Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 9:22 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 22 6 2324 1204 188 Max 36 23 7 2330 1226 195 Sum 1237 793 235 83719 43643 6843 bravais-lattice index = 14 lattice parameter (alat) = 7.9935 a.u. unit-cell volume = 1070.1713 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 278.0000 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)= 7.993541 celldm(2)= 1.000000 celldm(3)= 2.419385 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 2.419385 ) 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 0.413328 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Zn 12.00 65.40900 Zn( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2096927 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2096927 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2096927 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2096927 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2096927 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2096927 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2096927 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2096927 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2096927 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2096927 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2096927 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2096927 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1377760), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1377760), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1377760), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1377760), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1377760), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1377760), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1377760), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 83719 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 43643 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 314, 62) NL pseudopotentials 0.39 Mb ( 157, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2328) G-vector shells 0.01 Mb ( 1133) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 314, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 51.95504, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 3.6 total cpu time spent up to now is 7.8 secs total energy = -455.26107132 Ry Harris-Foulkes estimate = -455.36562614 Ry estimated scf accuracy < 0.17632084 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 3.9 total cpu time spent up to now is 10.3 secs total energy = -455.30091594 Ry Harris-Foulkes estimate = -455.33078480 Ry estimated scf accuracy < 0.05343251 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.6 total cpu time spent up to now is 12.6 secs total energy = -455.31316856 Ry Harris-Foulkes estimate = -455.31407895 Ry estimated scf accuracy < 0.00224952 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-06, avg # of iterations = 5.0 total cpu time spent up to now is 15.4 secs total energy = -455.31358999 Ry Harris-Foulkes estimate = -455.31433574 Ry estimated scf accuracy < 0.00156202 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 17.4 secs total energy = -455.31392777 Ry Harris-Foulkes estimate = -455.31393255 Ry estimated scf accuracy < 0.00001855 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 3.6 total cpu time spent up to now is 20.0 secs total energy = -455.31393966 Ry Harris-Foulkes estimate = -455.31393981 Ry estimated scf accuracy < 0.00000153 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 2.4 total cpu time spent up to now is 22.0 secs total energy = -455.31394006 Ry Harris-Foulkes estimate = -455.31393999 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-11, avg # of iterations = 3.7 total cpu time spent up to now is 24.5 secs total energy = -455.31394008 Ry Harris-Foulkes estimate = -455.31394008 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.9 total cpu time spent up to now is 26.