Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:35:57 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 45 34 9 2249 1489 209 Max 46 35 10 2258 1501 218 Sum 3259 2491 673 162141 107651 15273 bravais-lattice index = 14 lattice parameter (alat) = 14.0112 a.u. unit-cell volume = 2550.9687 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 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)= 14.011184 celldm(2)= 1.000000 celldm(3)= 1.070903 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 1.070903 ) 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 0.933792 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 Cl 7.00 35.45300 Cl( 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3112639), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.3112639), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.3112639), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.3112639), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.3112639), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 162141 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 107651 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 382, 96) NL pseudopotentials 1.19 Mb ( 191, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2251) G-vector shells 0.01 Mb ( 1148) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 382, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 79.99876, renormalised to 80.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -386.10190355 Ry Harris-Foulkes estimate = -386.63060433 Ry estimated scf accuracy < 0.73442607 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.7 secs total energy = -386.22009713 Ry Harris-Foulkes estimate = -386.59319049 Ry estimated scf accuracy < 0.73269502 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.0 secs total energy = -386.39181460 Ry Harris-Foulkes estimate = -386.40057288 Ry estimated scf accuracy < 0.01929120 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 3.1 total cpu time spent up to now is 25.7 secs total energy = -386.39602735 Ry Harris-Foulkes estimate = -386.39775429 Ry estimated scf accuracy < 0.00328116 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-06, avg # of iterations = 3.9 total cpu time spent up to now is 30.3 secs total energy = -386.39696736 Ry Harris-Foulkes estimate = -386.39720168 Ry estimated scf accuracy < 0.00068426 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 34.2 secs total energy = -386.39718699 Ry Harris-Foulkes estimate = -386.39711822 Ry estimated scf accuracy < 0.00002178 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 38.8 secs total energy = -386.39698681 Ry Harris-Foulkes estimate = -386.39725253 Ry estimated scf accuracy < 0.00004445 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 43.2 secs total energy = -386.39687993 Ry Harris-Foulkes estimate = -386.39708232 Ry estimated scf accuracy < 0.00001386 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 47.9 secs total energy = -386.39703391 Ry Harris-Foulkes estimate = -386.39701603 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 52.7 secs total energy = -386.39703547 Ry Harris-Foulkes estimate = -386.39703395 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 total cpu time spent up to now is 57.