Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:27: 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 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 58 48 13 2160 1614 235 Max 59 49 14 2165 1637 240 Sum 4243 3481 955 155689 116871 17085 bravais-lattice index = 14 lattice parameter (alat) = 15.9238 a.u. unit-cell volume = 2448.3091 (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)= 15.923776 celldm(2)= 1.000000 celldm(3)= 0.700160 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 0.700160 ) 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 1.428245 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 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 S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 ) ( 0.3500801 ) 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 0.3570611), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7141223), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3570611), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7141223), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3570611), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7141223), 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: 155689 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 116871 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 424, 98) NL pseudopotentials 1.40 Mb ( 212, 432) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2163) G-vector shells 0.01 Mb ( 1100) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.54 Mb ( 424, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.29 Mb ( 432, 2, 98) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 81.97479, renormalised to 82.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 67.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 10.7 secs total energy = -259.67538317 Ry Harris-Foulkes estimate = -260.40689886 Ry estimated scf accuracy < 0.94542799 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 6.9 total cpu time spent up to now is 18.7 secs total energy = -259.02824381 Ry Harris-Foulkes estimate = -262.01802435 Ry estimated scf accuracy < 11.69941121 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 5.4 total cpu time spent up to now is 26.4 secs total energy = -260.23339094 Ry Harris-Foulkes estimate = -260.32396553 Ry estimated scf accuracy < 0.22075925 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 4.9 total cpu time spent up to now is 32.2 secs total energy = -260.29549591 Ry Harris-Foulkes estimate = -260.30654891 Ry estimated scf accuracy < 0.02579097 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-05, avg # of iterations = 7.2 total cpu time spent up to now is 40.1 secs total energy = -260.30297837 Ry Harris-Foulkes estimate = -260.30580473 Ry estimated scf accuracy < 0.01002277 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 3.1 total cpu time spent up to now is 44.5 secs total energy = -260.30370196 Ry Harris-Foulkes estimate = -260.30410369 Ry estimated scf accuracy < 0.00141385 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.72E-06, avg # of iterations = 8.1 total cpu time spent up to now is 52.7 secs total energy = -260.30438978 Ry Harris-Foulkes estimate = -260.30454556 Ry estimated scf accuracy < 0.00052141 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.36E-07, avg # of iterations = 6.8 total cpu time spent up to now is 58.0 secs total energy = -260.30443160 Ry Harris-Foulkes estimate = -260.30444965 Ry estimated scf accuracy < 0.00006543 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-08, avg # of iterations = 7.9 total cpu time spent up to now is 66.2 secs total energy = -260.30446476 Ry Harris-Foulkes estimate = -260.30447233 Ry estimated scf accuracy < 0.00002762 