Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:27:28 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 81 22 2899 2899 418 Max 82 82 23 2903 2903 421 Sum 2917 2917 805 104459 104459 15089 bravais-lattice index = 14 lattice parameter (alat) = 11.5117 a.u. unit-cell volume = 1078.7042 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.511691 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 104459 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 736, 40) NL pseudopotentials 0.92 Mb ( 368, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2903) G-vector shells 0.00 Mb ( 641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 736, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.20 Mb ( 164, 2, 40) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 31.92356, renormalised to 32.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 102.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 9.4 secs total energy = -176.87163987 Ry Harris-Foulkes estimate = -177.11474939 Ry estimated scf accuracy < 0.32937908 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.7 total cpu time spent up to now is 14.0 secs total energy = -176.95278758 Ry Harris-Foulkes estimate = -177.07710597 Ry estimated scf accuracy < 0.23736148 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 3.1 total cpu time spent up to now is 17.9 secs total energy = -177.00851993 Ry Harris-Foulkes estimate = -177.00936472 Ry estimated scf accuracy < 0.00345051 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 11.2 total cpu time spent up to now is 24.2 secs total energy = -177.00965275 Ry Harris-Foulkes estimate = -177.00964971 Ry estimated scf accuracy < 0.00016531 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-07, avg # of iterations = 5.8 total cpu time spent up to now is 28.8 secs total energy = -177.00968881 Ry Harris-Foulkes estimate = -177.00968992 Ry estimated scf accuracy < 0.00000449 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 3.7 total cpu time spent up to now is 33.7 secs total energy = -177.00969177 Ry Harris-Foulkes estimate = -177.00969172 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-10, avg # of iterations = 3.6 total cpu time spent up to now is 38.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13107 PWs) bands (ev): -25.8673 -25.8673 -25.8531 -25.8531 -16.5574 -16.5574 -9.5966 -9.5966 -9.5343 -9.5343 -9.3348 -9.3348 -9.3348 -9.3348 -9.2673 -9.2673 -9.2673 -9.2673 -5.3457 -5.3457 -3.9077 -3.9077 -3.9077 -3.9077 -2.2144 -2.2144 4.6678 4.6678 5.1660 5.1660 5.1660 5.1660 6.1445 6.1445 7.0761 7.0761 7.0761 7.0761 7.6625 7.6625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 13044 PWs) bands (ev): -25.8659 -25.8659 -25.8544 -25.8544 -16.5583 -16.5583 -9.5927 -9.5927 -9.5392 -9.5392 -9.3332 -9.3332 -9.3296 -9.3296 -9.2747 -9.2747 -9.2715 -9.2715 -5.3490 -5.3490 -3.9393 -3.9393 -3.9030 -3.9030 -2.1160 -2.1160 4.2951 4.2951 4.7476 4.7476 4.9621 4.9621 7.0684 7.0684 7.5886 7.5886 7.6207 7.6207 7.6441 7.6444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 13019 PWs) bands (ev): -25.8622 -25.8622 -25.8578 -25.8578 -16.5596 -16.5596 -9.5793 -9.5793 -9.5546 -9.5546 -9.3212 -9.3212 -9.3150 -9.3150 -9.2927 -9.2927 -9.2882 -9.2882 -5.3524 -5.3524 -3.9751 -3.9751 -3.8953 -3.8953 -1.9821 -1.9821 3.8445 3.8445 4.5119 4.5119 4.7394 4.7394 7.6209 7.6209 8.0685 8.0685 8.0713 8.0713 8.5013 8.5014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 13044 PWs) bands (ev): -25.8659 -25.8659 -25.8544 -25.8544 -16.5583 -16.5583 -9.5927 -9.5927 -9.5392 -9.5392 -9.3332 -9.3332 -9.3296 -9.3296 -9.2747 -9.2747 -9.2715 -9.2715 -5.3490 -5.3490 -3.9393 -3.9393 -3.9030 -3.9030 -2.1160 -2.1160 4.2951 4.2951 4.7476 4.7476 4.9621 4.9621 7.0684 7.0684 7.5886 7.5886 7.6207 7.6207 7.6441 7.6441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 13043 PWs) bands (ev): -25.8656 -25.8656 -25.8547 -25.8547 -16.5585 -16.5585 -9.5939 -9.5939 -9.5407 -9.5407 -9.3461 -9.3461 -9.3156 -9.3156 -9.2845 -9.2845 -9.2616 -9.2616 -5.3495 -5.3495 -3.9425 -3.9425 -3.9026 -3.9026 -2.1044 -2.1044 4.1406 4.1406 4.8469 4.8469 5.1378 5.1378 6.9025 6.9025 7.0994 7.0994 7.3602 7.3602 7.9757 7.9757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 13041 PWs) bands (ev): -25.8631 -25.8631 -25.8569 -25.8569 -16.5597 -16.5597 -9.5876 -9.5876 -9.5524 -9.5524 -9.3470 -9.3470 -9.3033 -9.3033 -9.2947 -9.2947 -9.2655 -9.2655 -5.3511 -5.3511 -3.9604 -3.9604 -3.9006 -3.9006 -2.0251 -2.0251 3.9968 3.9968 4.6206 4.6206 4.9004 4.9004 7.0211 7.0211 7.7739 7.7739 8.0334 8.0334 8.3208 8.3208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 13035 PWs) bands (ev): -25.8604 -25.8604 -25.8595 -25.8595 -16.5601 -16.5601 -9.5768 -9.5768 -9.5641 -9.5641 -9.3335 -9.3335 -9.3175 -9.3175 -9.2857 -9.2857 -9.2765 -9.2765 -5.3511 -5.3511 -3.9628 -3.9628 -3.9038 -3.9038 -1.9909 -1.9909 3.9824 3.9824 4.4916 4.4916 4.7097 4.7097 7.6285 7.6285 7.8693 7.8693 8.0767 8.0767 8.4721 8.4721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 13016 PWs) bands (ev): -25.8639 -25.8639 -25.8562 -25.8562 -16.5592 -16.5592 -9.5874 -9.5874 -9.5484 -9.5484 -9.3380 -9.3380 -9.3106 -9.3106 -9.2955 -9.2955 -9.2680 -9.2680 -5.3510 -5.3510 -3.9571 -3.9571 -3.9032 -3.9032 -2.0346 -2.0346 4.0310 4.0310 4.5828 4.5828 4.8753 4.8753 7.3701 7.3701 7.5075 7.5075 7.8060 7.8060 8.1792 8.1792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 13019 PWs) bands (ev): -25.8622 -25.8622 -25.8578 -25.8578 -16.5596 -16.5596 -9.5793 -9.5793 -9.5546 -9.5546 -9.3212 -9.3212 -9.3150 -9.3150 -9.2927 -9.2927 -9.2882 -9.2882 -5.3524 -5.3524 -3.9751 -3.9751 -3.8953 -3.8953 -1.9821 -1.9821 3.8445 3.8445 4.5119 4.5119 4.7394 4.7394 7.6209 7.6209 8.0685 8.0685 8.0713 8.0713 8.5014 8.5014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 13041 PWs) bands (ev): -25.8631 -25.8631 -25.8569 -25.8569 -16.5597 -16.5597 -9.5876 -9.5876 -9.5524 -9.5524 -9.3470 -9.3470 -9.3033 -9.3033 -9.2947 -9.2947 -9.2655 -9.2655 -5.3511 -5.3511 -3.9604 -3.9604 -3.9006 -3.9006 -2.0251 -2.0251 3.9968 3.9968 4.6206 4.6206 4.9004 4.9004 7.0211 7.0211 7.7739 7.7739 8.0334 8.0334 8.3208 8.3208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 13019 PWs) bands (ev): -25.8627 -25.8627 -25.8572 -25.8572 -16.5603 -16.5603 -9.5940 -9.5940 -9.5557 -9.5557 -9.3641 -9.3641 -9.3074 -9.3074 -9.2790 -9.2790 -9.2526 -9.2526 -5.3503 -5.3503 -3.9569 -3.9569 -3.8945 -3.8945 -2.0550 -2.0550 4.1131 4.1131 4.8111 4.8111 5.1080 5.1080 6.4084 6.4084 7.4572 7.4572 8.1850 8.1850 8.4557 8.4558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 13002 PWs) bands (ev): -25.8614 -25.8614 -25.8585 -25.8585 -16.5606 -16.5606 -9.5878 -9.5878 -9.5629 -9.5629 -9.3567 -9.3567 -9.3156 -9.3156 -9.2714 -9.2714 -9.2611 -9.2611 -5.3496 -5.3496 -3.9493 -3.9493 -3.9043 -3.9043 -2.0390 -2.0390 4.2467 4.2467 4.5697 4.5697 4.8818 4.8818 6.7742 6.7742 7.6247 7.6247 8.3687 8.3687 8.5536 8.5536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 13035 PWs) bands (ev): -25.8604 -25.8604 -25.8595 -25.8595 -16.5601 -16.5601 -9.5768 -9.5768 -9.5641 -9.5641 -9.3335 -9.3335 -9.3175 -9.3175 -9.2857 -9.2857 -9.2765 -9.2765 -5.3511 -5.3511 -3.9628 -3.9628 -3.9038 -3.9038 -1.9909 -1.9909 3.9824 3.9824 4.4916 4.4916 4.7097 4.7097 7.6285 7.6285 7.8693 7.8693 8.0767 8.0767 8.4721 8.4721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 13041 PWs) bands (ev): -25.8631 -25.8631 -25.8569 -25.8569 -16.5597 -16.5597 -9.5876 -9.5876 -9.5524 -9.5524 -9.3470 -9.3470 -9.3033 -9.3033 -9.2947 -9.2947 -9.2655 -9.2655 -5.3511 -5.3511 -3.9604 -3.9604 -3.9006 -3.9006 -2.0251 -2.0251 3.9968 3.9968 4.6206 4.6206 4.9004 4.9004 7.0211 7.0211 7.7739 7.7739 8.0334 8.0334 8.3208 8.3208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 