Program PWSCF v.5.1.1 starts on 4Nov2015 at 0:24:38 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 61 17 1700 1269 193 Max 75 62 18 1703 1286 196 Sum 3571 2941 847 81653 61339 9347 bravais-lattice index = 14 lattice parameter (alat) = 14.6567 a.u. unit-cell volume = 1286.0162 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.656715 celldm(2)= 1.000000 celldm(3)= 0.471635 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 0.471635 ) 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 2.120284 ) PseudoPot. # 1 for Zr read from file: /home/autes/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 Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /home/autes/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) Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops. (no inversion) found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.3028978), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.6057955), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.9086933), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.3028978), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.6057955), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.9086933), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.3028978), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.6057955), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.9086933), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.3028978), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.6057955), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.9086933), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 81653 G-vectors FFT dimensions: ( 75, 75, 36) Smooth grid: 61339 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 330, 50) NL pseudopotentials 0.50 Mb ( 165, 198) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1703) G-vector shells 0.01 Mb ( 778) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 330, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.30 Mb ( 198, 2, 50) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 41.98531, renormalised to 42.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 46.1 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 54.3 secs total energy = -159.13948772 Ry Harris-Foulkes estimate = -160.39753210 Ry estimated scf accuracy < 2.58920672 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 6.8 total cpu time spent up to now is 64.7 secs total energy = -158.98676824 Ry Harris-Foulkes estimate = -162.93537505 Ry estimated scf accuracy < 33.12912698 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 5.1 total cpu time spent up to now is 73.4 secs total energy = -160.15756843 Ry Harris-Foulkes estimate = -160.18526744 Ry estimated scf accuracy < 0.12561488 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-04, avg # of iterations = 5.2 total cpu time spent up to now is 81.9 secs total energy = -160.19783939 Ry Harris-Foulkes estimate = -160.21112590 Ry estimated scf accuracy < 0.03602522 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.58E-05, avg # of iterations = 2.7 total cpu time spent up to now is 87.7 secs total energy = -160.20272355 Ry Harris-Foulkes estimate = -160.20340650 Ry estimated scf accuracy < 0.00307372 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 7.32E-06, avg # of iterations = 8.0 total cpu time spent up to now is 99.4 secs total energy = -160.20360665 Ry Harris-Foulkes estimate = -160.20549080 Ry estimated scf accuracy < 0.00869615 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.32E-06, avg # of iterations = 8.9 total cpu time spent up to now is 110.8 secs total energy = -160.20427301 Ry Harris-Foulkes estimate = -160.20660591 Ry estimated scf accuracy < 0.03510265 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 2.6 total cpu time spent up to now is 