Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:39: 5 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 31 20 5 2147 1116 167 Max 32 21 6 2162 1143 182 Sum 1147 745 211 77675 40569 6363 bravais-lattice index = 14 lattice parameter (alat) = 7.7290 a.u. unit-cell volume = 991.3151 (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)= 7.728979 celldm(2)= 1.000000 celldm(3)= 2.479218 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 2.479218 ) 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 0.403353 ) 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 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 ) ( -1.2396088 ) 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 ) ( 1.2396088 ) 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 ) ( -1.2396088 ) 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 ) ( -1.2396088 ) 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 ) ( 1.2396088 ) 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 ) ( 1.2396088 ) 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 ) ( 1.2396088 ) 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 ) ( -1.2396088 ) 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 ) ( 1.2396088 ) 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 ) ( 1.2396088 ) 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 ) ( -1.2396088 ) 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 ) ( -1.2396088 ) 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 0.1344510), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1344510), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1344510), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1344510), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1344510), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1344510), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1344510), 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: 77675 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 40569 G-vectors FFT dimensions: ( 36, 36, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 290, 62) NL pseudopotentials 0.45 Mb ( 145, 204) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2149) G-vector shells 0.01 Mb ( 1070) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.10 Mb ( 290, 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= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.95518, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 49.0 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 = 5.24E-04, avg # of iterations = 3.0 total cpu time spent up to now is 8.3 secs total energy = -442.39922741 Ry Harris-Foulkes estimate = -442.56746213 Ry estimated scf accuracy < 0.26161532 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-04, avg # of iterations = 4.7 total cpu time spent up to now is 11.0 secs total energy = -442.46505016 Ry Harris-Foulkes estimate = -442.52280678 Ry estimated scf accuracy < 0.11031614 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 2.7 total cpu time spent up to now is 13.2 secs total energy = -442.48855505 Ry Harris-Foulkes estimate = -442.48858931 Ry estimated scf accuracy < 0.00141445 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 6.6 total cpu time spent up to now is 16.9 secs total energy = -442.48904374 Ry Harris-Foulkes estimate = -442.48910225 Ry estimated scf accuracy < 0.00011748 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 2.7 total cpu time spent