13016 PWs) bands (ev): -25.8639 -25.8639 -25.8562 -25.8562 -16.5592 -16.5592 -9.5874 -9.5874 -9.5484 -9.5484 -9.3380 -9.3380 -9.3106 -9.3106 -9.2955 -9.2955 -9.2680 -9.2680 -5.3510 -5.3510 -3.9571 -3.9571 -3.9032 -3.9032 -2.0346 -2.0346 4.0310 4.0310 4.5828 4.5828 4.8753 4.8753 7.3701 7.3701 7.5075 7.5075 7.8059 7.8060 8.1792 8.1792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 13026 PWs) bands (ev): -25.8611 -25.8611 -25.8588 -25.8588 -16.5604 -16.5604 -9.5837 -9.5837 -9.5634 -9.5634 -9.3468 -9.3468 -9.3189 -9.3189 -9.2769 -9.2769 -9.2652 -9.2652 -5.3499 -5.3499 -3.9489 -3.9489 -3.9097 -3.9097 -2.0217 -2.0217 4.1671 4.1671 4.5506 4.5506 4.7472 4.7472 7.2606 7.2606 7.6740 7.6740 8.0092 8.0092 8.5284 8.5284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 13035 PWs) bands (ev): -25.8604 -25.8604 -25.8595 -25.8595 -16.5601 -16.5601 -9.5768 -9.5768 -9.5641 -9.5641 -9.3335 -9.3335 -9.3175 -9.3175 -9.2857 -9.2857 -9.2765 -9.2765 -5.3511 -5.3511 -3.9628 -3.9628 -3.9038 -3.9038 -1.9909 -1.9909 3.9824 3.9824 4.4916 4.4916 4.7097 4.7097 7.6285 7.6285 7.8693 7.8693 8.0767 8.0767 8.4721 8.4721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 13026 PWs) bands (ev): -25.8611 -25.8611 -25.8588 -25.8588 -16.5604 -16.5604 -9.5837 -9.5837 -9.5634 -9.5634 -9.3468 -9.3468 -9.3189 -9.3189 -9.2769 -9.2769 -9.2652 -9.2652 -5.3499 -5.3499 -3.9489 -3.9489 -3.9097 -3.9097 -2.0217 -2.0217 4.1671 4.1671 4.5506 4.5506 4.7472 4.7472 7.2606 7.2606 7.6740 7.6740 8.0092 8.0092 8.5284 8.5285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 13002 PWs) bands (ev): -25.8614 -25.8614 -25.8585 -25.8585 -16.5606 -16.5606 -9.5878 -9.5878 -9.5629 -9.5629 -9.3567 -9.3567 -9.3156 -9.3156 -9.2714 -9.2714 -9.2611 -9.2611 -5.3496 -5.3496 -3.9493 -3.9493 -3.9043 -3.9043 -2.0390 -2.0390 4.2467 4.2467 4.5697 4.5697 4.8818 4.8818 6.7742 6.7742 7.6247 7.6247 8.3686 8.3687 8.5536 8.5536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8875 ev ! total energy = -177.00969184 Ry Harris-Foulkes estimate = -177.00969184 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.74575759 Ry hartree contribution = 36.00035266 Ry xc contribution = -41.09397399 Ry ewald contribution = -117.17031292 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file CsK2Sb.save init_run : 1.89s CPU 2.19s WALL ( 1 calls) electrons : 33.15s CPU 34.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.43s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 27.70s CPU 28.28s WALL ( 7 calls) sum_band : 4.14s CPU 4.19s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.05s WALL ( 8 calls) newd : 1.36s CPU 1.40s WALL ( 8 calls) mix_rho : 0.04s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.19s WALL ( 285 calls) cegterg : 24.76s CPU 24.97s WALL ( 133 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.44s WALL ( 133 calls) addusdens : 0.52s CPU 0.52s WALL ( 7 calls) Called by *egterg: h_psi : 18.41s CPU 18.54s WALL ( 851 calls) s_psi : 0.81s CPU 0.79s WALL ( 851 calls) g_psi : 0.04s CPU 0.05s WALL ( 699 calls) cdiaghg : 3.87s CPU 3.89s WALL ( 832 calls) cegterg:over : 0.81s CPU 0.84s WALL ( 699 calls) cegterg:upda : 0.98s CPU 1.00s WALL ( 699 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 133 calls) cdiaghg:chol : 0.28s CPU 0.24s WALL ( 832 calls) cdiaghg:inve : 0.10s CPU 0.13s WALL ( 832 calls) cdiaghg:para : 0.22s CPU 0.23s WALL ( 1664 calls) Called by h_psi: h_psi:vloc : 16.12s CPU 16.31s WALL ( 851 calls) h_psi:vnl : 2.19s CPU 2.17s WALL ( 851 calls) add_vuspsi : 1.16s CPU 1.17s WALL ( 851 calls) General routines calbec : 1.31s CPU 1.28s WALL ( 984 calls) fft : 0.03s CPU 0.06s WALL ( 148 calls) fftw : 17.66s CPU 17.88s WALL ( 76628 calls) Parallel routines fft_scatter : 5.48s CPU 5.50s WALL ( 76776 calls) PWSCF : 38.46s CPU 41.39s WALL This run was terminated on: 17:28:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=