116.5 secs total energy = -160.20433319 Ry Harris-Foulkes estimate = -160.20504833 Ry estimated scf accuracy < 0.00469144 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.32E-06, avg # of iterations = 5.8 total cpu time spent up to now is 124.5 secs total energy = -160.20506786 Ry Harris-Foulkes estimate = -160.20556715 Ry estimated scf accuracy < 0.01304195 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.32E-06, avg # of iterations = 2.2 total cpu time spent up to now is 129.4 secs total energy = -160.20486768 Ry Harris-Foulkes estimate = -160.20518027 Ry estimated scf accuracy < 0.00505357 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 134.3 secs total energy = -160.20494932 Ry Harris-Foulkes estimate = -160.20499851 Ry estimated scf accuracy < 0.00064491 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 6.2 total cpu time spent up to now is 142.9 secs total energy = -160.20513443 Ry Harris-Foulkes estimate = -160.20518546 Ry estimated scf accuracy < 0.00150781 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 1.1 total cpu time spent up to now is 147.5 secs total energy = -160.20510856 Ry Harris-Foulkes estimate = -160.20514499 Ry estimated scf accuracy < 0.00072632 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 152.1 secs total energy = -160.20511181 Ry Harris-Foulkes estimate = -160.20512087 Ry estimated scf accuracy < 0.00018741 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-07, avg # of iterations = 2.4 total cpu time spent up to now is 157.2 secs total energy = -160.20511872 Ry Harris-Foulkes estimate = -160.20511962 Ry estimated scf accuracy < 0.00003857 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-08, avg # of iterations = 4.6 total cpu time spent up to now is 164.9 secs total energy = -160.20513437 Ry Harris-Foulkes estimate = -160.20513682 Ry estimated scf accuracy < 0.00006534 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-08, avg # of iterations = 1.0 total cpu time spent up to now is 169.5 secs total energy = -160.20513371 Ry Harris-Foulkes estimate = -160.20513494 Ry estimated scf accuracy < 0.00003407 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 174.1 secs total energy = -160.20513242 Ry Harris-Foulkes estimate = -160.20513409 Ry estimated scf accuracy < 0.00001699 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 1.6 total cpu time spent up to now is 178.9 secs total energy = -160.20513353 Ry Harris-Foulkes estimate = -160.20513351 Ry estimated scf accuracy < 0.00000017 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 8.3 total cpu time spent up to now is 190.9 secs total energy = -160.20513514 Ry Harris-Foulkes estimate = -160.20513497 Ry estimated scf accuracy < 0.00000497 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 196.9 secs total energy = -160.20513496 Ry Harris-Foulkes estimate = -160.20513517 Ry estimated scf accuracy < 0.00000920 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 1.1 total cpu time spent up to now is 201.6 secs total energy = -160.20513501 Ry Harris-Foulkes estimate = -160.20513498 Ry estimated scf accuracy < 0.00000695 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 1.0 total cpu time spent up to now is 206.2 secs total energy = -160.20513436 Ry Harris-Foulkes estimate = -160.20513501 Ry estimated scf accuracy < 0.00000667 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 5.0 total cpu time spent up to now is 215.7 secs total energy = -160.20513467 Ry Harris-Foulkes estimate = -160.20513461 Ry estimated scf accuracy < 0.00000036 Ry iteration # 25 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 2.4 total cpu time spent up to now is 220.9 secs total energy = -160.20513460 Ry Harris-Foulkes estimate = -160.20513469 Ry estimated scf accuracy < 0.00000138 Ry iteration # 26 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 