Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:39:20 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 39 25 7 2752 1425 215 Max 41 26 8 2759 1446 226 Sum 1417 913 253 99141 51601 7821 bravais-lattice index = 14 lattice parameter (alat) = 8.5794 a.u. unit-cell volume = 1264.8183 (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)= 8.579356 celldm(2)= 1.000000 celldm(3)= 2.312775 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 2.312775 ) 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 0.432381 ) PseudoPot. # 1 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. # 2 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. # 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 K 9.00 39.09830 K( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( -1.1563877 ) 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 ) ( 1.1563877 ) 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 ) ( -1.1563877 ) 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 ) ( -1.1563877 ) 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 ) ( 1.1563877 ) 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 ) ( 1.1563877 ) 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 ) ( 1.1563877 ) 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 ) ( -1.1563877 ) 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 ) ( 1.1563877 ) 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 ) ( 1.1563877 ) 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 ) ( -1.1563877 ) 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 ) ( -1.1563877 ) 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= 10 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 0.1441270), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1441270), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1441270), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1441270), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1441270), wk = 0.1600000 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 = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 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 Dense grid: 99141 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 51601 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 390, 62) NL pseudopotentials 0.61 Mb ( 195, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2754) G-vector shells 0.01 Mb ( 1330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 390, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.95433, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 5.1 total cpu time spent up to now is 8.2 secs total energy = -454.16395113 Ry Harris-Foulkes estimate = -454.21085214 Ry estimated scf accuracy < 0.09552302 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 4.1 total cpu time spent up to now is 10.6 secs total energy = -454.17797606 Ry Harris-Foulkes estimate = -454.19559000 Ry estimated scf accuracy < 0.02889964 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-05, avg # of iterations = 5.2 total cpu time spent up to now is 12.9 secs total energy = -454.18563987 Ry Harris-Foulkes estimate = -454.18966825 Ry estimated scf accuracy < 0.00809561 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 4.0 total cpu time spent up to now is 15.0 secs total energy = -454.18767545 Ry Harris-Foulkes estimate = -454.18784214 Ry estimated scf accuracy < 0.00055088 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 3.6 total cpu time spent up to now is 17.2 secs total energy = -454.18778401 Ry Harris-Foulkes estimate = -454.18778346 Ry estimated scf accuracy < 0.00000537 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.9 total cpu time spent up to now is 19.5 secs total energy = -454.18778692 Ry Harris-Foulkes estimate = -454.18778675 Ry estimated scf accuracy < 0.00000027 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-10, avg # of iterations = 3.2 total cpu time spent up to now is 21.7 secs total energy = -454.18778704 Ry Harris-Foulkes estimate = -454.18778703 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6373 PWs) bands (ev): -25.6317 -25.6317 -25.6314 -25.6314 -9.3203 -9.3203 -9.3017 -9.3017 -9.0733 -9.0733 -9.0444 -9.0444 -9.0268 -9.0268 -9.0251 -9.0251 -4.7516 -4.7516 -4.5595 -4.5595 -2.3663 -2.3663 -2.3634 -2.3634 -2.2153 -2.2153 -2.2004 -2.2004 -2.0656 -2.0656 -2.0622 -2.0622 -1.9142 -1.9142 -1.9105 -1.9105 -1.8440 -1.8440 -1.8116 -1.8116 2.1602 2.1602 3.5724 3.5724 4.6220 4.6220 4.8079 4.8079 5.0044 5.0044 5.1823 5.1823 5.5354 5.5354 5.6243 5.6243 6.8573 6.8573 8.4978 8.4978 8.5486 8.5486 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 0.1441 ( 6420 PWs) bands (ev): -25.6317 -25.6317 -25.6315 -25.6315 -9.3153 -9.3153 -9.3061 -9.3061 -9.0667 -9.0667 -9.0523 -9.0523 -9.0264 -9.0264 -9.0255 -9.0255 -4.7046 -4.7046 -4.6086 -4.6086 -2.3656 -2.3656 -2.3642 -2.3642 -2.2119 -2.2119 -2.2045 -2.2045 -2.0648 -2.0648 -2.0631 -2.0631 -1.9133 -1.9133 -1.9115 -1.9115 -1.8371 -1.8371 -1.8211 -1.8211 2.4303 2.4303 3.0980 3.0980 4.6599 4.6599 4.7459 4.7459 5.0462 5.0462 5.1349 5.1349 5.6505 5.6505 5.6536 5.6536 7.4541 7.4541 8.5994 8.5995 8.6692 8.7957 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 0.2309-0.0000 ( 6428 PWs) bands (ev): -25.6302 -25.6302 -25.6299 -25.6299 -9.3239 -9.3239 -9.3128 -9.3128 -9.0743 -9.0743 -9.0558 -9.0558 -9.0417 -9.0417 -9.0397 -9.0397 -4.4887 -4.4887 -4.3586 -4.3586 -2.3426 -2.3426 -2.3417 -2.3417 -2.2198 -2.2198 -2.2111 -2.2111 -2.0297 -2.0297 -2.0277 -2.0277 -1.9196 -1.9196 -1.9184 -1.9184 -1.8289 -1.8289 -1.7977 -1.7977 2.4400 2.4400 2.5346 2.5346 2.6469 2.6469 3.7825 3.7825 4.2900 4.2900 4.3688 4.3688 6.7977 6.7977 6.9192 6.9192 7.4635 7.4635 7.9540 7.9540 9.0509 9.0509 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 0.2309 0.1441 ( 6441 PWs) bands (ev): -25.6302 -25.6302 -25.6300 -25.6300 -9.3209 -9.3209 -9.3153 -9.3153 -9.0693 -9.0693 -9.0596 -9.0596 -9.0420 -9.0420 -9.0413 -9.0413 -4.4565 -4.4565 -4.3915 -4.3915 -2.3424 -2.3424 -2.3420 -2.3420 -2.2177 -2.2177 -2.2134 -2.2134 -2.0293 -2.0293 -2.0283 -2.0283 -1.9194 -1.9194 -1.9188 -1.9188 -1.8219 -1.8219 -1.8064 -1.8064 2.4541 2.4541 2.5058 2.5058 2.8869 2.8869 3.4359 3.4359 4.3035 4.3035 4.3374 4.3374 6.9514 6.9514 6.9860 6.9860 7.6257 7.6257 8.3357 8.3357 8.5992 8.5992 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 0.4619-0.0000 ( 6452 PWs) bands (ev): -25.6277 -25.6277 -25.6274 -25.6274 -9.3358 -9.3358 -9.3343 -9.3343 -9.0875 -9.0875 -9.0859 -9.0859 -9.0517 -9.0517 -9.0414 -9.0414 -3.9867 -3.9867 -3.9521 -3.9521 -2.2954 -2.2954 -2.2941 -2.2941 -2.2008 -2.2008 -2.1972 -2.1972 -1.9625 -1.9625 -1.9594 -1.9594 -1.9221 -1.9221 -1.9191 -1.9191 -1.7332 -1.7332 -1.7063 -1.7063 0.4698 0.4698 0.6317 0.6317 3.4905 3.4905 3.5862 3.5862 3.7610 3.7610 4.2307 4.2307 6.3438 6.3438 6.3735 6.3735 6.8587 6.8587 7.6673 7.6673 8.3724 8.3724 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 0.4619 0.1441 ( 6460 PWs) bands (ev): -25.6277 -25.6277 -25.6275 -25.6275 -9.3353 -9.3353 -9.3345 -9.3345 -9.0868 -9.0868 -9.0860 -9.0860 -9.0497 -9.0497 -9.0445 -9.0445 -3.9780 -3.9780 -3.9607 -3.9607 -2.2951 -2.2951 -2.2945 -2.2945 -2.1999 -2.1999 -2.1981 -2.1981 -1.9618 -1.9618 -1.9602 -1.9602 -1.9214 -1.9214 -1.9200 -1.9200 -1.7264 -1.7264 -1.7130 -1.7130 0.5062 0.5062 0.5867 0.5867 3.5461 3.5461 3.5869 3.5869 3.8456 3.8456 4.0986 4.0986 6.4243 6.4243 6.4969 6.4969 6.7388 6.7388 7.0344 7.0344 9.1389 9.1389 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 = 0.2000 0.3464-0.0000 ( 6453 PWs) bands (ev): -25.6283 -25.6283 -25.6278 -25.6278 -9.3319 -9.3319 -9.3288 -9.3288 -9.0792 -9.0792 -9.0782 -9.0782 -9.0567 -9.0567 -9.0455 -9.0455 -4.0903 -4.0903 -4.0463 -4.0463 -2.3161 -2.3161 -2.3065 -2.3065 -2.2417 -2.2417 -2.1566 -2.1566 -1.9974 -1.9974 -1.9631 -1.9631 -1.9267 -1.9267 -1.9221 -1.9221 -1.7833 -1.7833 -1.7245 -1.7245 1.0653 1.0653 1.1567 1.1567 2.9823 2.9823 3.2406 3.2406 3.3551 3.3551 4.1610 4.1610 6.8769 6.8769 7.6925 7.6925 7.8005 7.8005 8.2416 8.2416 8.5679 8.5679 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 = 0.2000 0.3464 0.1441 ( 6448 PWs) bands (ev): -25.6281 -25.6281 -25.6279 -25.6279 -9.3311 -9.3311 -9.3294 -9.3294 -9.0785 -9.0785 -9.0776 -9.0776 -9.0548 -9.0548 -9.0490 -9.0490 -4.0805 -4.0805 -4.0559 -4.0559 -2.3160 -2.3160 -2.3066 -2.3066 -2.2417 -2.2417 -2.1567 -2.1567 -1.9974 -1.9974 -1.9631 -1.9631 -1.9266 -1.9266 -1.9224 -1.9224 -1.7803 -1.7803 -1.7280 -1.7280 1.0633 1.0633 1.1540 1.1540 2.9957 2.9957 3.2006 3.2006 3.5553 3.5553 3.9459 3.9459 6.9076 6.9076 7.3189 7.3189 8.0617 8.0617 8.3611 8.3611 8.8640 8.8640 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 = 0.2000 0.5774-0.0000 ( 6463 PWs) bands (ev): -25.6270 -25.6270 -25.6266 -25.6266 -9.3389 -9.3389 -9.3381 -9.3381 -9.0927 -9.0927 -9.0867 -9.0867 -9.0597 -9.0597 -9.0481 -9.0481 -3.8310 -3.8310 -3.7935 -3.7935 -2.2983 -2.2983 -2.2821 -2.2821 -2.2662 -2.2662 -2.0686 -2.0686 -1.9633 -1.9633 -1.9436 -1.9436 -1.9286 -1.9286 -1.9191 -1.9191 -1.6940 -1.6940 -1.5490 -1.5490 0.1994 0.1994 0.3277 0.3277 2.3775 2.3775 2.6658 2.6658 4.1309 4.1309 4.2956 4.2956 6.2493 6.2493 6.9463 6.9463 8.0420 8.0420 8.4181 8.4181 9.1481 9.2823 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 = 0.2000 0.5774 0.1441 ( 6457 PWs) bands (ev): -25.6269 -25.6269 -25.6267 -25.6267 -9.3389 -9.3389 -9.3379 -9.3379 -9.0912 -9.0912 -9.0879 -9.0879 -9.0571 -9.0571 -9.0513 -9.0513 -3.8281 -3.8281 -3.7964 -3.7964 -2.2983 -2.2983 -2.2822 -2.2822 -2.2662 -2.2662 -2.0687 -2.0687 -1.9633 -1.9633 -1.9437 -1.9437 -1.9286 -1.9286 -1.9192 -1.9192 -1.6939 -1.6939 -1.5490 -1.5490 0.2111 0.2111 0.3151 0.3151 2.4064 2.4064 2.6274 2.6274 4.1959 4.1959 4.2864 4.2864 6.2610 6.2610 6.5751 6.5751 8.2313 8.2313 8.4109 8.4109 9.4516 9.4517 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 5.3592 ev ! total energy = -454.18778705 Ry Harris-Foulkes estimate = -454.18778705 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -251.21978090 Ry hartree contribution = 162.48462384 Ry xc contribution = -141.40481667 Ry ewald contribution = -224.04781332 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KZnSb.save init_run : 1.02s CPU 1.10s WALL ( 1 calls) electrons : 19.46s CPU 19.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.61s CPU 0.63s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 14.94s CPU 15.16s WALL ( 9 calls) sum_band : 3.30s CPU 3.32s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.25s CPU 1.28s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 190 calls) cegterg : 13.90s CPU 14.11s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.59s WALL ( 90 calls) addusdens : 1.03s CPU 1.04s WALL ( 9 calls) Called by *egterg: h_psi : 8.73s CPU 8.93s WALL ( 464 calls) s_psi : 0.73s CPU 0.76s WALL ( 464 calls) g_psi : 0.01s CPU 0.02s WALL ( 364 calls) cdiaghg : 3.53s CPU 3.39s WALL ( 444 calls) cegterg:over : 0.48s CPU 0.52s WALL ( 364 calls) cegterg:upda : 0.45s CPU 0.49s WALL ( 364 calls) cegterg:last : 0.11s CPU 0.14s WALL ( 90 calls) cdiaghg:chol : 0.22s CPU 0.20s WALL ( 444 calls) cdiaghg:inve : 0.12s CPU 0.13s WALL ( 444 calls) cdiaghg:para : 0.17s CPU 0.21s WALL ( 888 calls) Called by h_psi: h_psi:vloc : 7.09s CPU 7.29s WALL ( 464 calls) h_psi:vnl : 1.62s CPU 1.61s WALL ( 464 calls) add_vuspsi : 0.88s CPU 0.87s WALL ( 464 calls) General routines calbec : 1.02s CPU 0.97s WALL ( 554 calls) fft : 0.10s CPU 0.10s WALL ( 273 calls) ffts : 0.00s CPU 0.02s WALL ( 72 calls) fftw : 7.86s CPU 8.04s WALL ( 74656 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 2.57s CPU 2.69s WALL ( 75001 calls) PWSCF : 23.84s CPU 24.94s WALL This run was terminated on: 19:39:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=