Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:32:19 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 59 49 13 2191 1641 239 Max 60 50 14 2196 1652 242 Sum 4267 3559 979 157837 118593 17289 bravais-lattice index = 14 lattice parameter (alat) = 16.0294 a.u. unit-cell volume = 2482.8765 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 16.029412 celldm(2)= 1.000000 celldm(3)= 0.696100 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 0.696100 ) 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 1.436575 ) 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 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( -0.3480501 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3480501 ) 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 ) ( -0.3480501 ) 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 ) ( -0.3480501 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3480501 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3480501 ) 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 ) ( 0.3480501 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3480501 ) 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 ) ( 0.3480501 ) 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 ) ( 0.3480501 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3480501 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3480501 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3591437), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7182874), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3591437), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7182874), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3591437), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7182874), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 157837 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 118593 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 430, 98) NL pseudopotentials 1.29 Mb ( 215, 392) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2196) G-vector shells 0.01 Mb ( 1088) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 430, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.17 Mb ( 392, 2, 98) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 81.97470, renormalised to 82.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 60.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 12.6 secs total energy = -259.48653645 Ry Harris-Foulkes estimate = -260.19785986 Ry estimated scf accuracy < 0.90220876 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 7.6 total cpu time spent up to now is 23.0 secs total energy = -258.68553647 Ry Harris-Foulkes estimate = -262.05698410 Ry estimated scf accuracy < 14.25501481 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 6.2 total cpu time spent up to now is 32.9 secs total energy = -260.05237098 Ry Harris-Foulkes estimate = -260.09709504 Ry estimated scf accuracy < 0.09781950 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 6.3 total cpu time spent up to now is 42.7 secs total energy = -260.10447696 Ry Harris-Foulkes estimate = -260.11514137 Ry estimated scf accuracy < 0.03737758 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-05, avg # of iterations = 4.4 total cpu time spent up to now is 48.7 secs total energy = -260.10606203 Ry Harris-Foulkes estimate = -260.10990632 Ry estimated scf accuracy < 0.01587434 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 5.7 total cpu time spent up to now is 55.5 secs total energy = -260.10834209 Ry Harris-Foulkes estimate = -260.10851107 Ry estimated scf accuracy < 0.00065553 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.99E-07, avg # of iterations = 11.2 total cpu time spent up to now is 67.5 secs total energy = -260.10912911 