Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:33:18 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 2084 1554 229 Max 59 49 14 2089 1574 234 Sum 4243 3481 967 150263 112705 16579 bravais-lattice index = 14 lattice parameter (alat) = 15.9153 a.u. unit-cell volume = 2361.1718 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 15.915272 celldm(2)= 1.000000 celldm(3)= 0.676324 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 0.676324 ) 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 1.478581 ) 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 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) 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 ) ( -0.3381620 ) 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 ) ( 0.3381620 ) 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 ) ( -0.3381620 ) 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 ) ( -0.3381620 ) 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 ) ( 0.3381620 ) 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 ) ( 0.3381620 ) 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 ) ( 0.3381620 ) 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 ) ( -0.3381620 ) 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 ) ( 0.3381620 ) 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 ) ( 0.3381620 ) 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 ) ( -0.3381620 ) 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 ) ( -0.3381620 ) 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 0.3696454), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7392907), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3696454), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7392907), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3696454), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7392907), 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: 150263 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 112705 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 396, 84) NL pseudopotentials 1.10 Mb ( 198, 364) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2089) G-vector shells 0.01 Mb ( 1074) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 396, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.93 Mb ( 364, 2, 84) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 69.97485, renormalised to 70.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 48.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 13.0 secs total energy = -217.59964138 Ry Harris-Foulkes estimate = -218.34960597 Ry estimated scf accuracy < 0.95649182 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 7.2 total cpu time spent up to now is 25.7 secs total energy = -216.72133195 Ry Harris-Foulkes estimate = -220.60006972 Ry estimated scf accuracy < 17.98417848 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 6.2 total cpu time spent up to now is 35.9 secs total energy = -218.16523776 Ry Harris-Foulkes estimate = -218.28228811 Ry estimated scf accuracy < 0.28345532 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 5.2 total cpu time spent up to now is 46.0 secs total energy = -218.25281750 Ry Harris-Foulkes estimate = -218.25595038 Ry estimated scf accuracy < 0.00839892 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 9.4 total cpu time spent up to now is 60.1 secs total energy = -218.26183488 Ry Harris-Foulkes estimate = -218.26384970 Ry estimated scf accuracy < 0.00854443 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 1.6 total cpu time spent up to now is 65.6 secs total energy = -218.26140866 Ry Harris-Foulkes estimate = -218.26225246 Ry estimated scf accuracy < 0.00273713 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.91E-06, avg # of iterations = 8.9 total cpu time spent up to now is 77.7 secs total energy = -218.26215362 Ry Harris-Foulkes estimate = -218.26239350 Ry estimated scf accuracy < 0.00050533 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 4.7 total cpu time spent up to now is 85.6 secs total energy = -218.26228500 Ry Harris-Foulkes estimate = -218.26228796 Ry estimated scf accuracy < 0.00001685 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-08, avg # of iterations = 9.4 total cpu time spent up to now is 99.5 secs total energy = -218.26230812 Ry Harris-Foulkes estimate = -218.26230821 Ry estimated scf accuracy < 0.00000144 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 7.2 total cpu time spent up to now is 111.0 secs total energy = -218.26230959 Ry Harris-Foulkes estimate = -218.26230999 Ry estimated scf accuracy < 0.00000209 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.4 total cpu time spent up to now is 119.6 secs total energy = -218.26230962 Ry Harris-Foulkes estimate = -218.26231016 Ry estimated scf accuracy < 0.00000134 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 3.3 total cpu time spent up to now is 126.7 secs total energy = -218.26230989 Ry Harris-Foulkes estimate = -218.26230988 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-11, avg # of iterations = 8.0 total cpu time spent up to now is 139.4 secs total energy = -218.26230999 Ry Harris-Foulkes estimate = -218.26231002 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-11, avg # of iterations = 3.8 total cpu time spent up to now is 146.4 secs total energy = -218.26230999 Ry Harris-Foulkes estimate = -218.26231000 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-11, avg # of iterations = 4.8 total cpu time spent up to now is 155.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14071 PWs) bands (ev): -2.0634 -2.0634 -0.9649 -0.9649 -0.9564 -0.9564 0.2097 0.2097 0.2099 0.2099 0.4810 0.4810 3.8241 3.8241 4.2416 4.2416 4.9205 4.9205 5.0824 5.0824 5.1355 5.1355 5.1387 5.1387 5.3950 5.3950 5.4893 5.4893 5.4978 5.4978 6.0147 6.0147 6.2602 6.2602 6.9051 6.9051 6.9486 6.9486 7.1311 7.1311 7.3071 7.3071 7.3170 7.3170 7.6044 7.6044 7.8034 7.8034 7.9602 7.9602 7.9746 7.9746 8.0266 8.0266 8.0754 8.0754 8.5970 8.5970 8.6413 8.6413 8.7108 8.7108 8.7145 8.7145 9.3136 9.3136 9.4474 9.4474 9.4828 9.4828 9.7450 9.7450 9.9354 9.9354 9.9815 9.9815 10.2173 10.2173 10.2445 10.2445 10.9064 10.9064 11.3833 11.3833 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 0.9999 0.9999 0.0121 0.0121 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3696 ( 14100 PWs) bands (ev): -1.7891 -1.7891 -0.7863 -0.7863 -0.7786 -0.7786 -0.0642 -0.0642 0.0755 0.0755 0.0766 0.0766 4.1713 4.1713 4.3464 4.3464 4.4087 4.4087 4.7691 4.7691 5.0757 5.0757 5.2567 5.2567 5.5088 5.5088 6.0447 6.0447 6.1738 6.1738 6.1918 6.1918 6.3052 6.3052 6.4125 6.4125 6.9927 6.9927 7.1703 7.1703 7.1889 7.1889 7.2755 7.2755 7.3509 7.3509 7.3907 7.3907 8.0835 8.0835 8.1019 8.1019 8.1134 8.1134 8.4523 8.4523 8.5582 8.5582 8.5642 8.5642 9.1164 9.1164 9.1298 9.1298 9.1365 9.1365 9.6203 9.6203 9.6626 9.6626 9.8882 9.8882 9.9237 9.9237 10.0235 10.0235 10.4955 10.4956 10.5316 10.5316 11.2723 11.2726 11.3212 11.3318 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 0.2824 0.2824 0.0282 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7393 ( 14064 PWs) bands (ev): -1.0379 -1.0379 -1.0379 -1.0379 -0.3416 -0.3416 -0.3416 -0.3416 -0.3366 -0.3366 -0.3366 -0.3366 4.5010 4.5010 4.5010 4.5010 4.5823 4.5823 4.5823 4.5823 5.0937 5.0937 5.0937 5.0937 5.6845 5.6845 5.6845 5.6845 6.2171 6.2171 