Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:22: 8 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 24 24 6 3544 3480 488 Max 25 25 7 3573 3503 521 Sum 1777 1759 475 256093 251189 36107 bravais-lattice index = 14 lattice parameter (alat) = 8.9006 a.u. unit-cell volume = 2598.1647 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 80.0000 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)= 8.900609 celldm(2)= 1.000000 celldm(3)= 4.254777 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 4.254777 ) 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 0.235030 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 PseudoPot. # 4 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 Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0783433), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0783433), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0783433), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0783433), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0783433), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.0783433), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.0783433), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 256093 G-vectors FFT dimensions: ( 54, 54, 225) Smooth grid: 251189 G-vectors FFT dimensions: ( 54, 54, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.22 Mb ( 922, 158) NL pseudopotentials 3.10 Mb ( 461, 440) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3550) G-vector shells 0.01 Mb ( 1759) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.89 Mb ( 922, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.12 Mb ( 440, 2, 158) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 131.92742, renormalised to 132.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 90.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 32.7 secs total energy = -1213.54558226 Ry Harris-Foulkes estimate = -1215.77140650 Ry estimated scf accuracy < 2.76569117 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 4.8 total cpu time spent up to now is 57.1 secs total energy = -1208.63819705 Ry Harris-Foulkes estimate = -1222.39110367 Ry estimated scf accuracy < 71.76147028 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 5.0 total cpu time spent up to now is 82.8 secs total energy = -1214.66362448 Ry Harris-Foulkes estimate = -1215.61483289 Ry estimated scf accuracy < 5.56801960 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 4.1 total cpu time spent up to now is 100.8 secs total energy = -1214.33405137 Ry Harris-Foulkes estimate = -1216.74684128 Ry estimated scf accuracy < 84.47659323 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 2.8 total cpu time spent up to now is 116.5 secs total energy = -1215.01720311 Ry Harris-Foulkes estimate = -1215.55105747 Ry estimated scf accuracy < 12.95333259 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 1.9 total cpu time spent up to now is 130.8 secs total energy = -1215.21118996 Ry Harris-Foulkes estimate = -1215.25239349 Ry estimated scf accuracy < 0.75305117 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 