Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:31:33 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 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 91 91 25 3502 3502 503 Max 92 92 26 3507 3507 507 Sum 3307 3307 913 126165 126165 18149 bravais-lattice index = 14 lattice parameter (alat) = 12.2667 a.u. unit-cell volume = 1305.1624 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 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)= 12.266665 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 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. # 2 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 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: 126165 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 884, 40) NL pseudopotentials 1.48 Mb ( 442, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3505) G-vector shells 0.01 Mb ( 736) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 884, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.27 Mb ( 220, 2, 40) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 31.88485, renormalised to 32.00000 Starting wfc are 38 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.1 secs per-process dynamical memory: 67.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 9.3 secs total energy = -138.07041280 Ry Harris-Foulkes estimate = -138.51377342 Ry estimated scf accuracy < 0.58018917 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 4.2 total cpu time spent up to now is 15.1 secs total energy = -138.14864221 Ry Harris-Foulkes estimate = -138.46125983 Ry estimated scf accuracy < 0.63375393 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-03, avg # of iterations = 3.0 total cpu time spent up to now is 19.8 secs total energy = -138.30820151 Ry Harris-Foulkes estimate = -138.31523872 Ry estimated scf accuracy < 0.02075666 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.49E-05, avg # of iterations = 7.6 total cpu time spent up to now is 25.7 secs total energy = -138.31111267 Ry Harris-Foulkes estimate = -138.31145371 Ry estimated scf accuracy < 0.00113968 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-06, avg # of iterations = 8.7 total cpu time spent up to now is 32.6 secs total energy = -138.31144345 Ry Harris-Foulkes estimate = -138.31152658 Ry estimated scf accuracy < 0.00021369 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-07, avg # of iterations = 2.2 total cpu time spent up to now is 37.0 secs total energy = -138.31146606 Ry Harris-Foulkes estimate = -138.31147256 Ry estimated scf accuracy < 0.00001636 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-08, avg # of iterations = 4.0 total cpu time spent up to now is 42.7 secs total energy = -138.31147433 Ry Harris-Foulkes estimate = -138.31147434 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-10, avg # of iterations = 4.5 total cpu time spent up to now is 49.5 secs total energy = -138.31147460 Ry Harris-Foulkes estimate = -138.31147460 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-11, avg # of iterations = 2.3 total cpu time spent up to now is 54.