Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:24:12 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 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 32 13 3 2716 711 101 Max 33 14 4 2729 738 116 Sum 2347 955 271 196043 52107 7897 bravais-lattice index = 14 lattice parameter (alat) = 9.0404 a.u. unit-cell volume = 1367.6432 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 9.040449 celldm(2)= 1.000000 celldm(3)= 2.137333 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 2.137333 ) 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 0.467873 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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: /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 K 9.00 39.09830 K( 1.00) Hg 12.00 200.59000 Hg( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion 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 [1,0,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1559576), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1559576), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1559576), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1559576), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1559576), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1559576), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1559576), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 196043 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 52107 G-vectors FFT dimensions: ( 40, 40, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 186, 62) NL pseudopotentials 0.29 Mb ( 93, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2725) G-vector shells 0.01 Mb ( 1379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 186, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 51.96101, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 66.1 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 6.1 total cpu time spent up to now is 16.1 secs total energy = -356.80775298 Ry Harris-Foulkes estimate = -356.92184654 Ry estimated scf accuracy < 0.16327558 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-04, avg # of iterations = 3.3 total cpu time spent up to now is 21.1 secs total energy = -356.85429227 Ry Harris-Foulkes estimate = -356.90551504 Ry estimated scf accuracy < 0.08596786 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 2.2 total cpu time spent up to now is 24.7 secs total energy = -356.87512541 Ry Harris-Foulkes estimate = -356.87516131 Ry estimated scf accuracy < 0.00099139 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 5.8 total cpu time spent up to now is 30.7 secs total energy = -356.87578089 Ry Harris-Foulkes estimate = -356.87594741 Ry estimated scf accuracy < 0.00035219 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 34.0 secs total energy = -356.87581416 Ry Harris-Foulkes estimate = -356.87582531 Ry estimated scf accuracy < 0.00002966 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 39.0 secs total energy = -356.87582898 Ry Harris-Foulkes estimate = -356.87582875 Ry estimated scf accuracy < 0.00000074 