4.9 total cpu time spent up to now is 147.1 secs total energy = -1215.21995352 Ry Harris-Foulkes estimate = -1215.24494415 Ry estimated scf accuracy < 0.15410930 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 5.3 total cpu time spent up to now is 165.3 secs total energy = -1215.23184165 Ry Harris-Foulkes estimate = -1215.23948429 Ry estimated scf accuracy < 0.07436462 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 1.2 total cpu time spent up to now is 179.0 secs total energy = -1215.23442096 Ry Harris-Foulkes estimate = -1215.23704559 Ry estimated scf accuracy < 0.10712098 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 1.0 total cpu time spent up to now is 192.4 secs total energy = -1215.23614490 Ry Harris-Foulkes estimate = -1215.23640097 Ry estimated scf accuracy < 0.00400014 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 8.0 total cpu time spent up to now is 216.4 secs total energy = -1215.23654808 Ry Harris-Foulkes estimate = -1215.23669834 Ry estimated scf accuracy < 0.00066453 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-07, avg # of iterations = 1.8 total cpu time spent up to now is 230.6 secs total energy = -1215.23658904 Ry Harris-Foulkes estimate = -1215.23661185 Ry estimated scf accuracy < 0.00061823 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-07, avg # of iterations = 3.0 total cpu time spent up to now is 246.0 secs total energy = -1215.23661820 Ry Harris-Foulkes estimate = -1215.23663774 Ry estimated scf accuracy < 0.00016615 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 259.5 secs total energy = -1215.23661955 Ry Harris-Foulkes estimate = -1215.23662573 Ry estimated scf accuracy < 0.00002708 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 3.1 total cpu time spent up to now is 275.8 secs total energy = -1215.23662478 Ry Harris-Foulkes estimate = -1215.23662556 Ry estimated scf accuracy < 0.00000218 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 3.8 total cpu time spent up to now is 295.1 secs total energy = -1215.23662535 Ry Harris-Foulkes estimate = -1215.23662539 Ry estimated scf accuracy < 0.00000029 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 2.2 total cpu time spent up to now is 311.0 secs total energy = -1215.23662535 Ry Harris-Foulkes estimate = -1215.23662540 Ry estimated scf accuracy < 0.00000083 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 2.1 total cpu time spent up to now is 326.5 secs total energy = -1215.23662534 Ry Harris-Foulkes estimate = -1215.23662542 Ry estimated scf accuracy < 0.00000050 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 341.3 secs total energy = -1215.23662538 Ry Harris-Foulkes estimate = -1215.23662539 Ry estimated scf accuracy < 0.00000040 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 355.