Program PWSCF v.5.1.1 starts on 28Aug2015 at 3:18:24 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file I.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 55 42 12 2151 1441 220 Max 56 43 13 2155 1463 225 Sum 2661 2053 593 103311 69599 10635 bravais-lattice index = 14 lattice parameter (alat) = 11.5651 a.u. unit-cell volume = 1546.8592 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 11.565123 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 PseudoPot. # 2 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Sn 14.00 118.71000 Sn( 1.00) I 7.00 126.90450 I( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 103311 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 69599 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 370, 50) NL pseudopotentials 0.48 Mb ( 185, 170) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2154) G-vector shells 0.00 Mb ( 489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 370, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.26 Mb ( 170, 2, 50) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 41.99859, renormalised to 42.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 39.2 secs per-process dynamical memory: 39.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 2.8 total cpu time spent up to now is 49.7 secs total energy = -296.57223162 Ry Harris-Foulkes estimate = -296.61492035 Ry estimated scf accuracy < 0.11534664 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 1.8 total cpu time spent up to now is 54.1 secs total energy = -296.57825207 Ry Harris-Foulkes estimate = -296.58481892 Ry estimated scf accuracy < 0.02360613 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.62E-05, avg # of iterations = 2.0 total cpu time spent up to now is 58.1 secs total energy = -296.57813314 Ry Harris-Foulkes estimate = -296.57965890 Ry estimated scf accuracy < 0.00576620 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 63.0 secs total energy = -296.57893164 Ry Harris-Foulkes estimate = -296.57908917 Ry estimated scf accuracy < 0.00058683 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.1 total cpu time spent up to now is 67.9 secs total energy = -296.57904587 Ry Harris-Foulkes estimate = -296.57909909 Ry estimated scf accuracy < 0.00018172 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.33E-07, avg # of iterations = 1.8 total cpu time spent up to now is 71.8 secs total energy = -296.57904846 Ry Harris-Foulkes estimate = -296.57906047 Ry estimated scf accuracy < 0.00002098 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 2.9 total cpu time spent up to now is 76.9 secs total energy = -296.57905497 Ry Harris-Foulkes estimate = -296.57905920 Ry estimated scf accuracy < 0.00000696 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 81.6 secs total energy = -296.57905646 Ry Harris-Foulkes estimate = -296.57905640 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 2.8 total cpu time spent up to now is 86.6 secs total energy = -296.57905648 Ry Harris-Foulkes estimate = -296.57905650 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 2.0 total cpu time spent up to now is 90.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8709 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8209 -18.8209 -18.7736 -18.7736 -18.7736 -18.7736 -10.2004 -10.2004 -9.1631 -9.1631 -9.1521 -9.1521 -9.1521 -9.1521 -4.4792 -4.4792 -0.7157 -0.7157 -0.7157 -0.7157 -0.4767 -0.4767 0.1890 0.1890 0.1890 0.1890 1.0450 1.0450 1.3541 1.3541 1.6527 1.6527 1.6527 1.6527 2.3983 2.3983 2.3983 2.3983 3.2802 3.2802 5.8436 5.8436 5.9335 5.9335 5.9335 5.9335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8662 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8210 -18.8210 -18.7736 -18.7736 -18.7735 -18.7735 -10.1278 -10.1278 -9.2665 -9.2665 -9.1564 -9.1564 -9.1493 -9.1493 -4.3694 -4.3694 -0.8799 -0.8799 -0.6917 -0.6917 -0.5549 -0.5549 0.2842 0.2842 0.3394 0.3394 0.9616 0.9616 1.1828 1.1828 1.4913 1.4913 1.6693 1.6693 2.0010 2.0010 2.2390 2.2390 3.8615 3.8615 5.9663 5.9663 6.3765 6.3765 6.4294 6.4294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8722 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8210 -18.8210 -18.7736 -18.7736 -18.7735 -18.7735 -10.0330 -10.0330 -9.3980 -9.3980 -9.1536 -9.1536 -9.1465 -9.1465 -4.2534 -4.2534 -1.0750 -1.0750 -0.6676 -0.6676 -0.6062 -0.6062 0.5901 0.5901 0.6353 0.6353 0.6482 0.6482 0.8787 0.8787 1.4814 1.4814 1.5083 1.5083 1.8818 1.8818 1.9771 1.9771 4.4543 4.4543 5.9125 5.9125 7.0260 7.0260 7.0859 7.0859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8664 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8210 -18.8210 -18.7736 -18.7736 -18.7736 -18.7735 -10.0648 -10.0647 -9.2753 -9.2707 -9.2199 -9.2190 -9.1656 -9.1610 -4.3134 -4.3082 -1.0505 -1.0017 -0.7579 -0.7051 -0.5966 -0.5099 0.2367 0.2994 0.4661 0.6094 0.7971 0.9298 1.0763 1.1781 