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13425 PWs) bands (ev): -15.1222 -15.1222 -15.0188 -15.0188 -13.7927 -13.7927 -13.7766 -13.7766 -13.7707 -13.7707 -13.7544 -13.7544 -13.3096 -13.3096 -13.2525 -13.2525 -13.0431 -13.0431 -12.9648 -12.9648 -8.0316 -8.0316 -7.9642 -7.9642 -4.0397 -4.0397 -3.9290 -3.9290 -3.8905 -3.8905 -3.7551 -3.7551 -3.5683 -3.5683 -3.5039 -3.5039 -1.9503 -1.9503 -1.9274 -1.9274 -1.7500 -1.7500 -1.7384 -1.7384 -1.7336 -1.7336 -1.7105 -1.7105 -1.6014 -1.6014 -1.5225 -1.5225 -1.5123 -1.5123 -1.4664 -1.4664 -1.1192 -1.1192 -0.8544 -0.8544 -0.7836 -0.7836 -0.6155 -0.6155 -0.5299 -0.5299 -0.5136 -0.5136 -0.4853 -0.4853 -0.4836 -0.4836 -0.1626 -0.1626 -0.1169 -0.1169 -0.0437 -0.0437 0.0182 0.0182 1.8722 1.8722 1.9964 1.9964 5.3108 5.3108 5.3207 5.3207 5.6061 5.6061 5.6135 5.6135 6.8564 6.8564 7.0420 7.0420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3113 ( 13418 PWs) bands (ev): -15.0863 -15.0863 -15.0333 -15.0333 -13.7888 -13.7888 -13.7808 -13.7808 -13.7666 -13.7666 -13.7585 -13.7585 -13.4102 -13.4102 -13.3749 -13.3749 -12.9222 -12.9222 -12.8889 -12.8889 -7.9236 -7.9236 -7.8908 -7.8908 -4.1104 -4.1104 -4.1014 -4.1014 -3.9029 -3.9029 -3.8688 -3.8688 -3.8572 -3.8572 -3.7890 -3.7890 -1.9070 -1.9070 -1.9066 -1.9066 -1.8615 -1.8615 -1.8580 -1.8580 -1.4827 -1.4827 -1.4589 -1.4589 -1.3599 -1.3599 -1.3170 -1.3170 -1.3029 -1.3029 -1.2627 -1.2627 -1.0677 -1.0677 -0.8413 -0.8413 -0.8356 -0.8356 -0.8000 -0.8000 -0.5874 -0.5874 -0.5656 -0.5656 -0.5208 -0.5208 -0.5119 -0.5119 -0.1799 -0.1799 -0.1293 -0.1293 -0.1117 -0.1117 -0.0521 -0.0521 2.3053 2.3053 2.3569 2.3569 5.3294 5.3294 5.3386 5.3386 5.6548 5.6548 5.6579 5.6579 6.3514 6.3514 6.4893 6.4893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 13454 PWs) bands (ev): -15.0880 -15.0880 -15.0088 -15.0088 -13.8462 -13.8462 -13.8242 -13.8242 -13.7809 -13.7809 -13.7631 -13.7631 -13.3024 -13.3024 -13.2598 -13.2598 -13.0081 -13.0081 -12.9504 -12.9504 -7.9338 -7.9338 -7.8815 -7.8815 -4.1347 -4.1347 -4.0845 -4.0845 -3.8776 -3.8776 -3.7772 -3.7772 -3.5577 -3.5577 -3.5082 -3.5082 -2.0150 -2.0150 -1.9723 -1.9723 -1.8979 -1.8979 -1.7762 -1.7762 -1.6436 -1.6436 -1.6101 -1.6101 -1.5694 -1.5694 -1.5547 -1.5547 -1.4621 -1.4621 -1.4295 -1.4295 -0.9750 -0.9750 -0.9286 -0.9286 -0.9017 -0.9017 -0.7113 -0.7113 -0.5816 -0.5816 -0.5746 -0.5746 -0.5040 -0.5040 -0.4916 -0.4916 -0.1604 -0.1604 -0.1109 -0.1109 -0.0889 -0.0889 -0.0153 -0.0153 2.2183 2.2183 2.2810 2.2810 5.3023 5.3023 5.3874 5.3874 5.7446 5.7446 5.8335 5.8335 7.1916 7.1916 7.2449 7.2449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3113 ( 13445 PWs) bands (ev): -15.0569 -15.0569 -15.0162 -15.0162 -13.8411 -13.8411 -13.8302 -13.8302 -13.7767 -13.7767 -13.7678 -13.7678 -13.4051 -13.4051 -13.3794 -13.3794 -12.8936 -12.8936 -12.8687 -12.8687 -7.8272 -7.8272 -7.8016 -7.8016 -4.1691 -4.1691 -4.1543 -4.1543 -3.9838 -3.9838 -3.9693 -3.9693 -3.8287 -3.8287 -3.7756 -3.7756 -1.9802 -1.9802 -1.9516 -1.9516 -1.8816 -1.8816 -1.8642 -1.8642 -1.6827 -1.6827 -1.4745 -1.4745 -1.3443 -1.3443 -1.2997 -1.2997 -1.2633 -1.2633 -1.1230 -1.1230 -0.9645 -0.9645 -0.9306 -0.9306 -0.9221 -0.9221 -0.7977 -0.7977 -0.5570 -0.5570 -0.5453 -0.5453 -0.4932 -0.4932 -0.4824 -0.4824 -0.2270 -0.2270 -0.1711 -0.1711 -0.1497 -0.1497 -0.0903 -0.0903 2.5869 2.5869 2.6144 2.6144 5.3543 5.3543 5.3994 5.3994 5.8082 5.8082 5.8492 5.8492 6.4811 6.4811 6.5763 6.