Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:28 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 45 23 6 2653 955 136 Max 46 24 7 2662 970 143 Sum 3295 1663 463 191337 69285 10023 bravais-lattice index = 14 lattice parameter (alat) = 10.9113 a.u. unit-cell volume = 1406.5583 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 10.911278 celldm(2)= 1.000000 celldm(3)= 1.250260 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 1.250260 ) 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 0.799834 ) PseudoPot. # 1 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 PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) K 9.00 39.09830 K( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2666113), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2666113), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2666113), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2666113), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2666113), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 191337 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 69285 G-vectors FFT dimensions: ( 50, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 246, 116) NL pseudopotentials 0.47 Mb ( 123, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2658) G-vector shells 0.01 Mb ( 1343) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 246, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.97680, renormalised to 96.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 79.2 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.2 secs total energy = -692.00227958 Ry Harris-Foulkes estimate = -697.02340682 Ry estimated scf accuracy < 6.29981757 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-03, avg # of iterations = 4.3 total cpu time spent up to now is 22.7 secs total energy = -689.02201931 Ry Harris-Foulkes estimate = -703.93934490 Ry estimated scf accuracy < 49.08524229 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-03, avg # of iterations = 4.3 total cpu time spent up to now is 29.2 secs total energy = -695.72225584 Ry Harris-Foulkes estimate = -696.30630854 Ry estimated scf accuracy < 1.74498807 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 2.4 total cpu time spent up to now is 33.4 secs total energy = -695.90650856 Ry Harris-Foulkes estimate = -695.97903712 Ry estimated scf accuracy < 0.22051213 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 5.4 total cpu time spent up to now is 40.9 secs total energy = -695.99538630 Ry Harris-Foulkes estimate = -696.01515313 Ry estimated scf accuracy < 0.07133886 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-05, avg # of iterations = 1.4 total cpu time spent up to now is 44.6 secs total energy = -695.99019333 Ry Harris-Foulkes estimate = -695.99889358 Ry estimated scf accuracy < 0.02105148 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-05, avg # of iterations = 5.7 total cpu time spent up to now is 53.1 secs total energy = -695.99831980 Ry Harris-Foulkes estimate = -696.00271794 Ry estimated scf accuracy < 0.01220622 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 2.0 total cpu time spent up to now is 57.4 secs total energy = -695.99698000 Ry Harris-Foulkes estimate = -695.99893048 Ry estimated scf accuracy < 0.00427606 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-06, avg # of iterations = 5.4 total cpu time spent up to now is 65.7 secs total energy = -695.99910225 