1.3617 1.5240 1.6656 1.7494 1.7995 1.8027 2.2362 2.2532 4.0777 4.1377 6.1905 6.3240 6.5333 6.5477 6.6497 6.6736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8708 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8210 -18.8210 -18.7736 -18.7736 -18.7735 -18.7735 -9.9854 -9.9850 -9.3624 -9.3582 -9.2120 -9.2111 -9.1856 -9.1814 -4.2547 -4.2468 -1.1999 -1.1420 -0.7646 -0.6616 -0.6614 -0.5277 0.2973 0.3019 0.5925 0.6250 0.7947 0.8735 1.0596 1.1625 1.3202 1.4461 1.4946 1.6445 1.9301 1.9350 2.0260 2.0570 4.4173 4.5455 6.0760 6.2599 6.8577 6.9650 7.0977 7.1086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8724 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8211 -18.8211 -18.7736 -18.7736 -18.7735 -18.7735 -9.9287 -9.9287 -9.2849 -9.2849 -9.2778 -9.2778 -9.2585 -9.2585 -4.2479 -4.2479 -1.2661 -1.2661 -0.7375 -0.7375 -0.5797 -0.5797 0.1512 0.1512 0.5595 0.5595 0.8671 0.8671 1.1669 1.1669 1.5207 1.5207 1.5606 1.5606 2.0285 2.0285 2.1207 2.1207 4.4756 4.4756 6.1470 6.1470 7.1157 7.1157 7.1743 7.1743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8658 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8210 -18.8210 -18.7736 -18.7736 -18.7736 -18.7735 -10.0129 -10.0129 -9.2838 -9.2838 -9.2190 -9.2190 -9.2125 -9.2119 -4.3138 -4.3138 -1.0252 -1.0252 -0.8857 -0.8777 -0.6400 -0.6400 0.1920 0.1920 0.7035 0.8327 0.8886 0.8886 1.1598 1.1598 1.3499 1.4764 1.7398 1.7398 1.8750 1.8750 2.2632 2.2716 4.0397 4.0397 6.4728 6.4728 6.6463 6.6463 6.7279 6.7417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8672 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8211 -18.8211 -18.7736 -18.7735 -18.7735 -18.7735 -9.9507 -9.9504 -9.3362 -9.3302 -9.2431 -9.2367 -9.2120 -9.2111 -4.3186 -4.3134 -1.1386 -1.0901 -0.9432 -0.9268 -0.7180 -0.6617 0.1304 0.1783 0.7521 0.9661 0.9998 1.0259 1.1344 1.1640 1.4429 1.6041 1.6189 1.6658 2.0161 2.0341 2.1141 2.1327 4.0966 4.1762 6.3324 6.4663 6.8144 6.8927 6.9485 6.9780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8688 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8211 -18.8211 -18.7736 -18.7736 -18.7735 -18.7735 -9.9118 -9.9118 -9.2812 -9.2812 -9.2731 -9.2731 -9.2639 -9.2639 -4.3764 -4.3764 -1.1789 -1.1789 -0.9999 -0.9999 -0.7878 -0.7878 0.1379 0.1379 0.9284 0.9284 1.0290 1.0290 1.4279 1.4279 1.5833 1.5833 1.7100 1.7100 2.1525 2.1525 2.2047 2.2047 3.8664 3.8664 6.3860 6.3860 6.8512 6.8512 6.9432 6.9432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8552 PWs) bands (ev): -19.8205 -19.8205 -19.8205 -19.8205 -18.8211 -18.8211 -18.7735 -18.7735 -18.7735 -18.7735 -9.8942 -9.8942 -9.2787 -9.2787 -9.2684 -9.2684 -9.2684 -9.2684 -4.4922 -4.4922 -1.1780 -1.1780 -1.1780 -1.1780 -0.9441 -0.9441 0.2474 0.2474 1.2024 1.2024 1.2024 1.2024 1.5318 1.5318 1.7868 1.7868 1.7868 1.7868 2.3366 2.3366 2.3366 2.3366 3.2775 3.2775 6.4430 6.4430 6.6749 6.6749 6.6749 6.6749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9751 ev ! total energy = -296.57905648 Ry Harris-Foulkes estimate = -296.57905648 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.65649425 Ry hartree contribution = 80.65621731 Ry xc contribution = -111.20086584 Ry ewald contribution = -139.37791371 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SnI4.save init_run : 5.62s CPU 16.34s WALL ( 1 calls) electrons : 49.85s CPU 51.90s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 2.34s WALL ( 1 calls) potinit : 0.18s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 37.13s CPU 37.48s WALL ( 11 calls) sum_band : 8.01s CPU 8.20s WALL ( 11 calls) v_of_rho : 0.16s CPU 1.01s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.14s CPU 0.61s WALL ( 11 calls) newd : 4.66s CPU 4.81s WALL ( 11 calls) mix_rho : 0.28s CPU 1.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.15s WALL ( 230 calls) cegterg : 34.68s CPU 34.89s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.54s WALL ( 110 calls) addusdens : 1.66s CPU 1.67s WALL ( 11 calls) Called by *egterg: h_psi : 24.78s CPU 25.73s WALL ( 383 calls) s_psi : 2.35s CPU 2.37s WALL ( 383 calls) g_psi : 0.05s CPU 0.06s WALL ( 263 calls) cdiaghg : 3.80s CPU 3.76s WALL ( 363 calls) cegterg:over : 2.09s CPU 1.99s WALL ( 263 calls) cegterg:upda : 0.47s CPU 0.58s WALL ( 263 calls) cegterg:last : 0.25s CPU 0.30s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 20.31s CPU 20.53s WALL ( 383 calls) h_psi:vnl : 4.43s CPU 5.14s WALL ( 383 calls) add_vuspsi : 1.74s CPU 1.90s WALL ( 383 calls) General routines calbec : 3.70s CPU 4.20s WALL ( 493 calls) fft : 0.71s CPU 1.46s WALL ( 335 calls) ffts : 0.06s CPU 0.14s WALL ( 88 calls) fftw : 23.23s CPU 23.47s WALL ( 67568 calls) interpolate : 0.14s CPU 0.22s WALL ( 88 calls) Parallel routines fft_scatter : 14.45s CPU 14.41s WALL ( 67991 calls) PWSCF : 1m 2.23s CPU 1m39.16s WALL This run was terminated on: 3:20: 2 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=