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 13474 PWs) bands (ev): -15.0416 -15.0416 -15.0081 -15.0081 -13.9063 -13.9063 -13.8773 -13.8773 -13.7840 -13.7840 -13.7632 -13.7632 -13.2907 -13.2907 -13.2717 -13.2717 -12.9735 -12.9735 -12.9417 -12.9417 -7.8256 -7.8256 -7.7968 -7.7968 -4.3036 -4.3036 -4.2597 -4.2597 -3.8222 -3.8222 -3.7468 -3.7468 -3.5362 -3.5362 -3.5157 -3.5157 -2.0929 -2.0929 -1.9581 -1.9581 -1.9352 -1.9352 -1.7870 -1.7870 -1.7070 -1.7070 -1.5837 -1.5837 -1.5119 -1.5119 -1.4920 -1.4920 -1.4698 -1.4698 -1.4255 -1.4255 -1.0547 -1.0547 -1.0028 -1.0028 -0.8155 -0.8155 -0.7669 -0.7669 -0.6620 -0.6620 -0.5806 -0.5806 -0.5165 -0.5165 -0.4958 -0.4958 -0.1620 -0.1620 -0.1593 -0.1593 -0.0954 -0.0954 -0.0506 -0.0506 2.5661 2.5661 2.5709 2.5709 5.2419 5.2419 5.3663 5.3663 5.9659 5.9659 6.1125 6.1125 7.4449 7.4449 7.4572 7.4572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3113 ( 13452 PWs) bands (ev): -15.0203 -15.0203 -15.0031 -15.0031 -13.9005 -13.9005 -13.8862 -13.8862 -13.7790 -13.7790 -13.7686 -13.7686 -13.3985 -13.3985 -13.3859 -13.3859 -12.8660 -12.8660 -12.8527 -12.8527 -7.7220 -7.7220 -7.7076 -7.7076 -4.3110 -4.3110 -4.2830 -4.2830 -4.0309 -4.0309 -4.0100 -4.0100 -3.7701 -3.7701 -3.7289 -3.7289 -2.0115 -2.0115 -1.9907 -1.9907 -1.8972 -1.8972 -1.7879 -1.7879 -1.7480 -1.7480 -1.6875 -1.6875 -1.3487 -1.3487 -1.3272 -1.3272 -1.1426 -1.1426 -1.0735 -1.0735 -1.0427 -1.0427 -1.0143 -1.0143 -0.8594 -0.8594 -0.7111 -0.7111 -0.5526 -0.5526 -0.5429 -0.5429 -0.4804 -0.4804 -0.4666 -0.4666 -0.2671 -0.2671 -0.2409 -0.2409 -0.1445 -0.1445 -0.1278 -0.1278 2.8834 2.8834 2.8941 2.8941 5.3084 5.3084 5.3818 5.3818 6.0371 6.0371 6.1045 6.1045 6.6374 6.6374 6.6579 6.6579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 13447 PWs) bands (ev): -15.0428 -15.0428 -15.0068 -15.0068 -13.9106 -13.9106 -13.8712 -13.8712 -13.7852 -13.7852 -13.7642 -13.7642 -13.2907 -13.2907 -13.2717 -13.2717 -12.9709 -12.9709 -12.9442 -12.9442 -7.8236 -7.8236 -7.7985 -7.7985 -4.3554 -4.3554 -4.2136 -4.2136 -3.8580 -3.8580 -3.6947 -3.6947 -3.5429 -3.5429 -3.5127 -3.5127 -2.1407 -2.1407 -1.9581 -1.9581 -1.8449 -1.8449 -1.7840 -1.7840 -1.6848 -1.6848 -1.6181 -1.6181 -1.5362 -1.5362 -1.5144 -1.5144 -1.4761 -1.4761 -1.3142 -1.3142 -1.1818 -1.1818 -1.0709 -1.0709 -0.7423 -0.7423 -0.7070 -0.7070 -0.6278 -0.6278 -0.5990 -0.5990 -0.5465 -0.5465 -0.5373 -0.5373 -0.1925 -0.1925 -0.1355 -0.1355 -0.0947 -0.0947 -0.0428 -0.0428 2.5850 2.5850 2.5998 2.5998 5.1927 5.1927 5.4773 5.4773 5.8518 5.8518 6.0782 6.0782 7.4015 7.4015 7.5064 7.5064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3113 ( 13447 PWs) bands (ev): -15.0210 -15.0210 -15.0024 -15.0024 -13.9036 -13.9036 -13.8788 -13.8788 -13.7861 -13.7861 -13.7667 -13.7667 -13.3975 -13.3975 -13.3860 -13.3860 -12.8651 -12.8651 -12.8536 -12.8536 -7.7208 -7.7208 -7.7084 -7.7084 -4.3634 -4.3634 -4.2232 -4.2232 -4.0648 -4.0648 -4.0091 -4.0091 -3.7835 -3.7835 -3.6840 -3.6840 -2.0627 -2.0627 -1.9119 -1.9119 -1.8580 -1.8580 -1.8364 -1.8364 -1.7487 -1.7487 -1.6422 -1.6422 -1.3494 -1.3494 -1.3083 -1.3083 -1.2453 -1.2453 -1.1663 -1.1663 -1.0453 -1.0453 -0.9770 -0.9770 -0.7887 -0.7887 -0.7355 -0.7355 -0.5620 -0.5620 -0.5183 -0.5183 -0.4933 -0.4933 -0.4568 -0.4568 -0.2582 -0.2582 -0.2182 -0.2182 -0.1720 -0.1720 -0.1293 -0.1293 2.9079 2.9079 2.9160 2.9160 5.2345 5.2345 5.5149 5.5149 5.8707 5.8707 6.1240 6.1240 6.6273 6.6273 6.6686 6.6686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3113 ( 13445 PWs) bands (ev): -15.0569 -15.0569 -15.0162 -15.0162 -13.8411 -13.8411 -13.8302 -13.8302 -13.7767 -13.7767 -13.7678 -13.7678 -13.4051 -13.4051 -13.3794 -13.3794 -12.8936 -12.8936 -12.8687 -12.8687 -7.8272 -7.8272 -7.8016 -7.8016 -4.1691 -4.1691 -4.1543 -4.1543 -3.9838 -3.9838 -3.9693 -3.9693 -3.8287 -3.8287 -3.7756 -3.7756 -1.9802 -1.9802 -1.9516 -1.9516 -1.8816 -1.8816 -1.8642 -1.8642 -1.6827 -1.6827 -1.4745 -1.4745 -1.3443 -1.3443 -1.2997 -1.2997 -1.2633 -1.2633 -1.1230 -1.1230 -0.9645 -0.9645 -0.9306 -0.9306 -0.9221 -0.9221 -0.7976 -0.7976 -0.5570 -0.5570 -0.5453 -0.5453 -0.4932 -0.4932 -0.4824 -0.4824 -0.2270 -0.2270 -0.1711 -0.1711 -0.1497 -0.1497 -0.0903 -0.0903 2.5869 2.5869 2.6144 2.6144 5.3543 5.3543 5.3994 5.3994 5.8082 5.8082 5.8492 5.8492 6.4811 6.4811 6.5763 6.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.4451 ev ! total energy = -386.39703563 Ry Harris-Foulkes estimate = -386.39703552 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -92.65725075 Ry hartree contribution = 75.70912500 Ry xc contribution = -132.83966277 Ry ewald contribution = -236.60924710 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SbCl5.save init_run : 1.47s CPU 1.57s WALL ( 1 calls) electrons : 53.02s CPU 53.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 43.37s CPU 43.85s WALL ( 12 calls) sum_band : 7.66s CPU 7.75s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 1.88s CPU 1.92s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.14s WALL ( 225 calls) cegterg : 40.89s CPU 41.28s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.49s WALL ( 108 calls) addusdens : 0.77s CPU 0.78s WALL ( 12 calls) Called by *egterg: h_psi : 27.30s CPU 27.68s WALL ( 428 calls) s_psi : 3.33s CPU 3.34s WALL ( 428 calls) g_psi : 0.04s CPU 0.04s WALL ( 311 calls) cdiaghg : 7.15s CPU 7.17s WALL ( 410 calls) cegterg:over : 1.53s CPU 1.57s WALL ( 311 calls) cegterg:upda : 1.09s CPU 1.08s WALL ( 311 calls) cegterg:last : 0.42s CPU 0.43s WALL ( 108 calls) cdiaghg:chol : 0.33s CPU 0.33s WALL ( 410 calls) cdiaghg:inve : 0.22s CPU 0.21s WALL ( 410 calls) cdiaghg:para : 0.46s CPU 0.44s WALL ( 820 calls) Called by h_psi: h_psi:vloc : 21.45s CPU 21.78s WALL ( 428 calls) h_psi:vnl : 5.80s CPU 5.84s WALL ( 428 calls) add_vuspsi : 3.08s CPU 3.17s WALL ( 428 calls) General routines calbec : 3.71s CPU 3.65s WALL ( 536 calls) fft : 0.25s CPU 0.25s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 24.25s CPU 24.63s WALL ( 133252 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 15.14s CPU 15.29s WALL ( 133714 calls) PWSCF : 0m58.45s CPU 1m 0.53s WALL This run was terminated on: 8:36:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=