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 31403 PWs) bands (ev): -70.2803 -70.2803 -70.2783 -70.2783 -70.2766 -70.2766 -70.2754 -70.2754 -40.0791 -40.0791 -40.0791 -40.0791 -40.0783 -40.0783 -40.0782 -40.0782 -38.9420 -38.9420 -38.9419 -38.9419 -38.9408 -38.9408 -38.9407 -38.9407 -38.7583 -38.7583 -38.7582 -38.7582 -38.7581 -38.7581 -38.7580 -38.7580 -19.6654 -19.6654 -19.6653 -19.6653 -19.1650 -19.1650 -19.1650 -19.1650 -10.4433 -10.4433 -10.4432 -10.4432 -6.3104 -6.3104 -6.3083 -6.3083 -5.8646 -5.8646 -5.8640 -5.8640 -4.4216 -4.4216 -4.4052 -4.4052 -4.2111 -4.2111 -4.2109 -4.2109 -3.9950 -3.9950 -3.9620 -3.9620 -3.8271 -3.8271 -3.8270 -3.8270 -1.1111 -1.1111 -0.9243 -0.9243 -0.7175 -0.7175 -0.5306 -0.5306 2.7593 2.7593 2.7648 2.7648 3.7183 3.7183 3.7196 3.7196 3.7792 3.7792 3.7805 3.7805 5.1144 5.1144 5.4793 5.4793 5.9522 5.9522 5.9537 5.9537 6.0833 6.0833 6.1210 6.1210 6.1462 6.1462 6.2515 6.2515 6.2662 6.2662 6.2784 6.2784 6.4176 6.4176 6.7525 6.7525 7.5632 7.5632 7.5902 7.5902 7.6075 7.6075 7.6383 7.6383 8.0072 8.0072 8.0284 8.0284 8.1001 8.1001 8.1300 8.1300 8.5552 8.5552 8.5756 8.5756 8.9511 8.9511 9.0331 9.0331 9.2321 9.2321 9.3024 9.3024 9.3522 9.3522 9.4891 9.4891 9.5104 9.5104 9.6260 9.6260 9.6995 9.6995 9.8689 9.8689 9.9398 9.9398 9.9814 9.9814 9.9924 9.9924 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9739 0.9739 0.8873 0.8873 0.0388 0.0388 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0783 ( 31392 PWs) bands (ev): -70.2801 -70.2801 -70.2779 -70.2779 -70.2762 -70.2762 -70.2758 -70.2758 -40.0791 -40.0791 -40.0791 -40.0791 -40.0783 -40.0783 -40.0782 -40.0782 -38.9420 -38.9420 -38.9420 -38.9420 -38.9408 -38.9408 -38.9407 -38.9407 -38.7583 -38.7583 -38.7582 -38.7582 -38.7581 -38.7581 -38.7580 -38.7580 -19.6654 -19.6654 -19.6653 -19.6653 -19.1650 -19.1650 -19.1650 -19.1650 -10.4433 -10.4433 -10.4432 -10.4432 -6.3099 -6.3099 -6.3088 -6.3088 -5.8644 -5.8644 -5.8641 -5.8641 -4.4177 -4.4177 -4.4095 -4.4095 -4.2111 -4.2111 -4.2110 -4.2110 -3.9865 -3.9865 -3.9700 -3.9700 -3.8271 -3.8271 -3.8270 -3.8270 -1.0772 -1.0772 -0.9909 -0.9909 -0.6508 -0.6508 -0.5645 -0.5645 2.7615 2.7615 2.7638 2.7638 3.7186 3.7186 3.7191 3.7191 3.7794 3.7794 3.7800 3.7800 5.1814 5.1814 5.3529 5.3529 5.9737 5.9737 6.0184 6.0184 6.0457 6.0457 6.1194 6.1194 6.1404 6.1404 6.1905 6.1905 6.3418 6.3418 6.3974 6.3974 6.4076 6.4076 6.6432 6.6432 7.5726 7.5726 7.5936 7.5936 7.6003 7.6003 7.6232 7.6232 8.0297 8.0297 8.0530 8.0530 8.0755 8.0755 8.1032 8.1032 8.5663 8.5663 8.5729 8.5729 9.0042 9.0042 9.0878 9.0878 9.1320 9.1320 9.2146 9.2146 9.3787 9.3787 9.4576 9.4576 9.5979 9.5979 9.6351 9.6351 9.7560 9.7560 9.7915 9.7915 9.7924 9.7924 9.9305 9.9305 10.2984 10.2984 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8773 0.8773 0.5631 0.5631 0.1973 0.1973 0.0312 0.0312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 31422 PWs) bands (ev): -70.2791 -70.2791 -70.2779 -70.2779 -70.2778 -70.2778 -70.2765 -70.2765 -40.0792 -40.0792 -40.0792 -40.0792 -40.0783 -40.0783 -40.0783 -40.0783 -38.9421 -38.9421 -38.9420 -38.9420 -38.9408 -38.9408 -38.9408 -38.9408 -38.7583 -38.7583 -38.7583 -38.7583 -38.7582 -38.7582 -38.7582 -38.7582 -19.6598 -19.6598 -19.6597 -19.6597 -19.1527 -19.1527 -19.1527 -19.1527 -10.5222 -10.5222 -10.5221 -10.5221 -6.3299 -6.3299 -6.3287 -6.3287 -5.8385 -5.8385 -5.8384 -5.8384 -4.4149 -4.4149 -4.4064 -4.4064 -4.2843 -4.2843 -4.2835 -4.2835 -3.9603 -3.9603 -3.9421 -3.9421 -3.8146 -3.8146 -3.8140 -3.8140 -0.8715 -0.8715 -0.7602 -0.7602 -0.6454 -0.6454 -0.5409 -0.5409 2.6939 2.6939 2.6976 2.6976 3.6958 3.6958 3.7195 3.7195 3.9365 3.9365 3.9380 3.9380 5.4187 5.4187 5.4923 5.4923 5.5862 5.5862 5.6494 5.6494 5.7864 5.7864 5.9453 5.9453 6.1432 6.1432 6.2193 6.2193 6.2660 6.2660 6.3381 6.3381 6.5798 6.5798 6.6019 6.6019 7.5313 7.5313 7.5574 7.5574 7.5910 7.5910 7.6380 7.6380 7.8404 7.8404 7.9596 7.9596 7.9794 7.9794 8.0477 8.0477 8.3218 8.3218 8.3562 8.3562 8.3982 8.3982 8.5058 8.5058 8.7074 8.7074 8.7250 8.7250 8.8119 8.8119 8.8816 8.8816 9.0029 9.0029 9.1355 9.1355 9.3778 9.3778 9.4589 9.4589 9.9648 9.9648 10.4041 10.4041 10.6535 10.6535 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9966 0.9966 0.6547 0.6547 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0783 ( 31410 PWs) bands (ev): -70.2787 -70.2787 -70.2780 -70.2780 -70.2772 -70.2772 -70.2767 -70.2767 -40.0792 -40.0792 -40.0792 -40.0792 -40.0783 -40.0783 -40.0783 -40.0783 -38.9421 -38.9421 -38.9420 -38.9420 -38.9408 -38.9408 -38.9408 -38.9408 -38.7583 -38.7583 -38.7583 -38.7583 -38.7582 -38.7582 -38.7582 -38.7582 -19.6598 -19.6598 -19.6597 -19.6597 -19.1527 -19.1527 -19.1527 -19.1527 -10.5221 -10.5221 -10.5221 -10.5221 -6.3296 -6.3296 -6.3290 -6.3290 -5.8384 -5.8384 -5.8384 -5.8384 -4.4129 -4.4129 -4.4086 -4.4086 -4.2841 -4.2841 -4.2837 -4.2837 -3.9557 -3.9557 -3.9466 -3.9466 -3.8145 -3.8145 -3.8141 -3.8141 -0.8513 -0.8513 -0.8000 -0.8000 -0.6073 -0.6073 -0.5594 -0.5594 2.6950 2.6950 2.6970 2.6970 3.7017 3.7017 3.7135 3.7135 3.9368 3.9368 3.9375 3.9375 5.4343 5.4343 5.4718 5.4718 5.5957 5.5957 5.6290 5.6290 5.8348 5.8348 5.9117 5.9117 6.1562 6.1562 6.1922 6.1922 6.2917 6.2917 6.3250 6.3250 6.5881 6.5881 6.5992 6.5992 7.5458 7.5458 7.5662 7.5662 7.5839 7.5839 7.6123 7.6123 7.8766 7.8766 7.9360 7.9360 7.9983 7.9983 8.0310 8.0310 8.2944 8.2944 8.3206 8.3206 8.4564 8.4564 8.5236 8.5236 8.7066 8.7066 8.7463 8.7463 8.7564 8.7564 8.8112 8.8112 9.1372 9.1372 9.2108 9.2108 9.3162 9.3162 9.3720 9.3720 10.0714 10.0714 10.2811 10.2811 10.6514 10.6514 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9863 0.9863 0.8662 0.8662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 31382 PWs) bands (ev): -70.2779 -70.2779 -70.2773 -70.2773 -70.2766 -70.2766 -70.2760 -70.2760 -40.0792 -40.0792 -40.0792 -40.0792 -40.0784 -40.0784 -40.0784 -40.0784 -38.9421 -38.9421 -38.9421 -38.9421 -38.9409 -38.9409 -38.9408 -38.9408 -38.7585 -38.7585 -38.7585 -38.7585 -38.7583 -38.7583 -38.7583 -38.7583 -19.6508 -19.6508 -19.6508 -19.6508 -19.1325 -19.1325 -19.1325 -19.1325 -10.6452 -10.6452 -10.6451 -10.6451 -6.3662 -6.3662 -6.3658 -6.3658 -5.8033 -5.8033 -5.8027 -5.8027 -4.4754 -4.4754 -4.4747 -4.4747 -4.3114 -4.3114 -4.3083 -4.3083 -3.9394 -3.9394 -3.9332 -3.9332 -3.7714 -3.7714 -3.7684 -3.7684 -0.5994 -0.5994 -0.5682 -0.5682 -0.4104 -0.4104 -0.3776 -0.3776 2.5413 2.5413 2.5564 2.5564 3.7519 3.7519 3.7639 3.7639 4.2476 4.2476 4.2482 4.2482 4.6426 4.6426 4.8537 4.8537 5.0130 5.0130 5.2608 5.2608 6.1350 6.1350 6.1767 