Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:50: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 1205 1205 173 Max 36 36 10 1212 1212 180 Sum 2539 2539 703 86913 86913 12669 bravais-lattice index = 14 lattice parameter (alat) = 13.5834 a.u. unit-cell volume = 1819.2833 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 13.583350 celldm(2)= 1.000000 celldm(3)= 0.838203 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 0.838203 ) 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 1.193029 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 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 ) ( -0.4191013 ) 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 ) ( 0.4191013 ) 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 ) ( -0.4191013 ) 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 ) ( -0.4191013 ) 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 ) ( 0.4191013 ) 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 ) ( 0.4191013 ) 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 ) ( 0.4191013 ) 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 ) ( -0.4191013 ) 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 ) ( 0.4191013 ) 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 ) ( 0.4191013 ) 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 ) ( -0.4191013 ) 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 ) ( -0.4191013 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2982573), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5965145), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2982573), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5965145), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2982573), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5965145), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2982573), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5965145), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 86913 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 324, 76) NL pseudopotentials 0.46 Mb ( 162, 186) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1207) G-vector shells 0.00 Mb ( 539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 324, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.43 Mb ( 186, 2, 76) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 63.96115, renormalised to 64.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 47.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 2.7 total cpu time spent up to now is 10.5 secs total energy = -270.99362524 Ry Harris-Foulkes estimate = -271.22148424 Ry estimated scf accuracy < 0.35109135 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 5.7 total cpu time spent up to now is 15.6 secs total energy = -270.97261143 Ry Harris-Foulkes estimate = -271.24547363 Ry estimated scf accuracy < 0.59180598 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 4.2 total cpu time spent up to now is 19.9 secs total energy = -271.09257216 Ry Harris-Foulkes estimate = -271.17632195 Ry estimated scf accuracy < 0.27919917 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.8 secs total energy = -271.13142518 Ry Harris-Foulkes estimate = -271.13124710 Ry estimated scf accuracy < 0.00140845 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 7.3 total cpu time spent up to now is 28.9 secs total energy = -271.13336225 Ry Harris-Foulkes estimate = -271.13370058 Ry estimated scf accuracy < 0.00108149 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 1.8 total cpu time spent up to now is 31.6 secs total