Ry Harris-Foulkes estimate = -260.10934052 Ry estimated scf accuracy < 0.00114520 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-07, avg # of iterations = 4.7 total cpu time spent up to now is 73.0 secs total energy = -260.10913635 Ry Harris-Foulkes estimate = -260.10918638 Ry estimated scf accuracy < 0.00021486 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 7.6 total cpu time spent up to now is 81.3 secs total energy = -260.10919524 Ry Harris-Foulkes estimate = -260.10920537 Ry estimated scf accuracy < 0.00006183 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-08, avg # of iterations = 2.6 total cpu time spent up to now is 86.8 secs total energy = -260.10919481 Ry Harris-Foulkes estimate = -260.10920039 Ry estimated scf accuracy < 0.00002487 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 4.8 total cpu time spent up to now is 93.7 secs total energy = -260.10920119 Ry Harris-Foulkes estimate = -260.10920171 Ry estimated scf accuracy < 0.00000224 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.74E-09, avg # of iterations = 8.6 total cpu time spent up to now is 104.2 secs total energy = -260.10920221 Ry Harris-Foulkes estimate = -260.10920225 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 6.2 total cpu time spent up to now is 114.8 secs total energy = -260.10920226 Ry Harris-Foulkes estimate = -260.10920230 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 4.2 total cpu time spent up to now is 120.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14773 PWs) bands (ev): -4.6655 -4.6655 -2.8838 -2.8838 -0.8147 -0.8147 0.0307 0.0307 0.0321 0.0321 0.7225 0.7225 0.7306 0.7306 0.9729 0.9729 3.7678 3.7678 4.4428 4.4428 4.4984 4.4984 4.8565 4.8565 5.1977 5.1977 5.7480 5.7480 5.8933 5.8933 6.0197 6.0197 6.1729 6.1729 6.3643 6.3643 6.3814 6.3814 6.3922 6.3922 6.6251 6.6251 6.6294 6.6294 6.7483 6.7483 6.7904 6.7904 8.1013 8.1013 8.3570 8.3570 8.4068 8.4068 8.4378 8.4378 8.4533 8.4533 8.5377 8.5377 8.7974 8.7974 8.8239 8.8239 8.9693 8.9693 8.9894 8.9894 9.0802 9.0802 9.0883 9.0883 9.3088 9.3088 9.6344 9.6344 10.8055 10.8055 10.9247 10.9247 11.2991 11.2991 11.3562 11.3562 11.5884 11.5884 11.6536 11.6536 11.7460 11.7460 11.8806 11.8807 11.9211 11.9212 11.9689 11.9690 11.9695 11.9696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0818 0.0818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3591 ( 14785 PWs) bands (ev): -4.4700 -4.4700 -3.2459 -3.2459 -0.5894 -0.5894 0.1855 0.1855 0.1858 0.1858 0.6877 0.6877 0.7162 0.7162 0.7237 0.7237 4.1438 4.1438 4.1925 4.1925 4.3902 4.3902 5.0656 5.0656 5.1124 5.1124 5.1677 5.1677 5.6440 5.6440 6.4194 6.4194 6.4317 6.4317 6.5441 6.5441 6.6357 6.6357 6.7697 6.7697 6.9170 6.9170 6.9707 6.9707 6.9990 6.9990 7.0893 7.0893 7.1736 7.1736 7.9514 7.9514 8.0039 8.0039 8.0995 8.0995 8.2765 8.2765 8.3257 8.3257 8.5054 8.5054 8.9874 8.9874 9.1253 9.1253 9.1446 9.1446 9.3020 9.3020 9.3154 9.3154 9.5775 9.5775 9.9576 9.9576 10.2493 10.2493 10.7009 10.7009 10.7762 10.7762 11.1730 11.1730 11.6153 11.6154 11.6393 11.6394 11.6451 11.6451 11.6840 11.6840 11.6916 11.6916 11.7743 11.7744 11.7902 11.7902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.4333 0.4333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7183 ( 14810 PWs) bands (ev): -3.9322 -3.9322 -3.9322 -3.9322 0.0072 0.0072 0.0072 0.0072 0.5221 0.5221 0.5221 0.5221 0.5256 0.5256 0.5256 0.5256 4.2627 4.2627 4.2627 4.2627 4.3102 4.3102 4.3102 4.3102 5.9658 5.9658 5.9658 5.9658 6.0070 6.0070 6.0070 6.0070 6.5176 6.5176 6.5176 6.5176 6.5510 6.5510 6.5510 6.5510 6.8130 6.8130 6.8130 6.8130 7.5676 7.5676 7.5676 7.5676 7.5847 7.5847 7.5847 7.5847 7.7562 7.7562 7.7562 7.7562 7.9295 7.9295 7.9295 7.9295 8.0929 8.0929 8.0929 8.0929 9.3612 9.3612 9.3612 9.3612 9.3797 9.3797 