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-08, avg # of iterations = 2.8 total cpu time spent up to now is 70.4 secs total energy = -260.30446606 Ry Harris-Foulkes estimate = -260.30446720 Ry estimated scf accuracy < 0.00000400 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-09, avg # of iterations = 6.3 total cpu time spent up to now is 78.1 secs total energy = -260.30446855 Ry Harris-Foulkes estimate = -260.30446891 Ry estimated scf accuracy < 0.00000329 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 1.1 total cpu time spent up to now is 82.0 secs total energy = -260.30446810 Ry Harris-Foulkes estimate = -260.30446862 Ry estimated scf accuracy < 0.00000191 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 4.3 total cpu time spent up to now is 87.1 secs total energy = -260.30446846 Ry Harris-Foulkes estimate = -260.30446852 Ry estimated scf accuracy < 0.00000017 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 5.0 total cpu time spent up to now is 93.2 secs total energy = -260.30446852 Ry Harris-Foulkes estimate = -260.30446852 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 5.4 total cpu time spent up to now is 100.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14515 PWs) bands (ev): -3.7658 -3.7658 -2.1588 -2.1588 -0.8856 -0.8856 -0.0540 -0.0540 -0.0531 -0.0531 0.5351 0.5351 0.5486 0.5486 0.8287 0.8287 4.5322 4.5322 4.6787 4.6787 4.7203 4.7203 4.7890 4.7890 5.1161 5.1161 5.9391 5.9391 6.0169 6.0169 6.0402 6.0402 6.1231 6.1231 6.1386 6.1386 6.2867 6.2867 6.3581 6.3581 6.4890 6.4890 6.6578 6.6578 6.6696 6.6696 6.6756 6.6756 8.2075 8.2075 8.2267 8.2267 8.3057 8.3057 8.3973 8.3973 8.4497 8.4497 8.4863 8.4863 8.6397 8.6397 8.6675 8.6675 8.9118 8.9118 8.9207 8.9207 8.9485 8.9485 8.9670 8.9670 9.4053 9.4053 9.5315 9.5315 10.8733 10.8733 11.0918 11.0918 11.1425 11.1425 11.2606 11.2606 11.3468 11.3468 11.3489 11.3489 11.3722 11.3722 11.4046 11.4047 11.6367 11.6367 11.6577 11.6577 11.6618 11.6618 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 0.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3571 ( 14605 PWs) bands (ev): -3.5832 -3.5832 -2.4736 -2.4736 -0.6633 -0.6633 0.0961 0.0961 0.0980 0.0980 0.5495 0.5495 0.5611 0.5611 0.5626 0.5626 4.3442 4.3442 4.3698 4.3698 4.9780 4.9780 5.0873 5.0873 5.1806 5.1806 5.2262 5.2262 5.6142 5.6142 6.2042 6.2042 6.2600 6.2600 6.4792 6.4792 6.5425 6.5425 6.6941 6.6941 6.7622 6.7622 6.9441 6.9441 7.0459 7.0459 7.0631 7.0631 7.0746 7.0746 7.9758 7.9758 7.9818 7.9818 8.0534 8.0534 8.2838 8.2838 8.3705 8.3705 8.4118 8.4118 8.8599 8.8599 9.0693 9.0693 9.0859 9.0859 9.1538 9.1538 9.1652 9.1652 9.4406 9.4406 9.8033 9.8033 10.0335 10.0335 10.7726 10.7726 10.8049 10.8049 10.8824 10.8824 11.3557 11.3557 11.4011 11.4011 11.4221 11.4223 11.4991 11.4992 11.5417 11.5426 11.5806 11.5808 11.6008 11.6010 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 0.0012 0.0012 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7141 ( 14558 PWs) bands (ev): -3.0881 -3.0881 -3.0881 -3.0881 -0.0812 -0.0812 -0.0812 -0.0812 0.4058 0.4058 0.4058 0.4058 0.4119 0.4119 0.4119 0.4119 4.4059 4.4059 4.4059 4.4059 4.4311 4.4311 4.4311 4.4311 5.8818 5.8818 5.8818 5.8818 6.1503 6.1503 6.1503 6.1503 6.3802 6.3802 6.3802 6.3802 6.3970 6.3970 6.3970 6.3970 6.9796 6.9796 6.9796 6.9796 7.3829 7.3829 7.3829 7.3829 7.4287 7.4287 7.4287 7.4287 7.8079 7.8079 7.8079 7.8079 7.9443 7.9443 7.9443 7.9443 7.9659 7.9659 7.9659 7.9659 9.2397 9.2397 9.2397 9.2397 9.2558 9.2558 9.2558 9.2558 10.0089 10.0089 10.0089 10.0089 10.7104 10.7104 10.7104 10.7104 10.8781 10.8781 10.8781 10.8781 10.9049 10.9049 10.9049 10.9049 11.4453 11.4453 11.4453 11.4453 11.4458 11.4458 11.4458 11.4458 11.5972 11.5977 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 