6.2171 6.2171 6.3831 6.3831 6.3831 6.3831 6.9804 6.9804 6.9804 6.9804 7.3967 7.3967 7.3967 7.3967 7.3999 7.3999 7.3999 7.3999 8.1519 8.1519 8.1519 8.1519 8.3426 8.3426 8.3426 8.3426 8.3653 8.3653 8.3653 8.3653 9.7790 9.7790 9.7790 9.7790 9.8228 9.8228 9.8228 9.8228 9.8695 9.8695 9.8695 9.8695 10.1085 10.1085 10.1085 10.1085 11.0109 11.0109 11.0109 11.0109 11.0153 11.0153 11.0153 11.0153 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 0.9992 0.9992 0.9992 0.9992 0.9796 0.9796 0.9796 0.9796 0.6080 0.6080 0.6080 0.6080 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 ( 14073 PWs) bands (ev): -1.8295 -1.8295 -1.2334 -1.2334 -1.0343 -1.0343 0.0913 0.0913 0.2660 0.2660 0.5441 0.5441 4.0764 4.0764 4.3752 4.3752 4.7770 4.7770 4.9431 4.9431 5.0971 5.0971 5.3077 5.3077 5.5454 5.5454 5.7706 5.7706 5.8622 5.8622 6.0096 6.0096 6.0743 6.0743 6.3440 6.3440 6.6214 6.6214 6.9710 6.9710 7.0097 7.0097 7.3961 7.3961 7.4310 7.4310 7.8221 7.8221 7.9377 7.9377 8.0351 8.0351 8.2913 8.2913 8.4452 8.4452 8.4697 8.4697 8.5406 8.5406 8.6100 8.6100 8.8736 8.8736 9.0573 9.0573 9.7212 9.7212 9.7740 9.7740 9.9765 9.9765 10.0399 10.0399 10.1188 10.1188 10.2194 10.2194 10.2941 10.2941 10.9046 10.9046 11.2425 11.2432 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 0.9994 0.9994 0.0006 0.0006 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 0.3696 ( 14116 PWs) bands (ev): -1.5675 -1.5675 -1.0235 -1.0235 -0.8606 -0.8606 -0.0256 -0.0256 0.0141 0.0141 0.1148 0.1148 4.1229 4.1229 4.3244 4.3244 4.4684 4.4684 4.6252 4.6252 5.2318 5.2318 5.6401 5.6401 5.6755 5.6755 5.8813 5.8813 6.0133 6.0133 6.2048 6.2048 6.2798 6.2798 6.5385 6.5385 6.7466 6.7466 6.9629 6.9629 7.1579 7.1579 7.2971 7.2971 7.3275 7.3275 7.4622 7.4622 8.1712 8.1712 8.2553 8.2553 8.3445 8.3445 8.4595 8.4595 8.7464 8.7464 8.9354 8.9354 9.0877 9.0877 9.1039 9.1039 9.1498 9.1498 9.4313 9.4313 9.6930 9.6930 9.8842 9.8842 9.9725 9.9725 10.1881 10.1881 10.2449 10.2449 10.5111 10.5111 10.7106 10.7106 10.9850 10.9851 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 0.3454 0.3454 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7393 ( 14112 PWs) bands (ev): -0.8622 -0.8622 -0.8620 -0.8620 -0.4957 -0.4957 -0.4939 -0.4939 -0.3989 -0.3989 -0.3972 -0.3972 4.3150 4.3150 4.3320 4.3320 4.5041 4.5041 4.5337 4.5337 5.3434 5.3434 5.3629 5.3629 5.7462 5.7462 5.7468 5.7468 6.0494 6.0494 6.0913 6.0913 6.2733 6.2733 6.3281 6.3281 7.2188 7.2188 7.2221 7.2221 7.3862 7.3862 7.4149 7.4149 7.5816 7.5816 7.6191 7.6191 8.3163 8.3163 8.3187 8.3187 8.5143 8.5143 8.5304 8.5304 8.6665 8.6665 8.6717 8.6717 9.3971 9.3971 9.4047 9.4047 9.8653 9.8653 9.8769 9.8769 10.0051 10.0051 10.0207 10.0207 10.0624 10.0624 10.0765 10.0765 10.3574 10.3574 10.3711 10.3711 10.6248 10.6248 10.6333 10.6333 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 0.6797 0.6797 0.4745 0.4745 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 k = 0.3333 0.5774-0.0000 ( 14070 PWs) bands (ev): -1.5118 -1.5118 -1.5081 -1.5081 -1.1294 -1.1294 -0.0422 -0.0422 0.4681 0.4681 0.4736 0.4736 4.5357 4.5357 4.6036 4.6036 4.7037 4.7037 4.7231 4.7231 4.7457 4.7457 5.3622 5.3622 5.4710 5.4710 5.6843 5.6843 5.8799 5.8799 5.9681 5.9681 6.4142 6.4142 6.4168 6.4168 6.5821 6.5821 6.7293 6.7293 6.8008 6.8008 7.5359 7.5359 7.5488 7.5488 7.5629 7.5629 8.0653 8.0653 8.0912 8.0912 8.2208 8.2208 8.5209 8.5209 8.5703 8.5703 8.5994 8.5994 8.6382 8.6382 8.6505 8.6505 9.3908 9.3908 9.3914 9.3914 9.8711 9.8711 9.9698 9.9698 10.0252 10.0252 10.2150 10.2150 10.2248 10.2248 10.5376 10.5376 11.0248 11.0249 11.0277 11.0277 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 0.5802 0.5802 0.0010 0.0010 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 