Ry Harris-Foulkes estimate = -695.99963642 Ry estimated scf accuracy < 0.00123199 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 69.1 secs total energy = -695.99895134 Ry Harris-Foulkes estimate = -695.99916474 Ry estimated scf accuracy < 0.00036103 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 4.7 total cpu time spent up to now is 76.8 secs total energy = -695.99924160 Ry Harris-Foulkes estimate = -695.99937582 Ry estimated scf accuracy < 0.00037232 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 1.0 total cpu time spent up to now is 80.8 secs total energy = -695.99917707 Ry Harris-Foulkes estimate = -695.99925413 Ry estimated scf accuracy < 0.00013610 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 4.2 total cpu time spent up to now is 88.0 secs total energy = -695.99927052 Ry Harris-Foulkes estimate = -695.99929274 Ry estimated scf accuracy < 0.00008229 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-08, avg # of iterations = 1.0 total cpu time spent up to now is 91.9 secs total energy = -695.99925673 Ry Harris-Foulkes estimate = -695.99927200 Ry estimated scf accuracy < 0.00004134 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 4.4 total cpu time spent up to now is 97.2 secs total energy = -695.99926929 Ry Harris-Foulkes estimate = -695.99926916 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 5.2 total cpu time spent up to now is 105.5 secs total energy = -695.99926915 Ry Harris-Foulkes estimate = -695.99926947 Ry estimated scf accuracy < 0.00000091 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 5.0 total cpu time spent up to now is 113.3 secs total energy = -695.99926921 Ry Harris-Foulkes estimate = -695.99926924 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-11, avg # of iterations = 1.2 total cpu time spent up to now is 117.1 secs total energy = -695.99926921 Ry Harris-Foulkes estimate = -695.99926921 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 4.3 total cpu time spent up to now is 123.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8755 PWs) bands (ev): -57.7476 -57.7476 -57.7472 -57.7472 -43.2840 -43.2840 -33.6539 -33.6539 -33.6534 -33.6534 -31.2538 -31.2538 -31.2526 -31.2526 -31.1443 -31.1443 -31.1441 -31.1441 -23.8998 -23.8998 -22.4536 -22.4536 -21.9854 -21.9854 -21.9444 -21.9444 -13.3277 -13.3277 -12.8320 -12.8320 -12.7865 -12.7865 -12.6946 -12.6946 -12.6910 -12.6910 -12.6049 -12.6049 -12.4526 -12.4526 -12.4038 -12.4038 -7.5859 -7.5859 -7.3478 -7.3478 -7.2796 -7.2796 -0.8409 -0.8409 -0.5914 -0.5914 -0.5801 -0.5801 -0.1798 -0.1798 -0.1713 -0.1713 0.0305 0.0305 0.1650 0.1650 0.1768 0.1768 0.1852 0.1852 0.3425 0.3425 0.3702 0.3702 0.7572 0.7572 1.0955 1.0955 1.1576 1.1576 1.5167 1.5167 1.7458 1.7458 1.8050 1.8050 2.1002 2.1002 2.7472 2.7472 2.7702 2.7702 2.7778 2.7778 2.7847 2.7847 2.9401 2.9401 3.2316 3.2316 6.3130 6.3130 6.3475 6.3475 7.0231 7.0231 7.0294 7.0294 8.4596 8.4596 8.6061 8.6061 8.6251 8.6251 8.7455 8.7455 8.7461 8.7461 8.8255 8.8255 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 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 0.2666 ( 8659 PWs) bands (ev): -57.7471 -57.7471 -57.7469 -57.7469 -43.2840 -43.2840 -33.6536 -33.6536 -33.6534 -33.6534 -31.2534 -31.2534 -31.2526 -31.2526 -31.1442 -31.1442 -31.1440 -31.1440 -23.9004 -23.9004 -22.4530 -22.4530 -21.9846 -21.9846 -21.9443 -21.9443 -13.3242 -13.3242 -12.9098 -12.9098 -12.7668 -12.7668 -12.6982 -12.6982 -12.6387 -12.6387 -12.6025 -12.6025 -12.4506 -12.4506 -12.3996 -12.3996 -7.5878 -7.5878 -7.3486 -7.3486 -7.2849 -7.2849 -0.7460 -0.7460 -0.5531 -0.5531 -0.5384 -0.5384 -0.1686 -0.1686 -0.1528 -0.1528 -0.1240 -0.1240 -0.0093 -0.0093 0.0127 0.0127 0.2879 0.2879 0.3679 0.3679 0.3996 0.3996 0.6991 0.6991 1.3472 1.3472 1.4095 1.4095 1.4244 1.4244 1.6862 1.6862 1.7433 1.7433 2.2259 2.2259 2.5147 2.5147 2.5305 2.5305 2.8648 2.8648 2.8743 2.8743 2.9419 2.9419 3.2296 3.2296 6.3909 6.3909 6.4237 6.4237 7.0164 7.0164 7.0181 7.0181 8.3848 8.3848 8.4045 8.4045 8.6289 8.6289 8.9323 8.9323 8.9422 8.9422 8.9769 8.9769 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 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 0.2887-0.0000 ( 8645 PWs) bands (ev): -57.7471 -57.7471 -57.7468 -57.7468 -43.2840 -43.2840 -33.6537 -33.6537 -33.6533 -33.6533 -31.2536 -31.2536 -31.2526 -31.2526 -31.1443 -31.1443 -31.1441 -31.1441 -23.8995 -23.8995 -22.4532 -22.4532 -21.9849 -21.9849 -21.9449 -21.9449 -13.2370 -13.2370 -12.9263 -12.9263 -12.7756 -12.7756 -12.7153 -12.7153 -12.6457 -12.6457 -12.5790 -12.5790 -12.4891 -12.4891 -12.4266 -12.4266 -7.5849 -7.5849 -7.3459 -7.3459 -7.2810 -7.2810 -0.8559 -0.8559 -0.6018 -0.6018 -0.5869 -0.5869 -0.4080 -0.4080 -0.2495 -0.2495 -0.0722 -0.0722 -0.0539 -0.0539 -0.0039 -0.0039 0.2788 0.2788 0.3873 0.3873 0.6827 0.6827 0.8866 0.8866 1.3809 1.3809 1.4600 1.4600 1.6525 1.6525 1.7780 1.7780 1.7911 1.7911 2.1757 2.1757 2.5196 2.5196 2.5629 2.5629 2.6419 2.6419 2.8347 2.8347 2.9581 2.9581 3.0273 3.0273 6.5503 6.5503 6.7092 6.7092 6.9116 6.9116 7.1195 7.1195 8.1376 8.1376 8.3348 8.3348 8.3514 8.3514 8.8002 8.8002 8.8216 8.8216 8.9546 8.9546 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 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 0.2887 0.2666 ( 8665 PWs) bands (ev): -57.7471 -57.7471 -57.7470 -57.7470 -43.2840 -43.2840 -33.6537 -33.6537 -33.6534 -33.6534 -31.2534 -31.2534 -31.2528 -31.2528 -31.1443 -31.1443 -31.1441 -31.1441 -23.9002 -23.9002 -22.4527 -22.4527 -21.9842 -21.9842 -21.9450 -21.9450 -13.2365 -13.2365 -12.9736 -12.9736 -12.7434 -12.7434 -12.7273 -12.7273 -12.6313 -12.6313 -12.5688 -12.5688 -12.4884 -12.4884 -12.4231 -12.4231 -7.5867 -7.5867 -7.3467 -7.3467 -7.2861 -7.2861 -0.8568 -0.8568 -0.6234 -0.6234 -0.5694 -0.5694 -0.3058 -0.3058 -0.2385 -0.2385 -0.1631 -0.1631 -0.0678 -0.0678 0.0176 0.0176 0.2144 0.2144 0.3915 0.3915 0.6265 0.6265 0.9596 0.9596 1.5325 1.5325 1.5474 1.5474 1.5836 1.5836 1.6065 1.6065 1.8908 1.8908 2.2545 2.2545 2.4397 2.4397 2.5485 2.5485 2.5834 2.5834 2.8127 2.8127 2.9228 2.9228 3.0524 3.0524 6.5572 6.5572 6.7821 6.7821 6.9021 6.9021 7.0834 7.0834 8.1230 8.1230 8.3287 8.3287 8.3346 8.3346 8.8117 8.8117 8.9406 8.9406 9.0714 9.0714 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 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 = 0.0000-0.5774 0.0000 ( 8650 PWs) bands (ev): -57.7470 -57.7470 -57.7470 -57.7470 -43.2840 -43.2840 -33.6537 -33.6537 -33.6534 -33.6534 -31.2534 -31.2534 -31.2528 -31.2528 -31.1444 -31.1444 -31.1441 -31.1441 -23.8993 -23.8993 -22.4529 -22.4529 -21.9846 -21.9846 -21.9456 -21.9456 -13.1196 -13.1196 -12.9241 -12.9241 -12.8774 -12.8774 -12.7233 -12.7233 -12.6247 -12.6247 -12.5977 -12.5977 -12.5029 -12.5029 -12.4272 -12.4272 -7.5839 -7.5839 -7.3439 -7.3439 -7.2822 -7.2822 -1.0296 -1.0296 -0.6201 -0.6201 -0.5912 -0.5912 -0.4232 -0.4232 -0.2593 -0.2593 -0.2122 -0.2122 -0.1501 -0.1501 0.1099 