energy = -271.13343936 Ry Harris-Foulkes estimate = -271.13346051 Ry estimated scf accuracy < 0.00006571 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.2 total cpu time spent up to now is 35.5 secs total energy = -271.13346607 Ry Harris-Foulkes estimate = -271.13346794 Ry estimated scf accuracy < 0.00000483 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 3.0 total cpu time spent up to now is 39.3 secs total energy = -271.13346735 Ry Harris-Foulkes estimate = -271.13346781 Ry estimated scf accuracy < 0.00000131 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 2.1 total cpu time spent up to now is 42.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10861 PWs) bands (ev): -20.5561 -20.5561 -20.5485 -20.5485 -7.1906 -7.1906 -7.1463 -7.1463 -5.9416 -5.9416 -5.2837 -5.2837 -5.2252 -5.2252 -5.2199 -5.2199 -5.1488 -5.1488 -4.7639 -4.7639 -4.7404 -4.7404 -4.6781 -4.6781 -4.6483 -4.6483 -4.5500 -4.5500 2.2490 2.2490 2.9560 2.9560 3.2716 3.2716 3.3399 3.3399 3.9033 3.9033 4.5435 4.5435 4.5488 4.5488 4.6999 4.6999 4.7336 4.7336 4.9916 4.9916 4.9966 4.9966 5.2739 5.2739 5.4464 5.4464 6.2043 6.2043 6.6675 6.6675 6.8344 6.8344 7.3072 7.3072 7.4328 7.4328 7.4741 7.4741 8.5703 8.5703 8.6020 8.6020 9.3660 9.3660 9.4109 9.4109 10.2946 10.2946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0452 0.0452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2983 ( 10886 PWs) bands (ev): -20.5548 -20.5548 -20.5494 -20.5494 -7.1913 -7.1913 -7.1635 -7.1635 -5.8498 -5.8498 -5.3738 -5.3738 -5.2231 -5.2231 -5.1841 -5.1841 -5.0515 -5.0515 -4.8059 -4.8059 -4.7176 -4.7176 -4.6891 -4.6891 -4.6887 -4.6887 -4.6255 -4.6255 2.5686 2.5686 3.0528 3.0528 3.4148 3.4148 3.4637 3.4637 4.0558 4.0558 4.0867 4.0867 4.0903 4.0903 4.4382 4.4382 4.4953 4.4953 5.0256 5.0256 5.1285 5.1285 5.6630 5.6630 6.0359 6.0359 6.2208 6.2208 6.3674 6.3674 7.1100 7.1100 7.2485 7.2485 7.3939 7.3939 7.5965 7.5965 8.7343 8.7343 8.7671 8.7671 9.4687 9.4687 9.4732 9.4733 10.2601 10.2602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7786 0.7786 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5965 ( 10850 PWs) bands (ev): -20.5519 -20.5519 -20.5519 -20.5519 -7.1861 -7.1861 -7.1861 -7.1861 -5.6340 -5.6340 -5.6340 -5.6340 -5.1386 -5.1386 -5.1386 -5.1386 -4.8373 -4.8373 -4.8373 -4.8373 -4.7579 -4.7579 -4.7579 -4.7579 -4.7432 -4.7432 -4.7432 -4.7432 3.1382 3.1382 3.1382 3.1382 3.7023 3.7023 3.7023 3.7023 3.7089 3.7089 3.7089 3.7089 4.4193 4.4193 4.4193 4.4193 4.6093 4.6093 4.6093 4.6093 4.6516 4.6516 4.6516 4.6516 6.7342 6.7342 6.7342 6.7342 7.0356 7.0356 7.0356 7.0356 7.2278 7.2278 7.2278 7.2278 8.9618 8.9618 8.9618 8.9618 9.1319 9.1319 9.1319 9.1319 9.1779 9.1779 9.1779 9.1779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9416 0.9416 0.9416 0.9416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10852 PWs) bands (ev): -20.5550 -20.5550 -20.5494 -20.5494 -7.1966 -7.1966 -7.1733 -7.1733 -5.9404 -5.9404 -5.4095 -5.4095 -5.2958 -5.2958 -5.1146 -5.1146 -5.0275 -5.0275 -4.9180 -4.9180 -4.7763 -4.7763 -4.6180 -4.6180 -4.5441 -4.5441 -4.4586 -4.4586 2.5502 2.5502 2.9410 2.9410 3.0794 3.0794 3.4412 3.4412 4.0283 4.0283 4.4953 4.4953 4.5309 4.5309 4.5939 4.5939 4.7074 4.7074 4.7636 4.7636 4.9486 4.9486 5.3998 5.3998 5.4297 5.4297 5.6395 5.6395 5.9731 5.9731 6.9116 6.9116 7.0290 7.0290 7.2371 7.2371 7.2672 7.2672 8.8587 8.8587 9.5119 9.5119 9.5357 9.5357 9.5920 9.5920 10.4163 10.4164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8906 0.8906 0.4708 0.4708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2983 ( 10859 PWs) bands (ev): -20.5540 -20.5540 -20.5500 -20.5500 -7.1991 -7.1991 -7.1836 -7.1836 -5.8445 -5.8445 -5.4645 -5.4645 -5.3154 -5.3154 -5.1527 -5.1527 -4.9934 -4.9934 -4.7968 -4.7968 -4.7637 -4.7637 -4.6818 -4.6818 -4.5876 -4.5876 -4.5134 -4.5134 2.8125 2.8125 3.0701 3.0701 3.4293 3.4293 3.5737 3.5737 3.8548 3.8548 3.9445 3.9445 4.1268 4.1268 4.4318 4.4318 4.5943 4.5943 4.8766 4.8766 5.1284 5.1284 5.7149 5.7149 5.7922 5.7922 5.8634 5.8634 6.0671 6.0671 6.4769 6.4769 6.7932 6.7932 7.1387 7.1387 8.0184 8.0184 8.9795 8.9795 9.4345 9.4345 9.5117 9.5117 9.5941 9.5941 10.3036 10.3036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5965 ( 10882 PWs) bands (ev): -20.5518 -20.5518 -20.5518 -20.5518 -7.1979 -7.1979 -7.1979 -7.1979 -5.6442 -5.6442 -5.6442 -5.6442 -5.2187 -5.2187 -5.2187 -5.2187 -4.9130 -4.9130 -4.9130 -4.9130 -4.6854 -4.6854 -4.6854 -4.6854 -4.6007 -4.6007 -4.6007 -4.6007 3.3150 3.3150 3.3150 3.3150 3.4925 3.4925 3.4925 3.4925 3.7979 3.7979 3.7979 3.7979 4.3877 4.3877 4.3877 4.3877 4.6110 4.6110 4.6110 4.6110 4.7615 4.7615 4.7615 4.7615 6.1750 6.1750 6.1750 6.1750 6.5384 6.5384 6.5384 6.5384 7.0701 7.0701 7.0701 7.0701 9.0238 9.0238 9.0238 9.0238 9.3436 9.3436 9.3436 9.3436 9.4716 9.4716 9.4716 9.4716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10866 PWs) bands (ev): -20.5534 -20.5534 -20.5509 -20.5509 -7.2045 -7.2045 -7.1973 -7.1973 -5.9380 -5.9380 -5.4847 -5.4847 -5.2964 -5.2964 -5.1078 -5.1078 -5.0615 -5.0615 -4.7844 -4.7844 -4.7740 -4.7740 -4.7459 -4.7459 -4.4517 -4.4517 -4.3601 -4.3601 2.6141 2.6141 2.9233 2.9233 3.4626 3.4626 3.6424 3.6424 3.9737 3.9737 4.1689 4.1689 4.5202 4.5202 4.5927 4.5927 4.6611 4.6611 4.7177 4.7177 4.8820 4.8820 4.9704 4.9704 5.1386 5.1386 5.5701 5.5701 5.6900 5.6900 6.6546 6.6546 6.9066 6.9066 7.2344 7.2344 7.2389 7.2389 9.1394 9.1394 9.6684 9.6684 9.6852 9.6852 10.1803 10.1803 10.6960 10.6960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9088 0.9088 0.8775 0.8775 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 0.2983 ( 10862 PWs) bands (ev): -20.5529 -20.5529 -20.5511 -20.5511 -7.2082 -7.2082 -7.2015 -7.2015 -5.8401 -5.8401 -5.5108 -5.5108 -5.3926 -5.3926 -5.1663 -5.1663 -4.9802 -4.9802 -4.7633 -4.7633 -4.7159 -4.7159 -4.6720 -4.6720 -4.5577 -4.5577 -4.4182 -4.4182 2.8188 2.8188 3.3442 3.3442 3.6474 3.6474 3.7164 3.7164 3.7979 3.7979 3.8279 3.8279 4.1410 4.1410 4.2589 4.2589 4.3417 4.3417 4.9013 4.9013 5.1173 5.1173 5.2824 5.2824 5.7098 5.7098 5.7702 5.7702 5.8867 5.8867 6.0751 6.0751 6.4499 6.4499 7.0404 7.0404 8.2853 8.2853 9.2319 9.2319 9.4010 9.4010 9.6041 9.6041 10.0264 10.0264 10.2283 10.2283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5965 ( 10868 PWs) bands (ev): -20.5518 -20.5518 -20.5518 -20.5518 -7.2094 -7.2094 -7.2094 -7.2094 -5.6537 -5.6537 -5.6537 -5.6537 -5.2829 -5.2829 -5.2829 -5.2829 -4.9395 -4.9395 -4.9395 -4.9395 -4.6319 -4.6319 -4.6319 -4.6319 -4.5044 -4.5044 -4.5044 -4.5044 3.2087 3.2087 3.2087 3.2087 3.6589 3.6589 3.6589 3.6589 3.9287 3.9287 3.9287 3.9287 4.3638 4.3638 4.3638 4.3638 4.5919 4.5919 4.5919 4.5919 4.8433 4.8433 4.8433 4.8433 5.7238 5.7238 5.7238 5.7238 5.9829 5.9829 5.9829 5.9829 6.9999 6.9999 6.9999 6.9999 9.0019 9.0019 9.0019 9.0019 9.5730 9.5730 9.5730 9.5730 9.8424 9.8424 9.8424 9.8424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10875 PWs) bands (ev): -20.5534 -20.5534 -20.5509 -20.5509 -7.2087 -7.2087 -7.1925 -7.1925 -5.9318 -5.9318 -5.5147 -5.5147 -5.3119 -5.3119 -5.1267 -5.1267 -4.9198 -4.9198 -4.8870 -4.8870 -4.8256 -4.8256 -4.6173 -4.6173 -4.4531 -4.4531 -4.4194 -4.4194 2.9216 2.9216 2.9378 2.9378 2.9957 2.9957 3.5574 3.5574 4.0310 4.0310 4.2061 4.2061 4.5061 4.5061 4.5668 4.5668 4.7023 4.7023 4.7179 4.7179 4.9585 4.9585 5.1022 5.1022 5.4134 5.4134 5.5317 5.5317 5.6496 5.6496 6.3142 6.3142 6.7308 6.7308 7.1806 7.1806 7.4327 7.4327 9.3457 9.3457 9.6627 9.6627 9.6867 9.6867 9.8913 9.8913 10.3390 10.