60259 bravais-lattice index = 14 lattice parameter (alat) = 21.7318 a.u. unit-cell volume = 8054.3018 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 21.731849 celldm(2)= 0.797391 celldm(3)= 1.040870 celldm(4)= 0.325568 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.797391 0.000000 ) a(3) = ( 0.000000 0.338874 0.984162 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.254089 -0.431818 ) b(3) = ( 0.000000 0.000000 1.016093 ) PseudoPot. # 1 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Os 16.00 190.23000 Os( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.1694370 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4920808 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.1694370 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4920808 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3386978), wk = 0.0740741 k( 3) = ( 0.0000000 0.4180298 -0.1439392), wk = 0.0740741 k( 4) = ( 0.0000000 0.4180298 0.1947586), wk = 0.0740741 k( 5) = ( 0.0000000 0.4180298 -0.4826370), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3386978), wk = 0.1481481 k( 8) = ( 0.3333333 0.4180298 -0.1439392), wk = 0.1481481 k( 9) = ( 0.3333333 0.4180298 0.1947586), wk = 0.1481481 k( 10) = ( 0.3333333 0.4180298 -0.4826370), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 603427 G-vectors FFT dimensions: ( 120, 96, 120) Smooth grid: 443849 G-vectors FFT dimensions: ( 108, 81, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.65 Mb ( 1552, 154) NL pseudopotentials 3.22 Mb ( 776, 272) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.06 Mb ( 8384) G-vector shells 0.06 Mb ( 8158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.59 Mb ( 1552, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.28 Mb ( 272, 2, 154) Arrays for rho mixing 2.81 Mb ( 23040, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.99797, renormalised to 128.00000 negative rho (up, down): 5.268E-07 0.000E+00 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 87.0 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 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 = 1.56E-04, avg # of iterations = 3.0 negative rho (up, down): 2.256E-07 0.000E+00 total cpu time spent up to now is 42.4 secs total energy = -1593.18634208 Ry Harris-Foulkes estimate = -1593.35010430 Ry estimated scf accuracy < 0.25752955 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 5.0 total cpu time spent up to now is 66.3 secs total energy = -1593.17439883 Ry Harris-Foulkes estimate = -1593.45469981 Ry estimated scf accuracy < 0.75010761 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 5.0 total cpu time spent up to now is 90.0 secs total energy = -1593.14789446 Ry Harris-Foulkes estimate = -1593.65400516 Ry estimated scf accuracy < 20.58051639 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 107.5 secs total energy = -1593.29013485 Ry Harris-Foulkes estimate = -1593.29416696 Ry estimated scf accuracy < 0.01721992 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 5.2 total cpu time spent up to now is 132.8 secs total energy = -1593.30001954 Ry Harris-Foulkes estimate = -1593.31023423 Ry estimated scf accuracy < 0.06685516 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 148.8 secs total energy = -1593.30123923 Ry Harris-Foulkes estimate = -1593.30448794 Ry estimated scf accuracy < 0.10328677 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 164.6 secs total energy = -1593.30235449 Ry Harris-Foulkes estimate = -1593.30326353 Ry estimated scf accuracy < 0.01385946 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 180.6 secs total energy = -1593.30234011 Ry Harris-Foulkes estimate = -1593.30280347 Ry estimated scf accuracy < 0.01158565 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 196.6 secs total energy = -1593.30242614 Ry Harris-Foulkes estimate = -1593.30252240 Ry estimated scf accuracy < 0.00103206 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 5.0 total cpu time spent up to now is 217.3 secs total energy = -1593.30276496 Ry Harris-Foulkes estimate = -1593.30285176 Ry estimated scf accuracy < 0.00141335 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 233.2 secs total energy = -1593.30278316 Ry Harris-Foulkes estimate = -1593.30281198 Ry estimated scf accuracy < 0.00020560 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 249.2 secs total energy = -1593.30277651 Ry Harris-Foulkes estimate = -1593.30279621 Ry estimated scf accuracy < 0.00028316 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 265.1 secs total energy = -1593.30277550 Ry Harris-Foulkes estimate = -1593.30278508 Ry estimated scf accuracy < 0.00013680 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 1.8 total cpu time spent up to now is 281.6 secs total energy = -1593.30277724 Ry Harris-Foulkes estimate = -1593.30278010 Ry estimated scf accuracy < 0.00001980 Ry iteration # 15 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 6.0 total cpu time spent up to now is 302.0 secs total energy = -1593.30278853 Ry Harris-Foulkes estimate = -1593.30278902 Ry estimated scf accuracy < 0.00002093 Ry iteration # 16 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 318.0 secs total energy = -1593.30278629 Ry Harris-Foulkes estimate = -1593.30278907 Ry estimated scf accuracy < 0.00001192 Ry iteration # 17 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-09, avg # of iterations = 1.0 total cpu time spent up to now is 333.9 secs total energy = -1593.30278660 Ry Harris-Foulkes estimate = -1593.30278692 Ry estimated scf accuracy < 0.00000364 Ry iteration # 18 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 5.0 total cpu time spent up to now is 353.1 secs total energy = -1593.30278694 Ry Harris-Foulkes estimate = -1593.30278710 Ry estimated scf accuracy < 0.00000140 Ry iteration # 19 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.5 total cpu time spent up to now is 369.3 secs total energy = -1593.30278699 Ry Harris-Foulkes estimate = -1593.30278702 Ry estimated scf accuracy < 0.00000026 Ry iteration # 20 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 5.8 total cpu time spent up to now is 389.3 secs total energy = -1593.30278703 Ry Harris-Foulkes estimate = -1593.30278705 Ry estimated scf accuracy < 0.00000014 Ry iteration # 21 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 405.2 secs total energy = -1593.30278704 Ry Harris-Foulkes estimate = -1593.30278704 Ry estimated scf accuracy < 0.00000006 Ry iteration # 22 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-11, avg # of iterations = 1.0 total cpu time spent up to now is 421.2 secs total energy = -1593.30278704 Ry Harris-Foulkes estimate = -1593.30278704 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 5.0 total cpu time spent up to now is 440.4 secs total energy = -1593.30278704 Ry Harris-Foulkes estimate = -1593.30278704 Ry estimated scf accuracy < 0.00000027 Ry iteration # 24 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 1.4 total cpu time spent up to now is 456.5 secs total energy = -1593.30278704 Ry Harris-Foulkes estimate = -1593.30278704 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-12, avg # of iterations = 2.6 total cpu time spent up to now is 473.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 55489 PWs) bands (ev): -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3698 -87.3698 -87.3698 -87.3698 -87.3697 -87.3697 -87.3697 -87.3697 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -3.8279 -3.8279 -3.7341 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9998 0.9998 0.9997 0.9997 0.9997 0.9997 0.9994 0.9994 0.9509 0.9509 0.8183 0.8183 0.6027 0.6027 0.5209 0.5209 0.5007 0.5007 0.1619 0.1619 0.1451 0.1451 0.0937 0.0937 0.0078 0.0078 0.0051 0.0051 0.0043 0.0043 0.0042 0.0042 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 0.3387 ( 55515 PWs) bands (ev): -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3698 -87.3698 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -55.7724 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9998 0.9997 0.9997 0.9996 0.9996 0.8614 0.8614 0.7569 0.7569 0.7033 0.7033 0.5688 0.5688 0.4173 0.4173 0.3088 0.3088 0.2819 0.2819 0.1372 0.1372 0.0069 0.0069 0.0054 0.0054 0.0041 0.0041 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4180 0.1948 ( 55452 PWs) bands (ev): -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -3.7481 -3.7481 -3.7190 -3.7190 -3.6924 -3.6924 -3.6825 -3.6825 -3.2954 -3.2954 -3.2952 -3.2952 -3.2936 -3.2936 -3.2935 -3.2935 -3.2567 -3.2567 -3.2564 -3.2564 -3.2558 -3.2558 -3.2555 -3.2555 -3.2351 -3.2351 -3.2334 -3.2334 -3.2309 -3.2309 -3.2295 -3.2295 -3.1325 -3.1325 -3.0952 -3.0952 -3.0571 -3.0571 -3.0371 -3.0371 -2.4932 -2.4932 -2.4868 -2.4868 -2.4455 -2.4455 -2.4358 -2.4358 -2.3662 -2.3662 -2.3627 -2.3627 -2.3613 -2.3613 -2.3569 -2.3569 -2.2744 -2.2744 -2.2659 -2.2659 -2.2565 -2.2565 -2.2501 -2.2501 -2.2437 -2.2437 -2.2376 -2.2376 -2.2339 -2.2339 -2.2277 -2.2277 -2.1792 -2.1792 -2.1764 -2.1764 -2.1752 -2.1752 -2.1735 -2.1735 -2.0928 -2.0928 -2.0920 -2.0920 -2.0864 -2.0864 -2.0840 -2.0840 -2.0055 -2.0055 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9998 0.9998 0.9998 0.9997 0.9997 0.8715 0.8715 0.7844 0.7844 0.6457 0.6457 0.5327 0.5327 0.4163 0.4163 0.3127 0.3127 0.2569 0.2569 0.1801 0.1801 0.0062 0.0062 0.0050 0.0050 0.0046 0.0046 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4180-0.4826 ( 55456 PWs) bands (ev): -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3753 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -87.3697 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7724 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -55.7665 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.6040 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5987 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5678 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -43.5574 -3.7303 -3.7303 -3.7198 -3.7198 -3.6980 -3.6980 -3.6919 -3.6919 -3.2966 -3.2966 -3.2949 -3.2949 -3.2933 -3.2933 -3.2928 -3.2928 -3.2576 -3.2576 -3.2564 -3.2564 -3.2555 -3.2555 -3.2550 -3.2550 -3.2345 -3.2345 -3.2337 -3.2337 -3.2311 -3.2311 -3.2301 -3.2301 -3.1128 -3.1128 -3.1016 -3.1016 -3.0611 -3.0611 -3.0522 -3.0522 -2.5540 -2.5540 -2.4789 -2.4789 -2.4277 -2.4277 -2.4047 -2.4047 -2.3657 -2.3657 -2.3643 -2.3643 -2.3578 -2.3578 -2.3533 -2.3533 -2.2701 -2.2701 -2.2676 -2.2676 -2.2580 -2.2580 -2.2519 -2.2519 -2.2446 -2.2446 -2.2386 -2.2386 -2.2342 -2.2342 -2.2261 -2.2261 -2.1793 -2.1793 -2.1766 -2.1766 -2.1747 -2.1747 -2.1736 -2.1736 -2.0926 -2.0926 -2.0910 -2.0910 -2.0871 -2.0871 -2.0846 -2.0846 -2.0225 -2.0225 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9998 0.9997 0.9997 0.9996 0.9996 0.8318 0.8318 0.8042 0.8042 0.6706 0.6706 0.5644 0.5644 0.4323 0.4323 0.3274 0.3274 0.2611 0.2611 0.1632 0.1632 0.0062 0.0062 0.0051 0.0051 0.0045 0.0045 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.2483 ev ! total energy = -1593.30278704 Ry Harris-Foulkes estimate = -1593.30278704 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1410.88544854 Ry hartree contribution = 670.93023921 Ry xc contribution = -300.68705118 Ry ewald contribution = -552.65153551 Ry smearing contrib. (-TS) = -0.00899102 Ry convergence has been achieved in 25 iterations Writing output data file Os.save init_run : 6.33s CPU 6.57s WALL ( 1 calls) electrons : 450.65s CPU 465.17s WALL ( 1 calls) Called by init_run: wfcinit : 5.53s CPU 5.63s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 372.92s CPU 383.18s WALL ( 26 calls) sum_band : 71.27s CPU 73.41s WALL ( 26 calls) v_of_rho : 0.58s CPU 0.62s WALL ( 26 calls) v_h : 0.06s CPU 0.06s WALL ( 26 calls) v_xc : 0.52s CPU 0.57s WALL ( 26 calls) newd : 4.89s CPU 6.92s WALL ( 26 calls) mix_rho : 0.69s CPU 0.71s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.14s CPU 1.21s WALL ( 530 calls) cegterg : 353.65s CPU 363.60s WALL ( 260 calls) Called by sum_band: sum_band:bec : 2.58s CPU 2.59s WALL ( 260 calls) addusdens : 3.58s CPU 5.23s WALL ( 26 calls) Called by *egterg: h_psi : 259.57s CPU 261.50s WALL ( 953 calls) s_psi : 15.18s CPU 15.19s WALL ( 953 calls) g_psi : 0.62s CPU 0.64s WALL ( 683 calls) cdiaghg : 29.31s CPU 29.44s WALL ( 933 calls) cegterg:over : 16.81s CPU 16.78s WALL ( 683 calls) cegterg:upda : 15.92s CPU 15.83s WALL ( 683 calls) cegterg:last : 9.48s CPU 9.49s WALL ( 260 calls) cdiaghg:chol : 1.29s CPU 1.36s WALL ( 933 calls) cdiaghg:inve : 1.06s CPU 1.06s WALL ( 933 calls) cdiaghg:para : 2.19s CPU 2.10s WALL ( 1866 calls) Called by h_psi: h_psi:vloc : 230.64s CPU 232.57s WALL ( 953 calls) h_psi:vnl : 27.52s CPU 27.54s WALL ( 953 calls) add_vuspsi : 13.46s CPU 13.50s WALL ( 953 calls) General routines calbec : 20.20s CPU 20.16s WALL ( 1213 calls) fft : 1.91s CPU 2.02s WALL ( 800 calls) ffts : 0.29s CPU 0.30s WALL ( 208 calls) fftw : 271.78s CPU 273.73s WALL ( 435404 calls) interpolate : 0.70s CPU 0.73s WALL ( 208 calls) Parallel routines fft_scatter : 129.59s CPU 131.14s WALL ( 436412 calls) PWSCF : 7m50.73s CPU 8m 9.05s WALL This run was terminated on: 8:41:48 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=