0.3696 ( 14073 PWs) bands (ev): -1.2707 -1.2707 -1.2672 -1.2672 -0.9525 -0.9525 -0.1502 -0.1502 0.1239 0.1239 0.1277 0.1277 4.1870 4.1870 4.3978 4.3978 4.4286 4.4286 4.8654 4.8654 4.8979 4.8979 5.1733 5.1733 5.9290 5.9290 6.0039 6.0039 6.0941 6.0941 6.2755 6.2755 6.3735 6.3735 6.6187 6.6187 6.7728 6.7728 6.9480 6.9480 6.9631 6.9631 7.2597 7.2597 7.3126 7.3126 7.6275 7.6275 8.3559 8.3559 8.3771 8.3771 8.3838 8.3838 8.4568 8.4568 8.6722 8.6722 8.8942 8.8942 9.0867 9.0867 9.0884 9.0884 9.1951 9.1951 9.2097 9.2097 9.7611 9.7611 9.8087 9.8087 9.9913 9.9913 10.4118 10.4118 10.4160 10.4160 10.4642 10.4642 10.7551 10.7551 10.7932 10.7932 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 0.9998 0.9998 0.9927 0.9927 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7393 ( 14142 PWs) bands (ev): -0.6281 -0.6281 -0.6281 -0.6281 -0.6249 -0.6249 -0.6249 -0.6249 -0.5244 -0.5244 -0.5244 -0.5244 4.3992 4.3992 4.3992 4.3992 4.6803 4.6803 4.6803 4.6803 4.7369 4.7369 4.7369 4.7369 6.1169 6.1169 6.1169 6.1169 6.1199 6.1199 6.1199 6.1199 6.3557 6.3557 6.3557 6.3557 7.3288 7.3288 7.3288 7.3288 7.3638 7.3638 7.3638 7.3638 7.6247 7.6247 7.6247 7.6247 8.4887 8.4887 8.4887 8.4887 8.7293 8.7293 8.7293 8.7293 8.7308 8.7308 8.7308 8.7308 9.0684 9.0684 9.0684 9.0684 9.7706 9.7706 9.7706 9.7706 9.8026 9.8026 9.8026 9.8026 10.1093 10.1093 10.1093 10.1093 10.5249 10.5249 10.5249 10.5249 10.7965 10.7967 10.8718 10.8737 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 0.9996 0.9996 0.9996 0.9996 0.9953 0.9953 0.9953 0.9953 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 9.8755 ev ! total energy = -218.26231000 Ry Harris-Foulkes estimate = -218.26231000 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 82.42126481 Ry hartree contribution = 4.19322936 Ry xc contribution = -139.78005955 Ry ewald contribution = -165.09560222 Ry smearing contrib. (-TS) = -0.00114240 Ry convergence has been achieved in 15 iterations Writing output data file Zr5Sb3.save init_run : 5.39s CPU 5.51s WALL ( 1 calls) electrons : 147.88s CPU 148.91s WALL ( 1 calls) Called by init_run: wfcinit : 5.04s CPU 5.10s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 131.80s CPU 132.64s WALL ( 15 calls) sum_band : 14.41s CPU 14.56s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.13s WALL ( 16 calls) newd : 1.34s CPU 1.35s WALL ( 16 calls) mix_rho : 0.14s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 279 calls) cegterg : 129.60s CPU 130.37s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.96s WALL ( 135 calls) addusdens : 0.47s CPU 0.49s WALL ( 15 calls) Called by *egterg: h_psi : 86.12s CPU 86.83s WALL ( 913 calls) s_psi : 2.89s CPU 2.91s WALL ( 913 calls) g_psi : 0.06s CPU 0.07s WALL ( 769 calls) cdiaghg : 35.06s CPU 35.22s WALL ( 904 calls) cegterg:over : 4.31s CPU 4.30s WALL ( 769 calls) cegterg:upda : 2.55s CPU 2.51s WALL ( 769 calls) cegterg:last : 1.50s CPU 1.48s WALL ( 188 calls) cdiaghg:chol : 1.27s CPU 1.27s WALL ( 904 calls) cdiaghg:inve : 1.02s CPU 1.00s WALL ( 904 calls) cdiaghg:para : 3.24s CPU 3.31s WALL ( 1808 calls) Called by h_psi: h_psi:vloc : 77.51s CPU 78.28s WALL ( 913 calls) h_psi:vnl : 8.48s CPU 8.43s WALL ( 913 calls) add_vuspsi : 3.92s CPU 3.87s WALL ( 913 calls) General routines calbec : 5.77s CPU 5.77s WALL ( 1048 calls) fft : 0.57s CPU 0.57s WALL ( 480 calls) ffts : 0.11s CPU 0.12s WALL ( 124 calls) fftw : 86.96s CPU 87.95s WALL ( 193368 calls) interpolate : 0.26s CPU 0.25s WALL ( 124 calls) Parallel routines fft_scatter : 71.76s CPU 72.22s WALL ( 193972 calls) PWSCF : 2m38.16s CPU 2m40.31s WALL This run was terminated on: 9:35:59 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=