0.1060 0.1060 0.1060 0.1060 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 ( 14633 PWs) bands (ev): -3.7365 -3.7365 -2.1596 -2.1596 -0.8440 -0.8440 -0.2936 -0.2936 -0.1540 -0.1540 0.6105 0.6105 0.6195 0.6195 0.8973 0.8973 4.1333 4.1333 4.7856 4.7856 4.9205 4.9205 5.0615 5.0615 5.2112 5.2112 5.7576 5.7576 5.9215 5.9215 5.9933 5.9933 6.2061 6.2061 6.2302 6.2302 6.4702 6.4702 6.4790 6.4790 6.6927 6.6927 6.8221 6.8221 6.9684 6.9684 7.0289 7.0289 7.6387 7.6387 7.7998 7.7998 7.8585 7.8585 8.1727 8.1727 8.2713 8.2713 8.3013 8.3013 8.6382 8.6382 8.7892 8.7892 8.8818 8.8818 9.0714 9.0714 9.0939 9.0939 9.2775 9.2775 9.4260 9.4260 9.9869 9.9869 10.3206 10.3206 10.3692 10.3692 10.7330 10.7330 10.9373 10.9373 10.9895 10.9895 11.0596 11.0596 11.1469 11.1469 11.3619 11.3619 11.6502 11.6502 11.7238 11.7238 11.7270 11.7270 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 0.0220 0.0220 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 0.3571 ( 14609 PWs) bands (ev): -3.5586 -3.5586 -2.4702 -2.4702 -0.6111 -0.6111 -0.1144 -0.1144 0.0046 0.0046 0.5627 0.5627 0.5778 0.5778 0.6505 0.6505 4.3874 4.3874 4.7160 4.7160 4.7767 4.7767 5.0147 5.0147 5.2406 5.2406 5.6463 5.6463 5.7641 5.7641 5.8389 5.8389 6.1877 6.1877 6.2474 6.2474 6.6121 6.6121 6.7170 6.7170 6.8492 6.8492 7.0024 7.0024 7.0278 7.0278 7.2299 7.2299 7.4269 7.4269 7.5197 7.5197 7.8299 7.8299 7.9924 7.9924 8.1863 8.1863 8.2786 8.2786 8.3564 8.3564 8.8485 8.8485 9.0536 9.0536 9.0859 9.0859 9.3172 9.3172 9.4445 9.4445 9.6807 9.6807 9.9591 9.9591 10.2123 10.2123 10.3334 10.3334 10.4357 10.4357 10.5532 10.5532 10.7469 10.7469 11.1626 11.1626 11.2668 11.2668 11.3028 11.3028 11.4274 11.4274 11.4885 11.4885 11.8276 11.8277 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 0.9999 0.9999 0.0081 0.0081 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 0.3849-0.7141 ( 14626 PWs) bands (ev): -3.0744 -3.0744 -3.0744 -3.0744 -0.0116 -0.0116 -0.0112 -0.0112 0.2908 0.2908 0.2944 0.2944 0.3536 0.3536 0.3568 0.3568 4.4194 4.4194 4.4292 4.4292 4.9440 4.9440 4.9641 4.9641 5.6914 5.6914 5.6960 5.6960 5.9672 5.9672 5.9896 5.9896 6.2834 6.2834 6.3425 6.3425 6.4132 6.4132 6.4278 6.4278 6.7420 6.7420 6.7947 6.7947 6.9248 6.9248 6.9329 6.9329 7.4319 7.4319 7.4359 7.4359 7.7707 7.7707 7.7778 7.7778 8.2822 8.2822 8.3222 8.3222 8.4972 8.4972 8.5428 8.5428 9.2596 9.2596 9.2701 9.2701 9.3086 9.3086 9.3191 9.3191 9.8401 9.8401 9.8484 9.8484 10.5502 10.5502 10.5916 10.5916 10.6601 10.6601 10.6985 10.6985 11.1283 11.1283 11.1287 11.1287 11.2839 11.2839 11.3028 11.3028 11.3812 11.3812 11.4051 11.4051 11.6173 11.6263 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 0.9999 0.9999 0.9986 0.9986 0.8272 0.8272 0.2221 0.2221 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 ( 14676 PWs) bands (ev): -3.7216 -3.7216 -2.1600 -2.1600 -0.6568 -0.6568 -0.6529 -0.6529 -0.1133 -0.1133 0.5588 0.5588 0.8305 0.8305 0.8334 0.8334 4.0126 4.0126 4.8098 4.8098 4.8113 4.8113 5.4107 5.4107 5.4171 5.4171 5.6451 5.6451 5.7290 5.7290 6.1700 6.1700 6.1824 6.1824 6.2177 6.2177 6.3672 6.3672 6.7464 6.7464 6.7736 6.7736 6.8658 6.8658 7.0790 7.0790 7.2061 7.2061 7.4851 7.4851 7.6820 7.6820 7.7593 7.7593 7.7621 7.7621 8.2107 8.2107 8.2745 8.2745 8.3064 8.3064 8.9656 8.9656 9.0838 9.0838 9.1408 9.1408 9.1833 9.1833 9.6890 9.6890 9.7525 9.7525 9.8047 9.8047 9.8392 9.8392 10.1513 10.1513 10.4821 10.4821 10.5674 10.5674 10.9194 10.9194 11.0549 11.0549 11.3320 11.3320 11.4291 11.4291 11.6403 11.6403 11.7674 11.7686 11.7728 11.7758 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 0.9998 0.9998 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 0.3571 ( 14601 PWs) bands (ev): -3.5462 -3.5462 -2.4685 -2.4685 -0.4336 -0.4336 -0.4300 -0.4300 0.0290 0.0290 