1.7 total cpu time spent up to now is 225.7 secs total energy = -160.20513454 Ry Harris-Foulkes estimate = -160.20513462 Ry estimated scf accuracy < 0.00000042 Ry iteration # 27 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 4.9 total cpu time spent up to now is 233.6 secs total energy = -160.20513461 Ry Harris-Foulkes estimate = -160.20513463 Ry estimated scf accuracy < 0.00000049 Ry iteration # 28 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 1.0 total cpu time spent up to now is 238.3 secs total energy = -160.20513459 Ry Harris-Foulkes estimate = -160.20513461 Ry estimated scf accuracy < 0.00000031 Ry iteration # 29 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 1.0 total cpu time spent up to now is 242.9 secs total energy = -160.20513460 Ry Harris-Foulkes estimate = -160.20513460 Ry estimated scf accuracy < 0.00000004 Ry iteration # 30 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 4.4 total cpu time spent up to now is 250.2 secs total energy = -160.20513461 Ry Harris-Foulkes estimate = -160.20513461 Ry estimated scf accuracy < 0.00000011 Ry iteration # 31 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 1.0 total cpu time spent up to now is 254.8 secs total energy = -160.20513461 Ry Harris-Foulkes estimate = -160.20513461 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.06E-11, avg # of iterations = 1.0 total cpu time spent up to now is 259.4 secs total energy = -160.20513461 Ry Harris-Foulkes estimate = -160.20513461 Ry estimated scf accuracy < 0.00000002 Ry iteration # 33 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 264.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7695 PWs) bands (ev): -1.7030 -1.7030 -0.8239 -0.8239 4.2761 4.2761 4.4463 4.4463 4.9456 4.9456 5.5790 5.5790 5.7601 5.7601 6.5301 6.5301 7.0207 7.0207 7.0410 7.0410 7.4498 7.4498 7.5098 7.5098 7.5503 7.5503 7.6325 7.6325 7.8196 7.8196 7.8534 7.8534 8.5068 8.5068 9.0789 9.0789 9.1047 9.1047 9.7925 9.7925 9.8075 9.8075 10.1292 10.1293 10.3091 10.3092 10.3308 10.3308 10.5878 10.5892 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3029 ( 7677 PWs) bands (ev): -1.4976 -1.4976 -0.7273 -0.7273 4.4943 4.4943 4.6660 4.6780 5.1895 5.1895 5.5733 5.5733 5.7790 5.7941 6.4658 6.4658 6.9977 6.9977 7.1874 7.1874 7.1951 7.1959 7.4168 7.4168 7.4995 7.5064 7.5064 7.5114 7.8817 7.8817 7.9029 7.9123 8.1370 8.1370 8.8479 8.8479 8.8513 8.8796 9.4985 9.5363 9.5435 9.5435 9.8066 9.8066 9.8678 9.8678 9.9126 9.9128 10.4755 10.5296 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 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 0.6058 ( 7702 PWs) bands (ev): -0.9434 -0.9434 -0.4837 -0.4837 4.9561 4.9561 5.1510 5.1758 5.2019 5.2019 5.6488 5.6488 5.8300 5.8570 5.8623 5.8623 6.0105 6.0105 7.3493 7.3494 7.3645 7.3645 7.4418 7.4418 7.4933 7.4933 7.5014 7.5173 8.0274 8.0274 8.2151 8.2281 8.2281 8.2433 8.7323 8.7492 8.7492 8.7559 8.9554 9.0101 9.0180 9.0180 9.1263 9.1263 9.5663 9.5663 9.6233 9.6254 9.8889 9.8889 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.9087 ( 7714 PWs) bands (ev): -0.3263 -0.3263 -0.2521 -0.2521 3.9977 3.9977 5.0393 5.0393 5.3252 5.3252 5.3323 5.3416 6.0051 6.0051 6.2218 6.2341 6.5370 6.5370 7.0661 7.0661 7.0685 7.0710 7.5827 7.5827 7.6011 7.6057 7.7353 7.7353 7.9370 7.9370 8.3343 8.3457 8.3721 8.3721 8.5552 8.5552 8.8414 8.8418 8.9076 8.9076 9.3443 9.3443 9.3552 9.3874 9.4529 9.4529 9.5069 9.5169 9.5354 9.5354 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 0.0003 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7675 PWs) bands (ev): -1.5909 -1.5908 -0.9439 -0.9439 4.0667 4.1181 4.2006 4.2752 4.8921 4.9149 5.6846 5.7565 5.9631 6.0389 6.6144 6.6151 6.9549 6.9670 7.1416 7.1480 7.5395 7.5551 7.6571 7.6815 7.6985 7.7010 7.7370 7.7863 7.8576 7.8626 7.9126 7.9195 8.6187 8.6198 8.7366 8.7408 8.7902 