0.1099 0.3172 0.3172 0.4013 0.4013 0.7391 0.7391 1.0633 1.0633 1.2079 1.2079 1.5540 1.5540 1.8315 1.8315 2.0716 2.0716 2.1379 2.1379 2.2355 2.2355 2.4065 2.4065 2.4878 2.4878 2.5186 2.5186 2.6287 2.6287 2.6400 2.6400 3.0211 3.0211 6.6007 6.6007 7.0337 7.0337 7.0964 7.0964 7.2089 7.2089 7.7297 7.7297 8.0973 8.0973 8.3790 8.3790 8.5401 8.5401 8.8975 8.8975 9.1005 9.1005 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 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 = 0.0000-0.5774 0.2666 ( 8632 PWs) bands (ev): -57.7470 -57.7470 -57.7469 -57.7469 -43.2840 -43.2840 -33.6536 -33.6536 -33.6535 -33.6535 -31.2532 -31.2532 -31.2530 -31.2530 -31.1443 -31.1443 -31.1441 -31.1441 -23.9000 -23.9000 -22.4524 -22.4524 -21.9838 -21.9838 -21.9456 -21.9456 -13.1416 -13.1416 -12.9507 -12.9507 -12.8336 -12.8336 -12.7285 -12.7285 -12.6397 -12.6397 -12.5864 -12.5864 -12.4918 -12.4918 -12.4222 -12.4222 -7.5856 -7.5856 -7.3445 -7.3445 -7.2871 -7.2871 -0.9989 -0.9989 -0.6689 -0.6689 -0.6434 -0.6434 -0.4922 -0.4922 -0.2168 -0.2168 -0.1034 -0.1034 -0.0399 -0.0399 0.1281 0.1281 0.2076 0.2076 0.3068 0.3068 0.6685 0.6685 1.1760 1.1760 1.3265 1.3265 1.6078 1.6078 1.8700 1.8700 1.9985 1.9985 2.1219 2.1219 2.1510 2.1510 2.3539 2.3539 2.5138 2.5138 2.5502 2.5502 2.6581 2.6581 2.6635 2.6635 2.9567 2.9567 6.6366 6.6366 6.9108 6.9108 7.1240 7.1240 7.1828 7.1828 7.6508 7.6508 8.2586 8.2586 8.4220 8.4220 8.7401 8.7401 8.7519 8.7519 9.1336 9.1336 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 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 = 0.2500 0.4330-0.0000 ( 8648 PWs) bands (ev): -57.7470 -57.7470 -57.7470 -57.7470 -43.2840 -43.2840 -33.6537 -33.6537 -33.6534 -33.6534 -31.2534 -31.2534 -31.2528 -31.2528 -31.1444 -31.1444 -31.1441 -31.1441 -23.8993 -23.8993 -22.4529 -22.4529 -21.9845 -21.9845 -21.9456 -21.9456 -13.1037 -13.1037 -12.9671 -12.9671 -12.8676 -12.8676 -12.7052 -12.7052 -12.6473 -12.6473 -12.5448 -12.5448 -12.5109 -12.5109 -12.4504 -12.4504 -7.5836 -7.5836 -7.3437 -7.3437 -7.2824 -7.2824 -1.0007 -1.0007 -0.6961 -0.6961 -0.6352 -0.6352 -0.3786 -0.3786 -0.3532 -0.3532 -0.1846 -0.1846 -0.0541 -0.0541 0.1869 0.1869 0.2711 0.2711 0.4619 0.4619 0.8511 0.8511 0.9140 0.9140 1.2779 1.2779 1.4278 1.4278 1.7924 1.7924 2.0116 2.0116 2.1385 2.1385 2.1985 2.1985 2.4086 2.4086 2.4379 2.4379 2.5995 2.5995 2.6487 2.6487 2.8714 2.8714 2.9018 2.9018 6.7578 6.7578 6.8329 6.8329 6.9930 6.9930 7.2136 7.2136 7.8905 7.8905 8.3315 8.3315 8.3461 8.3461 8.4745 8.4745 8.8089 8.8089 8.9231 8.9231 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 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 = 0.2500 0.4330 0.2666 ( 8642 PWs) bands (ev): -57.7470 -57.7470 -57.7469 -57.7469 -43.2840 -43.2840 -33.6536 -33.6536 -33.6535 -33.6535 -31.2532 -31.2532 -31.2530 -31.2530 -31.1443 -31.1443 -31.1442 -31.1442 -23.9000 -23.9000 -22.4524 -22.4524 -21.9838 -21.9838 -21.9456 -21.9456 -13.1156 -13.1156 -12.9913 -12.9913 -12.8580 -12.8580 -12.6891 -12.6891 -12.6524 -12.6524 -12.5301 -12.5301 -12.5098 -12.5098 -12.4483 -12.4483 -7.5853 -7.5853 -7.3443 -7.3443 -7.2873 -7.2873 -0.9598 -0.9598 -0.6584 -0.6584 -0.6438 -0.6438 -0.4820 -0.4820 -0.3399 -0.3399 -0.2193 -0.2193 0.0221 0.0221 0.1611 0.1611 0.2073 0.2073 0.3395 0.3395 0.9116 0.9116 1.0022 1.0022 1.4260 1.4260 1.5173 1.5173 1.8115 1.8115 1.9593 1.9593 2.0847 2.0847 2.2125 2.2125 2.3997 2.3997 2.4217 2.4217 2.5591 2.5591 2.6167 2.6167 2.8696 2.8696 2.8846 