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5519 PWs) bands (ev): -24.9374 -24.9374 -24.9367 -24.9367 -8.6416 -8.6416 -8.5956 -8.5956 -8.3938 -8.3938 -8.3409 -8.3409 -8.3161 -8.3161 -8.3139 -8.3139 -5.3756 -5.3756 -5.1368 -5.1368 -1.6862 -1.6862 -1.6816 -1.6816 -1.4864 -1.4864 -1.4683 -1.4683 -1.3928 -1.3928 -1.3877 -1.3877 -1.1815 -1.1815 -1.1758 -1.1758 -1.1252 -1.1252 -1.0904 -1.0904 2.5797 2.5797 3.9682 3.9682 5.3348 5.3348 5.4681 5.4681 5.5007 5.5007 5.6399 5.6399 5.9278 5.9278 6.4640 6.4640 7.7811 7.7811 9.7130 9.7133 9.7702 9.8329 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 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 0.1378 ( 5483 PWs) bands (ev): -24.9372 -24.9372 -24.9368 -24.9368 -8.6285 -8.6285 -8.6055 -8.6055 -8.3830 -8.3830 -8.3567 -8.3567 -8.3156 -8.3156 -8.3144 -8.3144 -5.3159 -5.3159 -5.1966 -5.1966 -1.6850 -1.6850 -1.6827 -1.6827 -1.4821 -1.4821 -1.4731 -1.4731 -1.3915 -1.3915 -1.3889 -1.3889 -1.1800 -1.1800 -1.1772 -1.1772 -1.1177 -1.1177 -1.1005 -1.1005 2.8429 2.8429 3.4957 3.4957 5.3658 5.3658 5.4313 5.4313 5.5339 5.5339 5.6034 5.6034 6.2324 6.2324 6.4354 6.4354 8.1528 8.1528 9.1598 9.1598 9.8642 9.8645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5477 PWs) bands (ev): -24.9344 -24.9344 -24.9338 -24.9338 -8.6393 -8.6393 -8.6115 -8.6115 -8.3977 -8.3977 -8.3578 -8.3578 -8.3374 -8.3374 -8.3340 -8.3340 -5.1856 -5.1856 -5.0124 -5.0124 -1.6625 -1.6625 -1.6621 -1.6621 -1.4962 -1.4962 -1.4878 -1.4878 -1.3541 -1.3541 -1.3514 -1.3514 -1.1892 -1.1892 -1.1877 -1.1877 -1.1150 -1.1150 -1.0837 -1.0837 2.9193 2.9193 3.4806 3.4806 3.5393 3.5393 4.1209 4.1209 5.0000 5.0000 5.0506 5.0506 7.1442 7.1442 7.8270 7.8270 8.4990 8.4990 9.2534 9.2534 9.7703 9.7703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1378 ( 5475 PWs) bands (ev): -24.9343 -24.9343 -24.9339 -24.9339 -8.6314 -8.6314 -8.6175 -8.6175 -8.3880 -8.3880 -8.3672 -8.3672 -8.3377 -8.3377 -8.3369 -8.3369 -5.1422 -5.1422 -5.0556 -5.0556 -1.6624 -1.6624 -1.6622 -1.6622 -1.4941 -1.4941 -1.4899 -1.4899 -1.3536 -1.3536 -1.3522 -1.3522 -1.1890 -1.1890 -1.1882 -1.1882 -1.1078 -1.1078 -1.0923 -1.0923 3.1074 3.1074 3.4114 3.4114 3.5833 3.5833 3.8421 3.8421 5.0122 5.0122 5.0372 5.0372 7.5131 7.5131 7.8107 7.8107 8.5236 8.5236 9.0896 9.0896 9.6253 9.6253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5463 PWs) bands (ev): -24.9286 -24.9286 -24.9280 -24.9280 -8.6570 -8.6570 -8.6539 -8.6539 -8.4124 -8.4124 -8.4068 -8.4068 -8.3572 -8.3572 -8.3360 -8.3360 -4.7673 -4.7673 -4.7126 -4.7126 -1.6067 -1.6067 -1.6044 -1.6044 -1.4949 -1.4949 -1.4905 -1.4905 -1.2795 -1.2795 -1.2756 -1.2756 -1.2003 -1.2003 -1.1942 -1.1942 -1.0704 -1.0704 -1.0419 -1.0419 1.5091 1.5091 1.6631 1.6631 3.7881 3.7881 4.2757 4.2757 4.3611 4.3611 4.5057 4.5057 7.5098 7.5098 7.6352 7.6352 7.7569 7.7569 8.8223 8.8223 8.9565 8.9565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1378 ( 5458 PWs) bands (ev): -24.9284 -24.9284 -24.9281 -24.9281 -8.6559 -8.6559 -8.6543 -8.6543 -8.4103 -8.4103 -8.4075 -8.4075 -8.3531 -8.3531 -8.3424 -8.3424 -4.7534 -4.7534 -4.7260 -4.7260 -1.6061 -1.6061 -1.6050 -1.6050 -1.4938 -1.4938 -1.4916 -1.4916 -1.2786 -1.2786 -1.2766 -1.2766 -1.1989 -1.1989 -1.1959 -1.1959 -1.0633 -1.0633 -1.0490 -1.0490 1.5421 1.5421 1.6183 1.6183 3.9519 3.9519 4.2534 4.2534 4.3330 4.3330 4.3759 4.3759 7.5905 7.5905 7.6830 7.6830 7.7717 7.7717 8.1938 8.1938 9.6815 9.6815 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 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 ( 5426 PWs) bands (ev): -24.9256 -24.9256 -24.9251 -24.9251 -8.6828 -8.6828 -8.6726 -8.6726 -8.4279 -8.4279 -8.4231 -8.4231 -8.3524 -8.3524 -8.3344 -8.3344 -4.5673 -4.5673 -4.4928 -4.4928 -1.5791 -1.5791 -1.5723 -1.5723 -1.4677 -1.4677 -1.4629 -1.4629 -1.2496 -1.2496 -1.2394 -1.2394 -1.1893 -1.1893 -1.1844 -1.1844 -0.9772 -0.9772 -0.9567 -0.9567 0.5878 0.5878 0.8144 0.8144 3.9773 3.9773 4.0859 4.0859 4.5912 4.5912 4.6125 4.6125 6.7538 6.7538 7.2445 7.2445 7.8057 7.8057 8.2348 8.2348 9.5965 9.5965 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 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 0.1378 ( 5444 PWs) bands (ev): -24.9255 -24.9255 -24.9252 -24.9252 -8.6800 -8.6800 -8.6749 -8.6749 -8.4266 -8.4266 -8.4242 -8.4242 -8.3484 -8.3484 -8.3394 -8.3394 -4.5487 -4.5487 -4.5114 -4.5114 -1.5774 -1.5774 -1.5741 -1.5741 -1.4665 -1.4665 -1.4641 -1.4641 -1.2472 -1.2472 -1.2421 -1.2421 -1.1882 -1.1882 -1.1858 -1.1858 -0.9718 -0.9718 -0.9616 -0.9616 0.6413 0.6413 0.7544 0.7544 4.0041 4.0041 4.0583 4.0583 4.6121 4.6121 4.6262 4.6262 6.9227 6.9227 7.3360 7.3360 7.5923 7.5923 7.6596 7.6596 10.5532 10.5544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5473 PWs) bands (ev): -24.9300 -24.9300 -24.9294 -24.9294 -8.6476 -8.6476 -8.6406 -8.6406 -8.4030 -8.4030 -8.3943 -8.3943 -8.3620 -8.3620 -8.3404 -8.3404 -4.8754 -4.8754 -4.7993 -4.7993 -1.6345 -1.6345 -1.6189 -1.6189 -1.5133 -1.5133 -1.4709 -1.4709 -1.3169 -1.3169 -1.2795 -1.2795 -1.2013 -1.2013 -1.1970 -1.1970 -1.0879 -1.0879 -1.0545 -1.0545 2.1321 2.1321 2.1806 2.1806 3.5255 3.5255 4.0421 4.0421 4.1055 4.1055 4.4008 4.4008 7.9641 7.9641 8.1621 8.1621 8.8790 8.8790 8.9946 8.9946 9.3950 9.3950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1378 ( 5466 PWs) bands (ev): -24.9299 -24.9299 -24.9296 -24.9296 -8.6456 -8.6456 -8.6419 -8.6419 -8.3996 -8.3996 -8.3950 -8.3950 -8.3586 -8.3586 -8.3477 -8.3477 -4.8561 -4.8561 -4.8180 -4.8180 -1.6343 -1.6343 -1.6191 -1.6191 -1.5133 -1.5133 -1.4709 -1.4709 -1.3168 -1.3168 -1.2796 -1.2796 -1.2007 -1.2007 -1.1980 -1.1980 -1.0821 -1.0821 -1.0606 -1.0606 2.1340 2.1340 2.1673 2.1673 3.6977 3.6977 3.9877 3.9877 4.1178 4.1178 4.2307 4.2307 8.0400 8.0400 8.4743 8.4743 8.5028 8.5028 8.8572 8.8572 9.6361 9.6361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5443 PWs) bands (ev): -24.9256 -24.9256 -24.9251 -24.9251 -8.6730 -8.6730 -8.6664 -8.6664 -8.4299 -8.4299 -8.4211 -8.4211 -8.3630 -8.3630 -8.3420 -8.3420 -4.5541 -4.5541 -4.5162 -4.5162 -1.5920 -1.5920 -1.5836 -1.5836 -1.5300 -1.5300 -1.3829 -1.3829 -1.2688 -1.2688 -1.2345 -1.2345 -1.2060 -1.2060 -1.1896 -1.1896 -1.0198 -1.0198 -0.9075 -0.9075 0.9114 0.9114 1.0340 1.0340 3.2194 3.2194 3.3577 3.3577 4.4156 4.4156 4.7272 4.7272 7.1400 7.1400 7.9833 7.9833 8.6256 8.6256 8.8915 8.8915 9.9319 9.9319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1378 ( 5440 PWs) bands (ev): -24.9255 -24.9255 -24.9252 -24.9252 -8.6715 -8.6715 -8.6675 -8.6675 -8.4281 -8.4281 -8.4227 -8.4227 -8.3581 -8.3581 -8.3476 -8.3476 -4.5451 -4.5451 -4.5250 -4.5250 -1.5919 -1.5919 -1.5836 -1.5836 -1.5299 -1.5299 -1.3830 -1.3830 -1.2686 -1.2686 -1.2346 -1.2346 -1.2060 -1.2060 -1.1900 -1.1900 -1.0189 -1.0189 -0.9078 -0.9078 0.9382 0.9382 1.0059 1.0059 3.2431 3.2431 3.3222 3.3222 4.5061 4.5061 4.6626 4.6626 7.2114 7.2114 7.5739 7.5739 8.8464 8.8464 8.9413 8.9413 10.2213 10.2213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5436 PWs) bands (ev): -24.9241 -24.9241 -24.9236 -24.9236 -8.6746 -8.6746 -8.6684 -8.6684 -8.4458 -8.4458 -8.4307 -8.4307 -8.3661 -8.3661 -8.3469 -8.3469 -4.4343 -4.4343 -4.4215 -4.4215 -1.5941 -1.5941 -1.5743 -1.5743 -1.5455 -1.5455 -1.3092 -1.3092 -1.2627 -1.2627 -1.2316 -1.2316 -1.2141 -1.2141 -1.1911 -1.1911 -0.9669 -0.9669 -0.7684 -0.7684 0.7862 0.7862 0.8454 0.8454 2.3725 2.3725 2.7173 2.7173 4.8365 4.8365 4.8402 4.8402 7.2631 7.2631 7.2687 7.2687 9.5853 9.5854 9.6310 9.6310 10.0639 10.0639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1378 ( 5448 PWs) bands (ev): -24.9240 -24.9240 -24.9238 -24.9238 -8.6737 -8.6737 -8.6690 -8.6690 -8.4428 -8.4428 -8.4337 -8.4337 -8.3615 -8.3615 -8.3519 -8.3519 -4.4342 -4.4342 -4.4214 -4.4214 -1.5942 -1.5942 -1.5743 -1.5743 -1.5455 -1.5455 -1.3092 -1.3092 -1.2627 -1.2627 -1.2318 -1.2318 -1.2141 -1.2141 -1.1910 -1.1910 -0.9670 -0.9670 -0.7684 -0.7684 0.7862 0.7862 0.8455 0.8455 2.4481 2.4481 2.6329 2.6329 4.8481 4.8481 4.8527 4.8527 7.1654 7.1654 7.1735 7.1735 9.9913 9.9914 10.0614 10.0614 10.4255 10.4256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7847 ev ! total energy = -455.31394008 Ry Harris-Foulkes estimate = -455.31394008 Ry estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -235.59356850 Ry hartree contribution = 156.10435585 Ry xc contribution = -139.96211074 Ry ewald contribution = -235.86261668 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 9 iterations Writing output data file KZnAs.save init_run : 1.06s CPU 1.14s WALL ( 1 calls) electrons : 22.82s CPU 23.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.73s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 18.40s CPU 18.70s WALL ( 10 calls) sum_band : 3.51s CPU 3.55s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.89s CPU 0.92s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 294 calls) cegterg : 17.49s CPU 17.68s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.63s WALL ( 140 calls) addusdens : 0.69s CPU 0.70s WALL ( 10 calls) Called by *egterg: h_psi : 11.10s CPU 11.33s WALL ( 629 calls) s_psi : 0.81s CPU 0.77s WALL ( 629 calls) g_psi : 0.04s CPU 0.03s WALL ( 475 calls) cdiaghg : 4.25s CPU 4.26s WALL ( 601 calls) cegterg:over : 0.64s CPU 0.64s WALL ( 475 calls) cegterg:upda : 0.56s CPU 0.56s WALL ( 475 calls) cegterg:last : 0.17s CPU 0.18s WALL ( 140 calls) cdiaghg:chol : 0.24s CPU 0.25s WALL ( 601 calls) cdiaghg:inve : 0.16s CPU 0.16s WALL ( 601 calls) cdiaghg:para : 0.30s CPU 0.26s WALL ( 1202 calls) Called by h_psi: h_psi:vloc : 9.32s CPU 9.53s WALL ( 629 calls) h_psi:vnl : 1.72s CPU 1.75s WALL ( 629 calls) add_vuspsi : 0.88s CPU 0.90s WALL ( 629 calls) General routines calbec : 1.14s CPU 1.13s WALL ( 769 calls) fft : 0.08s CPU 0.10s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 10.34s CPU 10.55s WALL ( 112180 calls) interpolate : 0.03s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 3.91s CPU 3.79s WALL ( 112564 calls) PWSCF : 26.83s CPU 28.28s WALL This run was terminated on: 13: 9:50 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=