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.3 total cpu time spent up to now is 43.4 secs total energy = -356.87582907 Ry Harris-Foulkes estimate = -356.87582957 Ry estimated scf accuracy < 0.00000148 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.1 total cpu time spent up to now is 47.1 secs total energy = -356.87582935 Ry Harris-Foulkes estimate = -356.87582936 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 4.0 total cpu time spent up to now is 51.5 secs total energy = -356.87582936 Ry Harris-Foulkes estimate = -356.87582937 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 55.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6545 PWs) bands (ev): -24.8496 -24.8496 -24.8491 -24.8491 -8.5439 -8.5439 -8.5240 -8.5240 -8.2973 -8.2973 -8.2678 -8.2678 -8.2469 -8.2469 -8.2444 -8.2444 -4.2992 -4.2992 -4.1428 -4.1428 -2.6858 -2.6858 -2.6780 -2.6780 -2.2124 -2.2124 -2.1599 -2.1599 -1.1536 -1.1536 -1.1417 -1.1417 -0.6220 -0.6220 -0.6043 -0.6043 -0.4224 -0.4224 -0.3333 -0.3333 3.0916 3.0916 4.6186 4.6186 5.0048 5.0048 5.0544 5.0544 5.4971 5.4971 5.6904 5.6904 6.0180 6.0180 6.2600 6.2600 8.1328 8.1328 9.1190 9.1191 9.6131 9.6135 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 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 0.1560 ( 6556 PWs) bands (ev): -24.8494 -24.8494 -24.8492 -24.8492 -8.5385 -8.5385 -8.5285 -8.5285 -8.2906 -8.2906 -8.2758 -8.2758 -8.2463 -8.2463 -8.2450 -8.2450 -4.2602 -4.2602 -4.1820 -4.1820 -2.6839 -2.6839 -2.6800 -2.6800 -2.2004 -2.2004 -2.1743 -2.1743 -1.1507 -1.1507 -1.1447 -1.1447 -0.6176 -0.6176 -0.6087 -0.6087 -0.4039 -0.4039 -0.3598 -0.3598 3.3876 3.3876 4.0981 4.0981 5.0430 5.0430 5.1011 5.1011 5.5417 5.5417 5.6369 5.6369 6.0741 6.0741 6.1947 6.1947 8.7073 8.7073 9.2268 9.2268 9.4777 9.4777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6548 PWs) bands (ev): -24.8488 -24.8488 -24.8483 -24.8483 -8.5439 -8.5439 -8.5310 -8.5310 -8.2961 -8.2961 -8.2737 -8.2737 -8.2581 -8.2581 -8.2552 -8.2552 -4.0834 -4.0834 -3.9881 -3.9881 -2.6170 -2.6170 -2.6133 -2.6133 -2.2120 -2.2120 -2.1718 -2.1718 -1.0685 -1.0685 -1.0626 -1.0626 -0.6336 -0.6336 -0.6285 -0.6285 -0.4123 -0.4123 -0.3368 -0.3368 2.8758 2.8758 2.9900 2.9900 3.5123 3.5123 4.8153 4.8153 5.1409 5.1409 5.1989 5.1989 7.0946 7.0946 7.2572 7.2572 8.5014 8.5014 8.6925 8.6925 9.4753 9.4753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1560 ( 6532 PWs) bands (ev): -24.8487 -24.8487 -24.8484 -24.8484 -8.5404 -8.5404 -8.5339 -8.5339 -8.2908 -8.2908 -8.2795 -8.2795 -8.2576 -8.2576 -8.2560 -8.2560 -4.0593 -4.0593 -4.0116 -4.0116 -2.6162 -2.6162 -2.6143 -2.6143 -2.2026 -2.2026 -2.1826 -2.1826 -1.0673 -1.0673 -1.0643 -1.0643 -0.6326 -0.6326 -0.6301 -0.6301 -0.3957 -0.3957 -0.3582 -0.3582 2.8923 2.8923 2.9507 2.9507 3.8004 3.8004 4.4357 4.4357 5.1506 5.1506 5.1784 5.1784 7.1503 7.1503 7.2318 7.2318 8.4771 8.4771 9.0786 9.0786 9.5107 9.5108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6504 PWs) bands (ev): -24.8475 -24.8475 -24.8471 -24.8471 -8.5470 -8.5470 -8.5435 -8.5435 -8.2966 -8.2966 -8.2920 -8.2920 -8.2680 -8.2680 -8.2640 -8.2640 -3.7339 -3.7339 -3.7176 -3.7176 -2.4541 -2.4541 -2.4496 -2.4496 -2.1564 -2.1564 -2.1363 -2.1363 -0.8185 -0.8185 -0.8032 -0.8032 -0.6575 -0.6575 -0.6445 -0.6445 -0.3642 -0.3642 -0.3053 -0.3053 0.8924 0.8924 1.0477 1.0477 4.3005 4.3005 4.3765 4.3765 4.5229 4.5229 5.2071 5.2071 6.8464 6.8464 7.2804 7.2804 7.3881 7.3881 8.6457 8.6457 9.4612 9.4612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1560 ( 6495 PWs) bands (ev): -24.8474 -24.8474 -24.8472 -24.8472 -8.5459 -8.5459 -8.5441 -8.5441 -8.2948 -8.2948 -8.2924 -8.2924 -8.2680 -8.2680 -8.2660 -8.2660 -3.7297 -3.7297 -3.7216 -3.7216 -2.4530 -2.4530 -2.4508 -2.4508 -2.1513 -2.1513 -2.1413 -2.1413 -0.8148 -0.8148 -0.8072 -0.8072 -0.6545 -0.6545 -0.6481 -0.6481 -0.3496 -0.3496 -0.3202 -0.3202 0.9274 0.9274 1.0047 1.0047 4.3267 4.3267 4.3615 4.3615 4.6958 4.6958 5.0530 5.0530 6.9583 6.9583 7.2150 7.2150 7.3787 7.3787 7.9304 7.9304 10.3220 10.3220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6501 PWs) bands (ev): -24.8477 -24.8477 -24.8473 -24.8473 -8.5459 -8.5459 -8.5404 -8.5404 -8.2944 -8.2944 -8.2849 -8.2849 -8.2685 -8.2685 -8.2670 -8.2670 -3.8410 -3.8410 -3.7125 -3.7125 -2.5599 -2.5599 -2.4700 -2.4700 -2.2707 -2.2707 -2.0209 -2.0209 -0.9705 -0.9705 -0.8501 -0.8501 -0.6543 -0.6543 -0.6438 -0.6438 -0.3842 -0.3842 -0.3057 -0.3057 1.4750 1.4750 1.5552 1.5552 3.8444 3.8444 4.0298 4.0298 4.2709 4.2709 5.1731 5.1731 7.6714 7.6714 8.2808 8.2808 8.3286 8.3286 8.7728 8.7728 9.2296 9.2296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1560 ( 6520 PWs) bands (ev): -24.8477 -24.8477 -24.8474 -24.8474 -8.5444 -8.5444 -8.5416 -8.5416 -8.2913 -8.2913 -8.2863 -8.2863 -8.2692 -8.2692 -8.2686 -8.2686 -3.8401 -3.8401 -3.7129 -3.7129 -2.5598 -2.5598 -2.4701 -2.4701 -2.2702 -2.2702 -2.0217 -2.0217 -0.9703 -0.9703 -0.8507 -0.8507 -0.6538 -0.6538 -0.6451 -0.6451 -0.3727 -0.3727 -0.3189 -0.3189 1.4838 1.4838 1.5421 1.5421 3.8594 3.8594 4.0130 4.0130 4.4827 4.4827 4.9390 4.9390 7.6568 7.6568 8.0448 8.0448 8.3633 8.3633 8.5597 8.5597 9.6148 9.6148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6494 PWs) bands (ev): -24.8471 -24.8471 -24.8467 -24.8467 -8.5480 -8.5480 -8.5462 -8.5462 -8.2932 -8.2932 -8.2922 -8.2922 -8.2762 -8.2762 -8.2718 -8.2718 -3.7310 -3.7310 -3.4793 -3.4793 -2.4656 -2.4656 -2.4274 -2.4274 -2.3794 -2.3794 -1.7090 -1.7090 -0.7806 -0.7806 -0.7157 -0.7157 -0.7036 -0.7036 -0.6603 -0.6603 -0.3485 -0.3485 -0.0570 -0.0570 0.5168 0.5168 0.6254 0.6254 3.1826 3.1826 3.4500 3.4500 4.9878 4.9878 5.2692 5.2692 7.1917 7.1917 7.9248 7.9248 8.5130 8.5130 8.7148 8.7148 10.0701 10.0702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1560 ( 6502 PWs) bands (ev): -24.8470 -24.8470 -24.8468 -24.8468 -8.5474 -8.5474 -8.5465 -8.5465 -8.2917 -8.2917 -8.2913 -8.2913 -8.2765 -8.2765 -8.2743 -8.2743 -3.7308 -3.7308 -3.4793 -3.4793 -2.4655 -2.4655 -2.4276 -2.4276 -2.3794 -2.3794 -1.7091 -1.7091 -0.7805 -0.7805 -0.7157 -0.7157 -0.7042 -0.7042 -0.6601 -0.6601 -0.3485 -0.3485 -0.0567 -0.0567 0.5291 0.5291 0.6095 0.6095 3.2332 3.2332 3.3914 3.3914 5.1021 5.1021 5.2654 5.2654 7.1324 7.1324 7.4727 7.4727 8.5920 8.5920 