0.5318 0.5318 0.6539 0.6539 0.6563 0.6563 4.5788 4.5788 4.5911 4.5911 4.6670 4.6670 5.3652 5.3652 5.4244 5.4244 5.5905 5.5905 5.7139 5.7139 5.7300 5.7300 6.0453 6.0453 6.1044 6.1044 6.6254 6.6254 6.7742 6.7742 6.8160 6.8160 6.9130 6.9130 7.2652 7.2652 7.4739 7.4739 7.5046 7.5046 7.5681 7.5681 7.6941 7.6941 7.7703 7.7703 8.0800 8.0800 8.1745 8.1745 8.2022 8.2022 9.1086 9.1086 9.2149 9.2149 9.2389 9.2389 9.2853 9.2853 9.3965 9.3965 9.8061 9.8061 9.8074 9.8074 10.1333 10.1333 10.1676 10.1676 10.5426 10.5426 10.5530 10.5530 10.6621 10.6621 10.9116 10.9116 11.1774 11.1774 11.2268 11.2268 11.2471 11.2471 11.6604 11.6605 11.9371 11.9375 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 0.9999 0.9999 0.8047 0.8047 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 0.5774-0.7141 ( 14574 PWs) bands (ev): -3.0676 -3.0676 -3.0676 -3.0676 0.1231 0.1231 0.1231 0.1231 0.1258 0.1258 0.1258 0.1258 0.3358 0.3358 0.3358 0.3358 4.7888 4.7888 4.7888 4.7888 4.8329 4.8329 4.8329 4.8329 5.6534 5.6534 5.6534 5.6534 5.9860 5.9860 5.9860 5.9860 6.0522 6.0522 6.0522 6.0522 6.3558 6.3558 6.3558 6.3558 6.8981 6.8981 6.8981 6.8981 6.9222 6.9222 6.9222 6.9222 7.1194 7.1194 7.1194 7.1194 8.2932 8.2932 8.2932 8.2932 8.3738 8.3738 8.3738 8.3738 8.4872 8.4872 8.4872 8.4872 9.3092 9.3092 9.3092 9.3092 9.3117 9.3117 9.3117 9.3117 9.4557 9.4557 9.4557 9.4557 10.7403 10.7403 10.7403 10.7403 11.0784 11.0784 11.0784 11.0784 11.0831 11.0831 11.0831 11.0831 11.2394 11.2394 11.2395 11.2418 11.2569 11.2569 11.2570 11.2588 11.2637 11.2637 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 0.0130 0.0130 0.0130 0.0130 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 10.6814 ev ! total energy = -260.30446852 Ry Harris-Foulkes estimate = -260.30446853 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 92.44807897 Ry hartree contribution = 8.53752022 Ry xc contribution = -150.69251073 Ry ewald contribution = -210.59699186 Ry smearing contrib. (-TS) = -0.00056512 Ry convergence has been achieved in 15 iterations Writing output data file Zr5Sb3S.save init_run : 3.58s CPU 3.71s WALL ( 1 calls) electrons : 93.64s CPU 94.49s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 3.10s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 80.75s CPU 81.41s WALL ( 15 calls) sum_band : 10.77s CPU 10.88s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.09s CPU 0.09s WALL ( 16 calls) newd : 1.98s CPU 2.00s WALL ( 16 calls) mix_rho : 0.08s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.22s WALL ( 279 calls) cegterg : 77.78s CPU 78.41s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.28s WALL ( 135 calls) addusdens : 0.94s CPU 0.94s WALL ( 15 calls) Called by *egterg: h_psi : 48.76s CPU 49.42s WALL ( 845 calls) s_psi : 4.91s CPU 4.84s WALL ( 845 calls) g_psi : 0.07s CPU 0.08s WALL ( 701 calls) cdiaghg : 18.53s CPU 18.60s WALL ( 836 calls) cegterg:over : 3.17s CPU 3.19s WALL ( 701 calls) cegterg:upda : 2.52s CPU 2.45s WALL ( 701 calls) cegterg:last : 1.02s CPU 1.03s WALL ( 162 calls) cdiaghg:chol : 0.84s CPU 0.87s WALL ( 836 calls) cdiaghg:inve : 0.67s CPU 0.63s WALL ( 836 calls) cdiaghg:para : 1.33s CPU 1.27s WALL ( 1672 calls) Called by h_psi: h_psi:vloc : 39.28s CPU 39.87s WALL ( 845 calls) h_psi:vnl : 9.39s CPU 9.43s WALL ( 845 calls) add_vuspsi : 4.82s CPU 4.84s WALL ( 845 calls) General routines calbec : 5.91s CPU 5.97s WALL ( 980 calls) fft : 0.21s CPU 0.23s WALL ( 480 calls) ffts : 0.06s CPU 0.05s WALL ( 124 calls) fftw : 44.39s CPU 45.10s WALL ( 200576 calls) interpolate : 0.12s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 28.05s CPU 28.48s WALL ( 201180 calls) PWSCF : 1m41.53s CPU 1m43.75s WALL This run was terminated on: 9:28:49 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=