6.1767 6.3170 6.3170 6.3816 6.3816 6.3872 6.3872 6.4643 6.4643 6.5634 6.5634 6.6837 6.6837 7.5204 7.5204 7.5928 7.5928 7.6122 7.6122 7.6876 7.6876 7.7028 7.7028 7.8022 7.8022 7.8318 7.8318 7.8440 7.8440 7.8879 7.8879 7.9033 7.9033 7.9647 7.9647 8.0424 8.0424 8.1185 8.1185 8.1592 8.1592 8.1979 8.1979 8.3243 8.3243 8.5787 8.5787 8.8247 8.8247 8.9544 8.9544 9.1357 9.1357 9.9465 9.9465 10.3022 10.3022 10.8911 10.8911 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.7377 0.7377 0.0104 0.0104 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0783 ( 31412 PWs) bands (ev): -70.2789 -70.2789 -70.2777 -70.2777 -70.2769 -70.2769 -70.2762 -70.2762 -40.0792 -40.0792 -40.0792 -40.0792 -40.0784 -40.0784 -40.0784 -40.0784 -38.9421 -38.9421 -38.9421 -38.9421 -38.9409 -38.9409 -38.9408 -38.9408 -38.7585 -38.7585 -38.7585 -38.7585 -38.7583 -38.7583 -38.7583 -38.7583 -19.6508 -19.6508 -19.6508 -19.6508 -19.1325 -19.1325 -19.1325 -19.1325 -10.6452 -10.6452 -10.6451 -10.6451 -6.3661 -6.3661 -6.3659 -6.3659 -5.8031 -5.8031 -5.8029 -5.8029 -4.4752 -4.4752 -4.4749 -4.4749 -4.3106 -4.3106 -4.3091 -4.3091 -3.9378 -3.9378 -3.9347 -3.9347 -3.7707 -3.7707 -3.7692 -3.7692 -0.5925 -0.5925 -0.5771 -0.5771 -0.4011 -0.4011 -0.3849 -0.3849 2.5449 2.5449 2.5525 2.5525 3.7550 3.7550 3.7608 3.7608 4.2474 4.2474 4.2479 4.2479 4.6771 4.6771 4.7697 4.7697 5.1051 5.1051 5.2161 5.2161 6.1445 6.1445 6.1656 6.1656 6.3190 6.3190 6.3411 6.3411 6.4331 6.4331 6.4614 6.4614 6.5911 6.5911 6.6531 6.6531 7.5444 7.5444 7.5918 7.5918 7.6050 7.6050 7.6255 7.6255 7.7480 7.7480 7.7828 7.7828 7.8351 7.8351 7.8412 7.8412 7.9001 7.9001 7.9277 7.9277 7.9408 7.9408 8.0153 8.0153 8.0733 8.0733 8.1144 8.1144 8.2862 8.2862 8.3192 8.3192 8.7077 8.7077 8.8588 8.8588 8.9121 8.9121 8.9935 8.9935 10.0397 10.0397 10.2056 10.2056 11.0065 11.0065 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9536 0.9536 0.2245 0.2245 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 31419 PWs) bands (ev): -70.2785 -70.2785 -70.2780 -70.2780 -70.2772 -70.2772 -70.2768 -70.2768 -40.0793 -40.0793 -40.0792 -40.0792 -40.0784 -40.0784 -40.0783 -40.0783 -38.9421 -38.9421 -38.9421 -38.9421 -38.9409 -38.9409 -38.9408 -38.9408 -38.7585 -38.7585 -38.7584 -38.7584 -38.7584 -38.7584 -38.7583 -38.7583 -19.6526 -19.6526 -19.6525 -19.6525 -19.1364 -19.1364 -19.1364 -19.1364 -10.6302 -10.6302 -10.6129 -10.6129 -6.3579 -6.3579 -6.3574 -6.3574 -5.8993 -5.8993 -5.7196 -5.7196 -4.4393 -4.4393 -4.4378 -4.4378 -4.3367 -4.3367 -4.3336 -4.3336 -4.0049 -4.0049 -3.9668 -3.9668 -3.8190 -3.8190 -3.6328 -3.6328 -0.5521 -0.5521 -0.5443 -0.5443 -0.5221 -0.5221 -0.5150 -0.5150 2.5782 2.5782 2.5816 2.5816 3.7088 3.7088 3.7162 3.7162 4.1713 4.1713 4.2663 4.2663 4.9841 4.9841 5.1604 5.1604 5.1811 5.1811 5.3898 5.3898 5.8280 5.8280 5.9855 5.9855 6.1340 6.1340 6.1626 6.1626 6.3862 6.3862 6.4055 6.4055 6.4277 6.4277 6.6076 6.6076 7.5565 7.5565 7.6020 7.6020 7.6272 7.6272 7.6774 7.6774 7.6864 7.6864 7.7412 7.7412 7.8447 7.8447 7.8808 7.8808 7.9005 7.9005 7.9312 7.9312 8.1957 8.1957 8.2393 8.2393 8.2712 8.2712 8.2995 8.2995 8.3934 8.3934 8.4970 