up to now is 19.3 secs total energy = -442.48906823 Ry Harris-Foulkes estimate = -442.48909191 Ry estimated scf accuracy < 0.00004841 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 2.1 total cpu time spent up to now is 21.5 secs total energy = -442.48908177 Ry Harris-Foulkes estimate = -442.48908204 Ry estimated scf accuracy < 0.00000294 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs total energy = -442.48908250 Ry Harris-Foulkes estimate = -442.48908246 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.2 total cpu time spent up to now is 26.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5063 PWs) bands (ev): -24.5750 -24.5750 -24.5741 -24.5741 -8.2753 -8.2753 -8.2217 -8.2217 -8.0233 -8.0233 -7.9688 -7.9688 -7.9382 -7.9382 -7.9359 -7.9359 -4.6920 -4.6920 -4.4163 -4.4163 -1.3145 -1.3145 -1.3092 -1.3092 -1.0764 -1.0764 -1.0531 -1.0531 -1.0212 -1.0212 -1.0154 -1.0154 -0.7749 -0.7749 -0.7685 -0.7685 -0.7181 -0.7181 -0.6719 -0.6719 2.8107 2.8107 4.1604 4.1604 5.7388 5.7388 5.7674 5.7674 5.8549 5.8549 5.8861 5.8861 6.7919 6.7919 7.5226 7.5226 8.2657 8.2657 9.9280 9.9280 10.1168 10.1174 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 0.1345 ( 5063 PWs) bands (ev): -24.5747 -24.5747 -24.5743 -24.5743 -8.2601 -8.2601 -8.2332 -8.2332 -8.0126 -8.0126 -7.9855 -7.9855 -7.9376 -7.9376 -7.9365 -7.9365 -4.6234 -4.6234 -4.4857 -4.4857 -1.3132 -1.3132 -1.3104 -1.3104 -1.0710 -1.0710 -1.0593 -1.0593 -1.0198 -1.0198 -1.0168 -1.0168 -0.7734 -0.7734 -0.7701 -0.7701 -0.7086 -0.7086 -0.6856 -0.6856 3.0787 3.0787 3.7229 3.7229 5.7667 5.7667 5.7959 5.7959 5.8247 5.8247 5.8552 5.8552 7.1872 7.1872 7.4840 7.4840 8.4840 8.4840 9.3209 9.3209 10.2596 10.2598 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 ( 5052 PWs) bands (ev): -24.5705 -24.5705 -24.5697 -24.5697 -8.2733 -8.2733 -8.2427 -8.2427 -8.0334 -8.0334 -7.9913 -7.9913 -7.9666 -7.9666 -7.9608 -7.9608 -4.4728 -4.4728 -4.2722 -4.2722 -1.2884 -1.2884 -1.2878 -1.2878 -1.0912 -1.0912 -1.0830 -1.0830 -0.9744 -0.9744 -0.9691 -0.9691 -0.7858 -0.7858 -0.7839 -0.7839 -0.7051 -0.7051 -0.6632 -0.6632 3.1743 3.1743 4.0078 4.0078 4.0575 4.0575 4.3113 4.3113 5.3206 5.3206 5.3600 5.3600 7.6507 7.6507 8.5184 8.5184 9.1122 9.1122 9.6769 9.6769 9.9643 9.9643 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 0.1345 ( 5061 PWs) bands (ev): -24.5703 -24.5703 -24.5699 -24.5699 -8.2645 -8.2645 -8.2492 -8.2492 -8.0232 -8.0232 -8.0012 -8.0012 -7.9667 -7.9667 -7.9647 -7.9647 -4.4227 -4.4227 -4.3224 -4.3224 -1.2883 -1.2883 -1.2880 -1.2880 -1.0891 -1.0891 -1.0850 -1.0850 -0.9733 -0.9733 -0.9707 -0.9707 -0.7856 -0.7856 -0.7846 -0.7846 -0.6957 -0.6957 -0.6749 -0.6749 3.3859 3.3859 3.8444 3.8444 4.0688 4.0688 4.1549 4.1549 5.3305 5.3305 5.3502 5.3502 8.0698 8.0698 8.5083 8.5083 9.0081 9.0081 9.3438 9.3438 10.0656 10.0656 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 ( 5066 PWs) bands (ev): -24.5616 -24.5616 -24.5609 -24.5609 -8.3067 -8.3067 -8.3030 -8.3030 -8.0581 -8.0581 -8.0505 -8.0505 -7.9880 -7.9880 -7.9623 -7.9623 -3.9821 -3.9821 -3.9223 -3.9223 -1.2247 -1.2247 -1.2215 -1.2215 -1.0889 -1.0889 -1.0837 -1.0837 -0.8924 -0.8924 -0.8877 -0.8877 -0.8012 -0.8012 -0.7932 -0.7932 -0.6449 -0.6449 -0.6052 -0.6052 1.9326 1.9326 2.0891 2.0891 4.0834 4.0834 4.5793 4.5793 4.6671 4.6671 4.6876 4.6876 8.0031 8.0031 8.0450 8.0450 8.3675 8.3675 9.1379 9.1379 9.4444 9.4444 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 0.1345 ( 5045 PWs) bands (ev): -24.5614 -24.5614 -24.5611 -24.5611 -8.3054 -8.3054 -8.3036 -8.3036 -8.0554 -8.0554 -8.0517 -8.0517 -7.9828 -7.9828 -7.9698 -7.9698 -3.9668 -3.9668 -3.9370 -3.9370 -1.2238 -1.2238 -1.2223 -1.2223 -1.0875 -1.0875 -1.0850 -1.0850 -0.8913 -0.8913 -0.8890 -0.8890 -0.7993 -0.7993 -0.7954 -0.7954 -0.6349 -0.6349 -0.6150 -0.6150 1.9657 1.9657 2.0431 2.0431 4.2331 4.2331 4.5325 4.5325 4.6016 4.6016 4.6469 4.6469 8.0509 8.0509 8.0995 8.0995 8.3717 8.3717 8.6258 8.6258 10.0869 10.0869 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 ( 5078 PWs) bands (ev): -24.5571 -24.5571 -24.5565 -24.5565 -8.3465 -8.3465 -8.3333 -8.3333 -8.0736 -8.0736 -8.0712 -8.0712 -7.9809 -7.9809 -7.9592 -7.9592 -3.7447 -3.7447 -3.6610 -3.6610 -1.1904 -1.1904 -1.1810 -1.1810 -1.0545 -1.0545 -1.0482 -1.0482 -0.8619 -0.8619 -0.8482 -0.8482 -0.7889 -0.7889 -0.7820 -0.7820 -0.5022 -0.5022 -0.4698 -0.4698 0.8841 0.8841 1.1344 1.1344 4.2667 4.2667 4.3847 4.3847 4.8287 4.8287 4.8905 4.8905 7.0787 7.0787 7.7728 7.7728 8.4271 8.4271 8.5853 8.5853 10.0488 10.0488 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 0.1345 ( 5068 PWs) bands (ev): -24.5570 -24.5570 -24.5566 -24.5566 -8.3430 -8.3430 -8.3364 -8.3364 -8.0728 -8.0728 -8.0716 -8.0716 -7.9760 -7.9760 -7.9651 -7.9651 -3.7238 -3.7238 -3.6820 -3.6820 -1.1881 -1.1881 -1.1834 -1.1834 -1.0529 -1.0529 -1.0497 -1.0497 -0.8586 -0.8586 -0.8518 -0.8518 -0.7872 -0.7872 -0.7839 -0.7839 -0.4936 -0.4936 -0.4774 -0.4774 0.9431 0.9431 1.0681 1.0681 4.2955 4.2955 4.3545 4.3545 4.8571 4.8571 4.8862 4.8862 7.2736 7.2736 7.7690 7.7690 8.1005 8.1005 8.2642 8.2642 10.9037 10.9038 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 ( 5048 PWs) bands (ev): -24.5638 -24.5638 -24.5631 -24.5631 -8.2892 -8.2892 -8.2839 -8.2839 -8.0465 -8.0465 -8.0371 -8.0371 -7.9955 -7.9955 -7.9681 -7.9681 -4.1111 -4.1111 -4.0230 -4.0230 -1.2588 -1.2588 -1.2393 -1.2393 -1.1118 -1.1118 -1.0598 -1.0598 -0.9341 -0.9341 -0.8899 -0.8899 -0.8023 -0.8023 -0.7967 -0.7967 -0.6686 -0.6686 -0.6244 -0.6244 2.6238 2.6238 2.6556 2.6556 3.8114 3.8114 4.3490 4.3490 4.4012 4.4012 4.5861 4.5861 8.4320 8.4320 8.5792 8.5792 9.2403 9.2403 9.4330 9.4330 9.9941 9.9941 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 0.1345 ( 5046 PWs) bands (ev): -24.5636 -24.5636 -24.5633 -24.5633 -8.2875 -8.2875 -8.2847 -8.2847 -8.0429 -8.0429 -8.0381 -8.0381 -7.9907 -7.9907 -7.9768 -7.9768 -4.0889 -4.0889 -4.0447 -4.0447 -1.2584 -1.2584 -1.2397 -1.2397 -1.1118 -1.1118 -1.0598 -1.0598 -0.9340 -0.9340 -0.8901 -0.8901 -0.8014 -0.8014 -0.7983 -0.7983 -0.6604 -0.6604 -0.6331 -0.6331 2.6270 2.6270 2.6421 2.6421 3.9698 3.9698 4.2674 4.2674 4.4101 4.4101 4.4748 4.4748 8.4359 8.4359 8.8228 8.8228 8.9743 8.9743 9.3942 9.3942 10.1818 10.1818 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 ( 5056 PWs) bands (ev): -24.5571 -24.5571 -24.5565 -24.5565 -8.3302 -8.3302 -8.3212 -8.3212 -8.0815 -8.0815 -8.0741 -8.0741 -7.9931 -7.9931 -7.9677 -7.9677 -3.7313 -3.7313 -3.6878 -3.6878 -1.2059 -1.2059 -1.1974 -1.1974 -1.1303 -1.1303 -0.9590 -0.9590 -0.8807 -0.8807 -0.8431 -0.8431 -0.8090 -0.8090 -0.7909 -0.7909 -0.5508 -0.5508 -0.4245 -0.4245 1.2673 1.2673 1.3944 1.3944 3.5141 3.5141 3.6300 3.6300 4.7110 4.7110 4.9485 4.9485 7.4957 7.4957 8.3096 8.3096 9.0308 9.0308 9.4525 9.4525 10.4732 10.4732 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 0.1345 ( 5052 PWs) bands (ev): -24.5569 -24.5569 -24.5566 -24.5566 -8.3279 -8.3279 -8.3231 -8.3231 -8.0800 -8.0800 -8.0755 -8.0755 -7.9871 -7.9871 -7.9744 -7.9744 -3.7216 -3.7216 -3.6973 -3.6973 -1.2057 -1.2057 -1.1976 -1.1976 -1.1303 -1.1303 -0.9591 -0.9591 -0.8804 -0.8804 -0.8433 -0.8433 -0.8090 -0.8090 -0.7914 -0.7914 -0.5493 -0.5493 -0.4250 -0.4250 1.2983 1.2983 1.3622 1.3622 3.5360 3.5360 3.5955 3.5955 4.7823 4.7823 4.9006 4.9006 7.5825 7.5825 7.9317 7.9317 9.3186 9.3186 9.4775 9.4775 10.6615 10.6615 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 ( 5052 PWs) bands (ev): -24.5549 -24.5549 -24.5543 -24.5543 -8.3295 -8.3295 -8.3221 -8.3221 -8.1083 -8.1083 -8.0931 -8.0931 -7.9945 -7.9945 -7.9715 -7.9715 -3.5935 -3.5935 -3.5713 -3.5713 -1.2076 -1.2076 -1.1859 -1.1859 -1.1494 -1.1494 -0.8832 -0.8832 -0.8745 -0.8745 -0.8407 -0.8407 -0.8202 -0.8202 -0.7967 -0.7967 -0.4365 -0.4365 -0.2247 -0.2247 1.1356 1.1356 1.1450 1.1450 2.6137 2.6137 2.9518 2.9518 5.1040 5.1040 5.1062 5.1062 7.6036 7.6036 7.6105 7.6105 9.9804 9.9804 9.9831 9.9831 10.5641 10.5641 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 0.1345 ( 5070 PWs) bands (ev): -24.5547 -24.5547 -24.5544 -24.5544 -8.3280 -8.3280 -8.3234 -8.3234 -8.1050 -8.1050 -8.0964 -8.0964 -7.9889 -7.9889 -7.9775 -7.9775 -3.5934 -3.5934 -3.5712 -3.5712 -1.2077 -1.2077 -1.1860 -1.1860 -1.1495 -1.1495 -0.8829 -0.8829 -0.8745 -0.8745 -0.8414 -0.8414 -0.8202 -0.8202 -0.7967 -0.7967 -0.4365 -0.4365 -0.2246 -0.2246 1.1356 1.1356 1.1450 1.1450 2.6941 2.6941 2.8633 2.8633 5.1097 5.1097 5.1125 5.1125 7.5346 7.5346 7.5436 7.5436 10.3465 10.3465 10.3561 10.3561 10.9094 10.9094 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 6.4943 ev ! total energy = -442.48908254 Ry Harris-Foulkes estimate = -442.48908254 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -228.86360405 Ry hartree contribution = 153.38465975 Ry xc contribution = -125.66229103 Ry ewald contribution = -241.34784720 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KZnP.save init_run : 1.06s CPU 1.20s WALL ( 1 calls) electrons : 21.92s CPU 22.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.75s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 17.29s CPU 17.55s WALL ( 9 calls) sum_band : 3.54s CPU 3.57s 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 : 1.08s CPU 1.12s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 266 calls) cegterg : 16.24s CPU 16.41s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.82s WALL ( 126 calls) addusdens : 0.80s CPU 0.81s WALL ( 9 calls) Called by *egterg: h_psi : 10.00s CPU 10.15s WALL ( 593 calls) s_psi : 0.92s CPU 0.93s WALL ( 593 calls) g_psi : 0.03s CPU 0.02s WALL ( 453 calls) cdiaghg : 4.24s CPU 4.28s WALL ( 565 calls) cegterg:over : 0.51s CPU 0.57s WALL ( 453 calls) cegterg:upda : 0.49s CPU 0.49s WALL ( 453 calls) cegterg:last : 0.19s CPU 0.16s WALL ( 126 calls) cdiaghg:chol : 0.30s CPU 0.26s WALL ( 565 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 565 calls) cdiaghg:para : 0.26s CPU 0.27s WALL ( 1130 calls) Called by h_psi: h_psi:vloc : 7.93s CPU 8.14s WALL ( 593 calls) h_psi:vnl : 2.04s CPU 1.99s WALL ( 593 calls) add_vuspsi : 1.15s CPU 1.08s WALL ( 593 calls) General routines calbec : 1.20s CPU 1.21s WALL ( 719 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 8.69s CPU 8.95s WALL ( 102456 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 3.13s CPU 3.22s WALL ( 102801 calls) PWSCF : 26.37s CPU 27.57s WALL This run was terminated on: 19:39:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=