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2983 ( 10865 PWs) bands (ev): -20.5529 -20.5529 -20.5511 -20.5511 -7.2091 -7.2091 -7.2000 -7.2000 -5.8330 -5.8330 -5.5390 -5.5390 -5.4012 -5.4012 -5.1635 -5.1635 -4.9101 -4.9101 -4.8032 -4.8032 -4.7271 -4.7271 -4.6155 -4.6155 -4.5583 -4.5583 -4.4686 -4.4686 3.0884 3.0884 3.1771 3.1771 3.4047 3.4047 3.6888 3.6888 3.7473 3.7473 3.8105 3.8105 4.2027 4.2027 4.2538 4.2538 4.6479 4.6479 4.7465 4.7465 5.2318 5.2318 5.3602 5.3602 5.4707 5.4707 5.8146 5.8146 5.9842 5.9842 6.2483 6.2483 6.4590 6.4590 6.6197 6.6197 8.4517 8.4517 9.3528 9.3528 9.4446 9.4446 9.5494 9.5494 9.8268 9.8268 10.4814 10.4814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5965 ( 10850 PWs) bands (ev): -20.5518 -20.5518 -20.5518 -20.5518 -7.2098 -7.2098 -7.2085 -7.2085 -5.6811 -5.6811 -5.6000 -5.6000 -5.4133 -5.4133 -5.2229 -5.2229 -4.9244 -4.9244 -4.8063 -4.8063 -4.7150 -4.7150 -4.6351 -4.6351 -4.5588 -4.5588 -4.4696 -4.4696 3.2820 3.2820 3.3055 3.3055 3.5628 3.5628 3.6151 3.6151 3.9114 3.9114 3.9550 3.9550 4.1756 4.1756 4.2124 4.2124 4.7084 4.7084 4.7406 4.7406 4.8140 4.8140 4.8551 4.8551 5.7050 5.7050 5.7592 5.7592 6.1668 6.1668 6.2697 6.2697 6.6628 6.6628 6.7290 6.7290 9.0741 9.0741 9.1529 9.1529 9.5231 9.5231 9.5493 9.5493 9.7612 9.7612 9.7946 9.7946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2657 ev ! total energy = -271.13346757 Ry Harris-Foulkes estimate = -271.13346757 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 13.05352647 Ry hartree contribution = 24.04582889 Ry xc contribution = -92.98435532 Ry ewald contribution = -215.24815398 Ry smearing contrib. (-TS) = -0.00031363 Ry convergence has been achieved in 9 iterations Writing output data file BaZrSe3.save init_run : 1.82s CPU 1.95s WALL ( 1 calls) electrons : 37.86s CPU 38.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.34s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.84s CPU 33.34s WALL ( 10 calls) sum_band : 4.57s CPU 4.61s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.04s WALL ( 10 calls) newd : 0.42s CPU 0.43s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 252 calls) cegterg : 32.14s CPU 32.51s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.38s WALL ( 120 calls) addusdens : 0.20s CPU 0.21s WALL ( 10 calls) Called by *egterg: h_psi : 21.57s CPU 21.96s WALL ( 550 calls) s_psi : 0.79s CPU 0.79s WALL ( 550 calls) g_psi : 0.02s CPU 0.03s WALL ( 418 calls) cdiaghg : 7.68s CPU 7.71s WALL ( 526 calls) cegterg:over : 1.16s CPU 1.17s WALL ( 418 calls) cegterg:upda : 0.79s CPU 0.82s WALL ( 418 calls) cegterg:last : 0.38s CPU 0.35s WALL ( 130 calls) cdiaghg:chol : 0.32s CPU 0.35s WALL ( 526 calls) cdiaghg:inve : 0.22s CPU 0.22s WALL ( 526 calls) cdiaghg:para : 0.51s CPU 0.46s WALL ( 1052 calls) Called by h_psi: h_psi:vloc : 19.51s CPU 19.82s WALL ( 550 calls) h_psi:vnl : 2.03s CPU 2.09s WALL ( 550 calls) add_vuspsi : 0.93s CPU 0.98s WALL ( 550 calls) General routines calbec : 1.43s CPU 1.47s WALL ( 670 calls) fft : 0.07s CPU 0.08s WALL ( 192 calls) fftw : 22.38s CPU 22.59s WALL ( 122632 calls) Parallel routines fft_scatter : 13.66s CPU 13.75s WALL ( 122824 calls) PWSCF : 43.25s CPU 45.50s WALL This run was terminated on: 23:50:50 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=