8.4970 8.6102 8.6102 8.8249 8.8249 8.9156 8.9156 9.0334 9.0334 10.5191 10.5191 10.6833 10.6833 10.7628 10.7628 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0783 ( 31409 PWs) bands (ev): -70.2784 -70.2784 -70.2783 -70.2783 -70.2769 -70.2769 -70.2764 -70.2764 -40.0793 -40.0793 -40.0792 -40.0792 -40.0784 -40.0784 -40.0783 -40.0783 -38.9421 -38.9421 -38.9421 -38.9421 -38.9409 -38.9409 -38.9408 -38.9408 -38.7585 -38.7585 -38.7584 -38.7584 -38.7584 -38.7584 -38.7583 -38.7583 -19.6526 -19.6526 -19.6525 -19.6525 -19.1364 -19.1364 -19.1364 -19.1364 -10.6302 -10.6302 -10.6129 -10.6129 -6.3578 -6.3578 -6.3575 -6.3575 -5.8993 -5.8993 -5.7196 -5.7196 -4.4390 -4.4390 -4.4381 -4.4381 -4.3359 -4.3359 -4.3344 -4.3344 -4.0049 -4.0049 -3.9668 -3.9668 -3.8191 -3.8191 -3.6328 -3.6328 -0.5513 -0.5513 -0.5452 -0.5452 -0.5219 -0.5219 -0.5151 -0.5151 2.5784 2.5784 2.5813 2.5813 3.7089 3.7089 3.7159 3.7159 4.1712 4.1712 4.2661 4.2661 5.0049 5.0049 5.0749 5.0749 5.2672 5.2672 5.3715 5.3715 5.8576 5.8576 5.9360 5.9360 6.1429 6.1429 6.1564 6.1564 6.3789 6.3789 6.3964 6.3964 6.4909 6.4909 6.5759 6.5759 7.5698 7.5698 7.5970 7.5970 7.6179 7.6179 7.6559 7.6559 7.7145 7.7145 7.7434 7.7434 7.8496 7.8496 7.8888 7.8888 7.9092 7.9092 7.9349 7.9349 8.1659 8.1659 8.1823 8.1823 8.3020 8.3020 8.3227 8.3227 8.3985 8.3985 8.4450 8.4450 8.7371 8.7371 8.8532 8.8532 8.8844 8.8844 8.9493 8.9493 10.5583 10.5583 10.6447 10.6447 10.8437 10.8437 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 31360 PWs) bands (ev): -70.2776 -70.2776 -70.2772 -70.2772 -70.2759 -70.2759 -70.2759 -70.2759 -40.0793 -40.0793 -40.0792 -40.0792 -40.0784 -40.0784 -40.0784 -40.0784 -38.9421 -38.9421 -38.9421 -38.9421 -38.9409 -38.9409 -38.9408 -38.9408 -38.7586 -38.7586 -38.7585 -38.7585 -38.7584 -38.7584 -38.7583 -38.7583 -19.6481 -19.6481 -19.6480 -19.6480 -19.1262 -19.1262 -19.1262 -19.1262 -10.6943 -10.6943 -10.6673 -10.6673 -6.3760 -6.3760 -6.3757 -6.3757 -5.9384 -5.9384 -5.6497 -5.6497 -4.4757 -4.4757 -4.4741 -4.4741 -4.3445 -4.3445 -4.3427 -4.3427 -4.0977 -4.0977 -3.9706 -3.9706 -3.7569 -3.7569 -3.5267 -3.5267 -0.5060 -0.5060 -0.4532 -0.4532 -0.3722 -0.3722 -0.3144 -0.3144 2.4767 2.4767 2.4828 2.4828 3.7302 3.7302 3.7421 3.7421 4.3428 4.3428 4.4677 4.4677 4.7645 4.7645 4.9227 4.9227 5.0435 5.0435 5.1429 5.1429 5.8125 5.8125 5.8406 5.8406 5.9895 5.9895 6.1368 6.1368 6.2829 6.2829 6.3824 6.3824 6.4851 6.4851 6.6198 6.6198 7.4785 7.4785 7.5667 7.5667 7.6264 7.6264 7.7044 7.7044 7.7139 7.7139 7.7494 7.7494 7.7711 7.7711 7.8238 7.8238 7.8760 7.8760 7.9011 7.9011 8.0476 8.0476 8.0793 8.0793 8.1412 8.1412 8.2033 8.2033 8.2319 8.2319 8.3412 8.3412 8.4554 8.4554 8.6073 8.6073 8.6598 8.6598 8.6789 8.6789 10.4656 10.4656 10.8875 10.8875 11.1630 11.1630 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6580 0.6580 0.1569 0.1569 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0783 ( 31373 PWs) bands (ev): -70.2776 -70.2776 -70.2775 -70.2775 -70.2764 -70.2764 -70.2758 -70.2758 -40.0793 -40.0793 -40.0792 -40.0792 -40.0784 -40.0784 -40.0784 -40.0784 -38.9422 -38.9422 -38.9421 -38.9421 -38.9409 -38.9409 -38.9408 -38.9408 -38.7586 -38.7586 -38.7585 -38.7585 -38.7584 -38.7584 -38.7583 -38.7583 -19.6481 -19.6481 -19.6480 -19.6480 -19.1262 -19.1262 -19.1262 -19.1262 -10.6943 -10.6943 -10.6673 -10.6673 -6.3759 -6.3759 -6.3757 -6.3757 -5.9384 -5.9384 -5.6497 -5.6497 -4.4757 -4.4757 -4.4740 -4.4740 -4.3441 -4.3441 -4.3431 -4.3431 -4.0977 -4.0977 -3.9706 -3.9706 -3.7569 -3.7569 -3.5267 -3.5267 -0.4961 -0.4961 -0.4709 -0.4709 -0.3561 -0.3561 -0.3226 -0.3226 2.4767 2.4767 2.4822 2.4822 3.7304 3.7304 3.7417 3.7417 4.3427 4.3427 4.4676 4.4676 4.7941 4.7941 4.8698 4.8698 5.0665 5.0665 5.1412 5.1412 5.8120 5.8120 5.8358 5.8358 6.0177 6.0177 6.1158 6.1158 6.2965 6.2965 6.3410 6.3410 6.5337 6.5337 6.6006 6.6006 7.4824 7.4824 7.5556 7.5556 7.6360 7.6360 7.6952 7.6952 7.7128 7.7128 7.7408 7.7408 7.7816 7.7816 7.8190 7.8190 7.8776 7.8776 7.8953 7.8953 8.0458 8.0458 8.0734 8.0734 8.1604 8.1604 8.1920 8.1920 8.2689 8.2689 8.3254 8.3254 8.4809 8.4809 8.5554 8.5554 8.6598 8.6598 8.6802 8.6802 10.5699 10.5699 10.7787 10.7787 11.2208 11.2208 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6869 0.6869 0.2240 0.2240 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0783 ( 31410 PWs) bands (ev): -70.2785 -70.2785 -70.2781 -70.2781 -70.2774 -70.2774 -70.2765 -70.2765 -40.0792 -40.0792 -40.0792 -40.0792 -40.0783 -40.0783 -40.0783 -40.0783 -38.9421 -38.9421 -38.9420 -38.9420 -38.9408 -38.9408 -38.9408 -38.9408 -38.7583 -38.7583 -38.7583 -38.7583 -38.7582 -38.7582 -38.7582 -38.7582 -19.6598 -19.6598 -19.6597 -19.6597 -19.1527 -19.1527 -19.1527 -19.1527 -10.5221 -10.5221 -10.5221 -10.5221 -6.3296 -6.3296 -6.3290 -6.3290 -5.8384 -5.8384 -5.8384 -5.8384 -4.4129 -4.4129 -4.4086 -4.4086 -4.2841 -4.2841 -4.2837 -4.2837 -3.9557 -3.9557 -3.9466 -3.9466 -3.8145 -3.8145 -3.8141 -3.8141 -0.8513 -0.8513 -0.8000 -0.8000 -0.6073 -0.6073 -0.5594 -0.5594 2.6950 2.6950 2.6970 2.6970 3.7017 3.7017 3.7135 3.7135 3.9368 3.9368 3.9375 3.9375 5.4343 5.4343 5.4718 5.4718 5.5957 5.5957 5.6290 5.6290 5.8348 5.8348 5.9117 5.9117 6.1562 6.1562 6.1922 6.1922 6.2917 6.2917 6.3250 6.3250 6.5881 6.5881 6.5992 6.5992 7.5458 7.5458 7.5662 7.5662 7.5839 7.5839 7.6123 7.6123 7.8766 7.8766 7.9360 7.9360 7.9983 7.9983 8.0310 8.0310 8.2944 8.2944 8.3206 8.3206 8.4564 8.4564 8.5236 8.5236 8.7066 8.7066 8.7463 8.7463 8.7564 8.7564 8.8112 8.8112 9.1372 9.1372 9.2108 9.2108 9.3162 9.3162 9.3720 9.3720 10.0714 10.0714 10.2811 10.2811 10.6514 10.6514 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9863 0.9863 0.8662 0.8662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0783 ( 31412 PWs) bands (ev): -70.2788 -70.2788 -70.2776 -70.2776 -70.2773 -70.2773 -70.2760 -70.2760 -40.0793 -40.0793 -40.0792 -40.0792 -40.0784 -40.0784 -40.0784 -40.0784 -38.9421 -38.9421 -38.9421 -38.9421 -38.9409 -38.9409 -38.9408 -38.9408 -38.7585 -38.7585 -38.7585 -38.7585 -38.7583 -38.7583 -38.7583 -38.7583 -19.6508 -19.6508 -19.6508 -19.6508 -19.1325 -19.1325 -19.1325 -19.1325 -10.6452 -10.6452 -10.6451 -10.6451 -6.3661 -6.3661 -6.3659 -6.3659 -5.8031 -5.8031 -5.8029 -5.8029 -4.4752 -4.4752 -4.4749 -4.4749 -4.3106 -4.3106 -4.3091 -4.3091 -3.9378 -3.9378 -3.9347 -3.9347 -3.7707 -3.7707 -3.7692 -3.7692 -0.5925 -0.5925 -0.5771 -0.5771 -0.4011 -0.4011 -0.3849 -0.3849 2.5449 2.5449 2.5525 2.5525 3.7550 3.7550 3.7608 3.7608 4.2474 4.2474 4.2479 4.2479 4.6771 4.6771 4.7697 4.7697 5.1051 5.1051 5.2161 5.2161 6.1445 6.1445 6.1656 6.1656 6.3190 6.3190 6.3411 6.3411 6.4331 6.4331 6.4614 6.4614 6.5911 6.5911 6.6531 6.6531 7.5445 7.5445 7.5918 7.5918 7.6050 7.6050 7.6255 7.6255 7.7480 7.7480 7.7827 7.7827 7.8351 7.8351 7.8412 7.8412 7.9001 7.9001 7.9277 7.9277 7.9408 7.9408 8.0153 8.0153 8.0733 8.0733 8.1144 8.1144 8.2862 8.2862 8.3192 8.3192 8.7077 8.7077 8.8588 8.8588 8.9121 8.9121 8.9935 8.9935 10.0397 10.0397 10.2056 10.2056 11.0064 11.0064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9536 0.9536 0.2246 0.2246 0.0139 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0565 ev ! total energy = -1215.23662538 Ry Harris-Foulkes estimate = -1215.23662539 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -832.51180332 Ry hartree contribution = 460.24700968 Ry xc contribution = -235.50180598 Ry ewald contribution = -607.46875452 Ry smearing contrib. (-TS) = -0.00127125 Ry convergence has been achieved in 20 iterations Writing output data file Ba2Mn2Sb2O.save init_run : 5.50s CPU 5.74s WALL ( 1 calls) electrons : 335.87s CPU 345.19s WALL ( 1 calls) Called by init_run: wfcinit : 4.87s CPU 4.98s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 287.63s CPU 294.19s WALL ( 20 calls) sum_band : 43.47s CPU 44.91s WALL ( 20 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 21 calls) v_h : 0.02s CPU 0.02s WALL ( 21 calls) v_xc : 0.23s CPU 0.23s WALL ( 21 calls) newd : 4.22s CPU 5.54s WALL ( 21 calls) mix_rho : 0.28s CPU 0.28s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.03s CPU 1.02s WALL ( 492 calls) cegterg : 272.82s CPU 279.12s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.61s CPU 2.58s WALL ( 240 calls) addusdens : 1.50s CPU 2.66s WALL ( 20 calls) Called by *egterg: h_psi : 177.35s CPU 179.24s WALL ( 1023 calls) s_psi : 15.57s CPU 15.58s WALL ( 1023 calls) g_psi : 0.33s CPU 0.30s WALL ( 771 calls) cdiaghg : 48.28s CPU 48.54s WALL ( 1011 calls) cegterg:over : 13.34s CPU 13.28s WALL ( 771 calls) cegterg:upda : 10.54s CPU 10.57s WALL ( 771 calls) cegterg:last : 4.54s CPU 4.53s WALL ( 240 calls) cdiaghg:chol : 1.83s CPU 1.95s WALL ( 1011 calls) cdiaghg:inve : 1.69s CPU 1.57s WALL ( 1011 calls) cdiaghg:para : 3.34s CPU 3.41s WALL ( 2022 calls) Called by h_psi: h_psi:vloc : 144.89s CPU 146.48s WALL ( 1023 calls) h_psi:vnl : 31.65s CPU 31.88s WALL ( 1023 calls) add_vuspsi : 15.91s CPU 16.08s WALL ( 1023 calls) General routines calbec : 22.06s CPU 22.12s WALL ( 1263 calls) fft : 0.74s CPU 0.73s WALL ( 635 calls) ffts : 0.11s CPU 0.13s WALL ( 164 calls) fftw : 169.87s CPU 171.34s WALL ( 439232 calls) interpolate : 0.30s CPU 0.30s WALL ( 164 calls) Parallel routines fft_scatter : 100.19s CPU 101.07s WALL ( 440031 calls) PWSCF : 5m54.77s CPU 6m 9.83s WALL This run was terminated on: 22:28:18 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=