8.8020 9.6299 9.6327 9.8571 9.8602 9.9849 9.9864 10.3201 10.3326 10.3484 10.3775 10.4062 10.4669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3029 ( 7690 PWs) bands (ev): -1.3969 -1.3967 -0.8303 -0.8297 4.3124 4.3698 4.3852 4.4648 5.0712 5.0908 5.7130 5.7717 6.0289 6.0907 6.5804 6.5844 7.0135 7.0244 7.1309 7.1420 7.3034 7.3155 7.3864 7.4070 7.5861 7.6252 7.6332 7.6610 7.8609 7.8661 7.9753 7.9889 8.3015 8.3075 8.6600 8.6659 8.8235 8.8380 9.3328 9.3508 9.4666 9.4803 9.5865 9.6063 9.8195 9.8546 9.9494 9.9603 10.3275 10.3696 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 0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.6058 ( 7678 PWs) bands (ev): -0.8776 -0.8771 -0.5422 -0.5413 4.7416 4.8219 4.9140 5.0152 5.2286 5.3062 5.5005 5.5420 5.6897 5.7340 6.0870 6.1412 6.2518 6.2816 7.3245 7.3401 7.4284 7.4603 7.5032 7.5276 7.5376 7.5508 7.5599 7.5830 8.1205 8.1241 8.1606 8.1681 8.3623 8.3714 8.5105 8.5167 8.5526 8.5579 9.0049 9.0049 9.1037 9.1133 9.2074 9.2267 9.4066 9.4400 9.5698 9.5955 10.0064 10.0246 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 0.9999 0.9999 0.8812 0.6408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.9087 ( 7688 PWs) bands (ev): -0.3108 -0.3101 -0.2646 -0.2638 4.0891 4.0920 4.8610 4.9364 5.1340 5.2307 5.4112 5.4554 5.9022 5.9178 6.1623 6.2000 6.4831 6.4967 7.2814 7.2975 7.3170 7.3351 7.5110 7.5196 7.5729 7.5791 7.7663 7.7692 7.9893 7.9963 8.2290 8.2433 8.3594 8.3815 8.5535 8.5595 8.5905 8.6159 8.9595 8.9628 9.0851 9.1085 9.1455 9.1621 9.2319 9.2546 9.3388 9.3437 10.0085 10.0208 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 0.9999 0.9986 0.9952 0.5498 0.1875 0.0005 0.0003 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7640 PWs) bands (ev): -1.4049 -1.4049 -1.1356 -1.1356 3.8357 3.8357 4.0598 4.0598 5.2310 5.2310 5.7818 5.7818 5.9492 5.9492 6.7064 6.7064 6.9677 6.9677 7.1762 7.1762 7.5893 7.5893 7.6082 7.6082 7.8691 7.8691 7.9779 7.9779 8.1051 8.1051 8.1660 8.1660 8.5020 8.5020 8.5321 8.5321 8.5827 8.5827 9.4489 9.4489 9.8714 9.8714 9.9477 9.9477 10.0795 10.0795 10.5002 10.5002 10.5957 10.5957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3029 ( 7660 PWs) bands (ev): -1.2320 -1.2305 -0.9969 -0.9947 4.0716 4.0761 4.2385 4.2769 5.3513 5.3549 5.8228 5.8828 6.0097 6.0105 6.7881 6.7891 6.9775 6.9800 7.1087 7.1209 7.2382 7.2609 7.4946 7.4965 7.6620 7.6883 7.7216 7.7590 7.9516 7.9904 8.1063 8.1226 8.2288 8.2563 8.5679 8.5879 8.8426 8.8568 9.1207 9.1285 9.3671 9.3720 9.6388 9.6436 9.8330 9.8530 10.0361 10.0484 10.2388 10.2844 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 0.9998 0.9996 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6058 ( 7666 PWs) bands (ev): -0.7737 -0.7709 -0.6393 -0.6357 4.5023 4.5554 4.8232 4.8966 5.2599 5.2953 5.6143 5.6311 5.7839 5.8018 6.0880 6.2194 6.3281 6.3646 7.3021 7.3379 7.4741 7.5077 7.5729 7.5845 7.5942 7.6172 7.6801 7.6905 8.0448 8.0553 8.1554 8.1617 8.2830 8.3027 8.4467 8.4599 8.7146 8.7246 8.7410 8.7517 9.0004 9.0011 9.3091 9.3187 9.3638 9.3703 9.8819 9.8944 10.0653 10.1038 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 0.0042 0.0021 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.9087 ( 7670 PWs) bands (ev): -0.2887 -0.2867 -0.2841 -0.2819 4.2570 4.2826 4.5450 4.6330 5.0932 5.1785 5.6474 5.6623 5.7455 5.7655 6.1092 6.1338 6.4141 6.4326 7.3901 7.3991 7.5286 7.5504 7.6163 7.6345 7.6631 7.6669 7.7817 7.7853 7.9204 7.9245 8.2005 8.2047 8.2492 8.2719 8.4191 8.4238 8.6252 8.6476 8.7761 8.7778 8.9179 8.9388 9.0799 9.0945 9.1133 9.1285 9.3983 9.4235 10.2932 10.3086 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 0.9999 0.9996 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7686 PWs) bands (ev): -1.4110 -1.4110 -1.1278 -1.1278 3.6225 3.6225 4.5261 4.5261 4.8718 4.8718 5.7503 5.7503 6.0991 6.0991 6.7415 6.7415 7.0685 7.0685 7.1083 7.1083 