8.6869 8.6869 10.3874 10.3874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.1560 ( 6532 PWs) bands (ev): -24.8487 -24.8487 -24.8484 -24.8484 -8.5404 -8.5404 -8.5339 -8.5339 -8.2908 -8.2908 -8.2795 -8.2795 -8.2576 -8.2576 -8.2560 -8.2560 -4.0593 -4.0593 -4.0116 -4.0116 -2.6162 -2.6162 -2.6143 -2.6143 -2.2026 -2.2026 -2.1826 -2.1826 -1.0673 -1.0673 -1.0643 -1.0643 -0.6326 -0.6326 -0.6301 -0.6301 -0.3957 -0.3957 -0.3582 -0.3582 2.8923 2.8923 2.9507 2.9507 3.8004 3.8004 4.4357 4.4357 5.1506 5.1506 5.1784 5.1784 7.1503 7.1503 7.2318 7.2318 8.4771 8.4771 9.0786 9.0786 9.5107 9.5107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1560 ( 6495 PWs) bands (ev): -24.8474 -24.8474 -24.8472 -24.8472 -8.5459 -8.5459 -8.5441 -8.5441 -8.2948 -8.2948 -8.2924 -8.2924 -8.2680 -8.2680 -8.2660 -8.2660 -3.7297 -3.7297 -3.7216 -3.7216 -2.4530 -2.4530 -2.4508 -2.4508 -2.1513 -2.1513 -2.1413 -2.1413 -0.8148 -0.8148 -0.8072 -0.8072 -0.6545 -0.6545 -0.6481 -0.6481 -0.3496 -0.3496 -0.3202 -0.3202 0.9274 0.9274 1.0047 1.0047 4.3267 4.3267 4.3615 4.3615 4.6958 4.6958 5.0530 5.0530 6.9584 6.9584 7.2150 7.2150 7.3787 7.3787 7.9304 7.9304 10.3220 10.3220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8542 ev ! total energy = -356.87582936 Ry Harris-Foulkes estimate = -356.87582936 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.76700682 Ry hartree contribution = 80.66866760 Ry xc contribution = -111.02735496 Ry ewald contribution = -219.75013518 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KHgSb.save init_run : 2.27s CPU 2.36s WALL ( 1 calls) electrons : 49.40s CPU 49.92s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.71s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 41.10s CPU 41.50s WALL ( 11 calls) sum_band : 6.65s CPU 6.72s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.53s CPU 1.57s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 276 calls) cegterg : 40.40s CPU 40.71s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.86s WALL ( 132 calls) addusdens : 1.26s CPU 1.27s WALL ( 11 calls) Called by *egterg: h_psi : 25.13s CPU 25.45s WALL ( 625 calls) s_psi : 0.95s CPU 0.93s WALL ( 625 calls) g_psi : 0.03s CPU 0.02s WALL ( 481 calls) cdiaghg : 13.21s CPU 13.21s WALL ( 601 calls) cegterg:over : 1.12s CPU 1.18s WALL ( 481 calls) cegterg:upda : 0.68s CPU 0.65s WALL ( 481 calls) cegterg:last : 0.28s CPU 0.28s WALL ( 142 calls) cdiaghg:chol : 0.45s CPU 0.45s WALL ( 601 calls) cdiaghg:inve : 0.34s CPU 0.28s WALL ( 601 calls) cdiaghg:para : 1.13s CPU 1.16s WALL ( 1202 calls) Called by h_psi: h_psi:vloc : 22.94s CPU 23.27s WALL ( 625 calls) h_psi:vnl : 2.17s CPU 2.16s WALL ( 625 calls) add_vuspsi : 1.06s CPU 1.08s WALL ( 625 calls) General routines calbec : 1.42s CPU 1.40s WALL ( 757 calls) fft : 0.29s CPU 0.31s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 26.12s CPU 26.52s WALL ( 113428 calls) interpolate : 0.12s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 20.68s CPU 21.06s WALL ( 113851 calls) PWSCF : 56.67s CPU 58.39s WALL This run was terminated on: 0:25:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=