2.8846 6.7679 6.7679 6.8286 6.8286 6.9868 6.9868 7.1530 7.1530 7.8852 7.8852 8.2679 8.2679 8.3478 8.3478 8.5114 8.5114 8.9331 8.9331 9.0552 9.0552 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 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 0.2887-0.2666 ( 8665 PWs) bands (ev): -57.7471 -57.7471 -57.7470 -57.7470 -43.2840 -43.2840 -33.6537 -33.6537 -33.6534 -33.6534 -31.2534 -31.2534 -31.2528 -31.2528 -31.1443 -31.1443 -31.1442 -31.1442 -23.9002 -23.9002 -22.4527 -22.4527 -21.9842 -21.9842 -21.9450 -21.9450 -13.2409 -13.2409 -12.9670 -12.9670 -12.7489 -12.7489 -12.6881 -12.6881 -12.6769 -12.6769 -12.5617 -12.5617 -12.4866 -12.4866 -12.4225 -12.4225 -7.5867 -7.5867 -7.3467 -7.3467 -7.2861 -7.2861 -0.8949 -0.8949 -0.6770 -0.6770 -0.6244 -0.6244 -0.2195 -0.2195 -0.1844 -0.1844 -0.1335 -0.1335 -0.0227 -0.0227 0.1675 0.1675 0.2270 0.2270 0.3043 0.3043 0.5642 0.5642 0.8576 0.8576 1.4412 1.4412 1.5146 1.5146 1.5639 1.5639 1.7108 1.7108 1.9030 1.9030 2.2615 2.2615 2.4276 2.4276 2.5644 2.5644 2.6809 2.6809 2.8169 2.8169 2.8743 2.8743 3.0329 3.0329 6.5833 6.5833 6.7586 6.7586 6.8557 6.8557 7.1075 7.1075 8.2476 8.2476 8.3173 8.3173 8.5253 8.5253 8.5830 8.5830 8.9327 8.9327 8.9984 8.9984 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 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 the Fermi energy is 4.9773 ev ! total energy = -695.99926922 Ry Harris-Foulkes estimate = -695.99926922 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -413.56479896 Ry hartree contribution = 239.16817260 Ry xc contribution = -126.82356600 Ry ewald contribution = -394.77907685 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file KScxMoO4x2.save init_run : 2.74s CPU 2.89s WALL ( 1 calls) electrons : 111.92s CPU 112.94s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.54s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 95.57s CPU 96.41s WALL ( 19 calls) sum_band : 13.43s CPU 13.54s WALL ( 19 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 20 calls) v_h : 0.02s CPU 0.02s WALL ( 20 calls) v_xc : 0.20s CPU 0.21s WALL ( 20 calls) newd : 2.51s CPU 2.53s WALL ( 20 calls) mix_rho : 0.19s CPU 0.19s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 351 calls) cegterg : 94.39s CPU 95.15s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.99s WALL ( 171 calls) addusdens : 2.21s CPU 2.21s WALL ( 19 calls) Called by *egterg: h_psi : 50.48s CPU 51.20s WALL ( 776 calls) s_psi : 2.94s CPU 2.92s WALL ( 776 calls) g_psi : 0.04s CPU 0.05s WALL ( 596 calls) cdiaghg : 32.58s CPU 32.65s WALL ( 767 calls) cegterg:over : 4.52s CPU 4.47s WALL ( 596 calls) cegterg:upda : 2.11s CPU 2.13s WALL ( 596 calls) cegterg:last : 0.78s CPU 0.77s WALL ( 171 calls) cdiaghg:chol : 1.26s CPU 1.33s WALL ( 767 calls) cdiaghg:inve : 1.04s CPU 1.01s WALL ( 767 calls) cdiaghg:para : 2.34s CPU 2.39s WALL ( 1534 calls) Called by h_psi: h_psi:vloc : 44.57s CPU 45.19s WALL ( 776 calls) h_psi:vnl : 5.85s CPU 5.91s WALL ( 776 calls) add_vuspsi : 2.72s CPU 2.74s WALL ( 776 calls) General routines calbec : 4.22s CPU 4.23s WALL ( 947 calls) fft : 0.73s CPU 0.72s WALL ( 604 calls) ffts : 0.08s CPU 0.06s WALL ( 156 calls) fftw : 50.72s CPU 51.52s WALL ( 263544 calls) interpolate : 0.22s CPU 0.22s WALL ( 156 calls) Parallel routines fft_scatter : 39.09s CPU 39.73s WALL ( 264304 calls) PWSCF : 2m 0.73s CPU 2m 7.22s WALL This run was terminated on: 5:45:35 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=