7.5848 7.5848 7.6120 7.6120 7.7815 7.7815 7.9498 7.9498 7.9936 7.9936 8.1469 8.1469 8.5331 8.5331 8.5928 8.5928 8.6621 8.6621 9.6006 9.6006 9.8564 9.8564 9.9279 9.9279 10.1197 10.1197 10.1522 10.1522 10.3749 10.3749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3029 ( 7679 PWs) bands (ev): -1.2372 -1.2364 -0.9894 -0.9883 3.8682 3.8720 4.6676 4.7012 5.0217 5.0223 5.8789 5.8966 6.0846 6.1058 6.7923 6.8049 7.0265 7.0398 7.1130 7.1466 7.3317 7.3449 7.3828 7.3851 7.6333 7.6785 7.6853 7.7031 7.9044 7.9160 8.0747 8.0951 8.1328 8.1527 8.7321 8.7490 9.0046 9.0457 9.1397 9.1498 9.4312 9.4393 9.4529 9.4612 9.5301 9.5313 10.1631 10.1688 10.5276 10.5356 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 0.9991 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6058 ( 7670 PWs) bands (ev): -0.7777 -0.7764 -0.6330 -0.6312 4.4698 4.4881 4.8894 5.0228 5.1331 5.1780 5.6944 5.7681 5.7768 5.9381 6.1096 6.1722 6.2673 6.2962 7.2950 7.3185 7.4677 7.4724 7.5047 7.5478 7.6272 7.6540 7.6715 7.6778 7.9435 7.9514 8.2573 8.2709 8.3196 8.3283 8.5525 8.5532 8.6315 8.6406 8.9151 8.9219 8.9890 8.9984 9.1473 9.1593 9.2320 9.2533 9.8921 9.8999 10.2500 10.2826 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 0.9984 0.9961 0.5486 0.2027 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.9087 ( 7680 PWs) bands (ev): -0.2930 -0.2921 -0.2786 -0.2775 4.2571 4.2671 4.5992 4.6349 5.0796 5.0874 5.6069 5.6647 5.8268 5.8603 6.0970 6.1234 6.3969 6.4064 7.4431 7.4493 7.4827 7.4907 7.5664 7.5765 7.6395 7.6433 7.6660 7.6830 8.0226 8.0242 8.3057 8.3101 8.4065 8.4105 8.4410 8.4445 8.5399 8.5408 8.7771 8.7782 8.8848 8.9043 9.0661 9.0746 9.1065 9.1112 9.3577 9.3673 10.3997 10.4176 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 the Fermi energy is 9.2346 ev ! total energy = -160.20513460 Ry Harris-Foulkes estimate = -160.20513461 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.60961325 Ry hartree contribution = 21.55299533 Ry xc contribution = -94.47880188 Ry ewald contribution = -107.88856266 Ry smearing contrib. (-TS) = -0.00037863 Ry convergence has been achieved in 33 iterations Writing output data file Zr6FeSb2.save init_run : 11.62s CPU 23.40s WALL ( 1 calls) electrons : 214.97s CPU 218.27s WALL ( 1 calls) Called by init_run: wfcinit : 5.67s CPU 6.66s WALL ( 1 calls) potinit : 0.37s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 178.58s CPU 179.82s WALL ( 33 calls) sum_band : 27.03s CPU 27.53s WALL ( 33 calls) v_of_rho : 0.37s CPU 1.12s WALL ( 34 calls) v_h : 0.02s CPU 0.03s WALL ( 34 calls) v_xc : 0.34s CPU 0.77s WALL ( 34 calls) newd : 8.52s CPU 8.63s WALL ( 34 calls) mix_rho : 0.60s CPU 1.60s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.74s WALL ( 1072 calls) cegterg : 169.46s CPU 170.43s WALL ( 528 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.54s WALL ( 528 calls) addusdens : 3.12s CPU 3.12s WALL ( 33 calls) Called by *egterg: h_psi : 108.36s CPU 109.87s WALL ( 2255 calls) s_psi : 9.58s CPU 9.66s WALL ( 2255 calls) g_psi : 0.22s CPU 0.22s WALL ( 1711 calls) cdiaghg : 30.76s CPU 30.47s WALL ( 2239 calls) cegterg:over : 10.61s CPU 10.10s WALL ( 1711 calls) cegterg:upda : 2.76s CPU 3.39s WALL ( 1711 calls) cegterg:last : 1.58s CPU 1.78s WALL ( 573 calls) Called by h_psi: h_psi:vloc : 83.40s CPU 84.40s WALL ( 2255 calls) h_psi:vnl : 24.77s CPU 25.16s WALL ( 2255 calls) add_vuspsi : 8.99s CPU 9.74s WALL ( 2255 calls) General routines calbec : 20.96s CPU 20.44s WALL ( 2783 calls) fft : 1.35s CPU 2.12s WALL ( 1038 calls) ffts : 0.18s CPU 0.21s WALL ( 268 calls) fftw : 94.11s CPU 94.80s WALL ( 341472 calls) interpolate : 0.41s CPU 0.44s WALL ( 268 calls) Parallel routines fft_scatter : 59.05s CPU 58.62s WALL ( 342778 calls) PWSCF : 3m54.16s CPU 4m31.31s WALL This run was terminated on: 0:29: 8 4Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=