9.3797 9.3797 10.2059 10.2059 10.2059 10.2059 10.8886 10.8886 10.8886 10.8886 10.9154 10.9154 10.9154 10.9154 10.9578 10.9578 10.9578 10.9578 11.7017 11.7018 11.7019 11.7019 11.7174 11.7175 11.7176 11.7177 11.9188 11.9189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14829 PWs) bands (ev): -4.6501 -4.6501 -2.8844 -2.8844 -0.7557 -0.7557 -0.2100 -0.2100 -0.0699 -0.0699 0.7962 0.7962 0.8008 0.8008 1.0786 1.0786 3.4551 3.4551 4.5961 4.5961 4.6658 4.6658 5.0743 5.0743 5.2864 5.2864 5.7714 5.7714 5.8412 5.8412 5.9878 5.9878 6.0469 6.0469 6.2284 6.2284 6.5691 6.5691 6.6542 6.6542 6.7826 6.7826 6.8835 6.8835 7.0080 7.0080 7.0557 7.0557 7.6949 7.6949 7.8078 7.8078 7.8469 7.8469 8.2233 8.2233 8.2820 8.2820 8.3725 8.3725 8.6656 8.6656 8.9652 8.9652 8.9837 8.9837 9.2203 9.2203 9.2527 9.2527 9.4130 9.4130 9.5343 9.5343 10.0479 10.0479 10.3823 10.3823 10.5780 10.5780 10.6295 10.6295 11.0169 11.0169 11.0398 11.0398 11.2918 11.2918 11.4465 11.4465 11.6979 11.6980 11.8182 11.8183 11.8605 11.8608 11.9382 11.9383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3591 ( 14828 PWs) bands (ev): -4.4572 -4.4572 -3.2444 -3.2444 -0.5216 -0.5216 -0.0281 -0.0281 0.0909 0.0909 0.7123 0.7123 0.7380 0.7380 0.8053 0.8053 4.1064 4.1064 4.3224 4.3224 4.5739 4.5739 4.9700 4.9700 5.2978 5.2978 5.5627 5.5627 5.6767 5.6767 5.8475 5.8475 6.2397 6.2397 6.4039 6.4039 6.7185 6.7185 6.8473 6.8473 6.9132 6.9132 7.0458 7.0458 7.1236 7.1236 7.2952 7.2952 7.4403 7.4403 7.5532 7.5532 7.9245 7.9245 8.0441 8.0441 8.1928 8.1928 8.2946 8.2946 8.3804 8.3804 8.8523 8.8523 9.1682 9.1682 9.2130 9.2130 9.4737 9.4737 9.5911 9.5911 9.8261 9.8261 10.0540 10.0540 10.3722 10.3722 10.4460 10.4460 10.5587 10.5587 10.7822 10.7822 10.8181 10.8181 11.3186 11.3186 11.3999 11.3999 11.5287 11.5287 11.5577 11.5577 11.7108 11.7109 11.9047 11.9049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3306 0.3306 0.0341 0.0341 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 0.3849-0.7183 ( 14808 PWs) bands (ev): -3.9252 -3.9252 -3.9252 -3.9252 0.0897 0.0897 0.0901 0.0901 0.3986 0.3986 0.4011 0.4011 0.4650 0.4650 0.4672 0.4672 4.3331 4.3331 4.3382 4.3382 4.8048 4.8048 4.8133 4.8133 5.7902 5.7902 5.8035 5.8035 5.9852 5.9852 6.0077 6.0077 6.1244 6.1244 6.1565 6.1565 6.3392 6.3392 6.3851 6.3851 6.8989 6.8989 6.9326 6.9326 7.0212 7.0212 7.0502 7.0502 7.5175 7.5175 7.5336 7.5336 7.7853 7.7853 7.7890 7.7890 8.3471 8.3471 8.4023 8.4023 8.6087 8.6087 8.6647 8.6647 9.3694 9.3694 9.3798 9.3798 9.4536 9.4536 9.4689 9.4689 10.0847 10.0847 10.1015 10.1015 10.6824 10.6824 10.7123 10.7123 10.7517 10.7517 10.7709 10.7709 11.2823 11.2823 11.2901 11.2902 11.4048 11.4048 11.4176 11.4176 11.4937 11.4938 11.4974 11.4974 11.7673 11.7724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9883 0.9883 0.8226 0.8226 0.5303 0.5303 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 = 0.3333 0.5774-0.0000 ( 14850 PWs) bands (ev): -4.6424 -4.6424 -2.8847 -2.8847 -0.5627 -0.5627 -0.5604 -0.5604 -0.0362 -0.0362 0.7368 0.7368 1.0259 1.0259 1.0291 1.0291 3.3295 3.3295 4.5712 4.5712 4.6483 4.6483 5.4714 5.4714 5.4908 5.4908 5.7393 5.7393 5.7937 5.7937 5.8969 5.8969 6.0310 6.0310 6.2234 6.2234 6.3351 6.3351 6.8526 6.8526 6.9135 6.9135 7.0003 7.0003 7.1119 7.1119 7.2479 7.2479 7.4852 7.4852 7.6269 7.6269 7.7413 7.7413 7.7941 7.7941 8.3449 8.3449 8.3655 8.3655 8.3892 8.3892 9.1195 9.1195 9.2587 9.2587 9.2602 9.2602 9.2861 9.2861 9.8449 9.8449 9.9305 9.9305 9.9368 9.9368 9.9686 9.9686 10.3295 10.3295 10.3862 10.3862 10.4694 10.4694 10.9152 10.9152 11.3711 11.3711 11.6070 11.6070 11.8623 11.8626 11.8845 11.8869 11.8911 11.8919 11.8968 11.9121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.3591 ( 14823 PWs) bands (ev): -4.4507 -4.4507 -3.2437 -3.2437 -0.3382 -0.3382 -0.3359 -0.3359 0.1076 0.1076 0.6816 0.6816 0.8143 0.8143 0.8169 0.8169 4.0767 4.0767 4.4433 4.4433 4.4877 4.4877 5.3730 5.3730 5.4020 5.4020 5.6266 5.6266 5.6841 5.6841 5.7074 5.7074 6.0104 6.0104 6.0987 6.0987 6.6425 6.6425 6.8940 6.8940 6.9636 6.9636 7.0498 7.0498 7.3066 7.3066 7.4966 7.4966 7.5075 7.5075 7.5814 7.5814 7.7875 7.7875 7.8425 7.8425 8.1369 8.1369 8.2225 8.2225 8.2671 8.2671 9.2594 9.2594 9.2872 9.2872 9.4169 9.4169 9.4449 9.4449 9.5487 9.5487 9.8491 9.8491 9.8510 9.8510 10.2359 10.2359 10.2853 10.2853 10.6797 10.6797 10.6808 10.6808 10.7949 10.7949 11.0909 11.0909 11.3094 11.3095 11.3228 11.3229 11.4132 11.4132 12.0137 12.0145 12.0538 12.0541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9988 0.9988 0.1624 0.1624 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 = 0.3333 0.5774-0.7183 ( 14832 PWs) bands (ev): -3.9217 -3.9217 -3.9217 -3.9217 0.2339 0.2339 0.2339 0.2339 0.2360 0.2360 0.2360 0.2360 0.4345 0.4345 0.4345 0.4345 4.7117 4.7117 4.7117 4.7117 4.7492 4.7492 4.7492 4.7492 5.7130 5.7130 5.7130 5.7130 5.9135 5.9135 5.9135 5.9135 6.0864 6.0864 6.0864 6.0864 6.1201 6.1201 6.1201 6.1201 6.9912 6.9912 6.9912 6.9912 7.0299 7.0299 7.0299 7.0299 7.2527 7.2527 7.2527 7.2527 8.3348 8.3348 8.3348 8.3348 8.4297 8.4297 8.4297 8.4297 8.6357 8.6357 8.6357 8.6357 9.4556 9.4556 9.4556 9.4556 9.4610 9.4610 9.4610 9.4610 9.6452 9.6452 9.6452 9.6452 10.8631 10.8631 10.8631 10.8631 11.2013 11.2013 11.2013 11.2013 11.2128 11.2128 11.2128 11.2128 11.3163 11.3163 11.3163 11.3163 11.4014 11.4014 11.4015 11.4015 11.4311 11.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7726 ev ! total energy = -260.10920229 Ry Harris-Foulkes estimate = -260.10920228 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 95.25274722 Ry hartree contribution = 6.99129731 Ry xc contribution = -153.47482056 Ry ewald contribution = -208.87729264 Ry smearing contrib. (-TS) = -0.00113361 Ry convergence has been achieved in 14 iterations Writing output data file Zr5Sb3Se.save init_run : 4.77s CPU 4.87s WALL ( 1 calls) electrons : 113.39s CPU 114.39s WALL ( 1 calls) Called by init_run: wfcinit : 4.39s CPU 4.44s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 100.66s CPU 101.53s WALL ( 14 calls) sum_band : 11.12s CPU 11.23s WALL ( 14 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 15 calls) v_h : 0.02s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.13s WALL ( 15 calls) newd : 1.32s CPU 1.33s WALL ( 15 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.19s WALL ( 261 calls) cegterg : 98.27s CPU 99.10s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.99s CPU 0.94s WALL ( 126 calls) addusdens : 0.52s CPU 0.53s WALL ( 14 calls) Called by *egterg: h_psi : 60.66s CPU 61.37s WALL ( 877 calls) s_psi : 3.56s CPU 3.55s WALL ( 877 calls) g_psi : 0.07s CPU 0.07s WALL ( 742 calls) cdiaghg : 27.94s CPU 27.98s WALL ( 868 calls) cegterg:over : 4.15s CPU 4.19s WALL ( 742 calls) cegterg:upda : 2.66s CPU 2.68s WALL ( 742 calls) cegterg:last : 1.24s CPU 1.26s WALL ( 161 calls) cdiaghg:chol : 1.13s CPU 1.13s WALL ( 868 calls) cdiaghg:inve : 0.78s CPU 0.81s WALL ( 868 calls) cdiaghg:para : 1.86s CPU 1.92s WALL ( 1736 calls) Called by h_psi: h_psi:vloc : 51.92s CPU 52.70s WALL ( 877 calls) h_psi:vnl : 8.63s CPU 8.58s WALL ( 877 calls) add_vuspsi : 4.16s CPU 4.16s WALL ( 877 calls) General routines calbec : 5.75s CPU 5.74s WALL ( 1003 calls) fft : 0.38s CPU 0.40s WALL ( 449 calls) ffts : 0.10s CPU 0.11s WALL ( 116 calls) fftw : 58.12s CPU 58.98s WALL ( 190304 calls) interpolate : 0.24s CPU 0.24s WALL ( 116 calls) Parallel routines fft_scatter : 38.44s CPU 39.14s WALL ( 190869 calls) PWSCF : 2m 3.24s CPU 2m 5.56s WALL This run was terminated on: 9:34:24 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=