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15665 PWs) bands (ev): -16.2695 -16.2695 -15.3537 -15.3537 -15.3068 -15.3068 -5.1312 -5.1312 -4.3127 -4.3127 -3.9238 -3.9238 -3.7318 -3.7318 -3.7318 -3.7318 -2.9332 -2.9332 -2.9332 -2.9332 -2.4000 -2.4000 -2.4000 -2.4000 -1.2570 -1.2570 5.2181 5.2181 5.6653 5.6653 5.6653 5.6653 6.9414 6.9414 6.9414 6.9414 6.9536 6.9536 8.9927 8.9927 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 ( 15791 PWs) bands (ev): -16.2613 -16.2613 -15.3558 -15.3558 -15.3149 -15.3149 -5.1277 -5.1277 -4.3623 -4.3623 -4.0082 -4.0082 -3.7703 -3.7703 -3.6083 -3.6083 -2.8771 -2.8771 -2.8463 -2.8463 -2.5572 -2.5572 -2.4147 -2.4147 -1.1229 -1.1229 5.1322 5.1322 5.4501 5.4501 5.5973 5.5973 7.3894 7.3894 7.4280 7.4280 7.7825 7.7825 8.5921 8.5921 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 ( 15757 PWs) bands (ev): -16.2478 -16.2478 -15.3537 -15.3537 -15.3337 -15.3337 -5.1211 -5.1211 -4.3938 -4.3938 -4.1622 -4.1622 -3.8239 -3.8239 -3.3952 -3.3952 -2.7955 -2.7955 -2.7550 -2.7550 -2.7431 -2.7431 -2.4373 -2.4373 -0.9910 -0.9910 5.1545 5.1545 5.3966 5.3966 5.5730 5.5730 8.1384 8.1384 8.2931 8.2931 8.3596 8.3596 8.7745 8.7745 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 ( 15791 PWs) bands (ev): -16.2613 -16.2613 -15.3558 -15.3558 -15.3149 -15.3149 -5.1277 -5.1277 -4.3623 -4.3623 -4.0082 -4.0082 -3.7703 -3.7703 -3.6083 -3.6083 -2.8771 -2.8771 -2.8463 -2.8463 -2.5572 -2.5572 -2.4147 -2.4147 -1.1229 -1.1229 5.1322 5.1322 5.4501 5.4501 5.5973 5.5973 7.3894 7.3894 7.4280 7.4280 7.7825 7.7825 8.5921 8.5921 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 ( 15801 PWs) bands (ev): -16.2586 -16.2586 -15.3575 -15.3575 -15.3165 -15.3165 -5.1268 -5.1268 -4.3943 -4.3943 -4.0219 -4.0219 -3.7371 -3.7371 -3.6120 -3.6120 -2.8789 -2.8789 -2.8003 -2.8003 -2.6013 -2.6013 -2.4132 -2.4132 -1.0859 -1.0859 4.9437 4.9437 5.5534 5.5534 5.7923 5.7923 7.1936 7.1936 7.5392 7.5392 8.2091 8.2091 8.3683 8.3683 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 ( 15755 PWs) bands (ev): -16.2469 -16.2469 -15.3581 -15.3581 -15.3304 -15.3304 -5.1206 -5.1206 -4.4378 -4.4378 -4.1670 -4.1670 -3.7329 -3.7329 -3.4667 -3.4667 -2.8571 -2.8571 -2.7141 -2.7141 -2.6750 -2.6750 -2.4426 -2.4426 -0.9907 -0.9907 5.0269 5.0269 5.5748 5.5748 5.7842 5.7842 7.8189 7.8189 7.8376 7.8376 8.1981 8.1981 8.4311 8.4311 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 ( 15777 PWs) bands (ev): -16.2423 -16.2423 -15.3504 -15.3504 -15.3438 -15.3438 -5.1174 -5.1174 -4.4212 -4.4212 -4.2553 -4.2553 -3.7262 -3.7262 -3.4024 -3.4024 -2.8283 -2.8283 -2.7769 -2.7769 -2.6344 -2.6344 -2.4584 -2.4584 -0.9666 -0.9666 5.2556 5.2556 5.5016 5.5016 5.6392 5.6392 7.9272 7.9272 8.0410 8.0410 8.3842 8.3842 8.5111 8.5111 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 ( 15787 PWs) bands (ev): -16.2513 -16.2513 -15.3565 -15.3565 -15.3265 -15.3265 -5.1225 -5.1225 -4.4021 -4.4021 -4.1425 -4.1425 -3.7281 -3.7281 -3.5192 -3.5192 -2.8426 -2.8426 -2.7359 -2.7359 -2.6828 -2.6828 -2.4322 -2.4322 -1.0270 -1.0270 5.1068 5.1068 5.3983 5.3983 5.7508 5.7508 7.5830 7.5830 8.1629 8.1629 8.2071 8.2071 8.3263 8.3263 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 ( 15757 PWs) bands (ev): -16.2478 -16.2478 -15.3537 -15.3537 -15.3337 -15.3337 -5.1211 -5.1211 -4.3938 -4.3938 -4.1622 -4.1622 -3.8239 -3.8239 -3.3952 -3.3952 -2.7955 -2.7955 -2.7550 -2.7550 -2.7431 -2.7431 -2.4373 -2.4373 -0.9910 -0.9910 5.1545 5.1545 5.3966 5.3966 5.5730 5.5730 8.1384 8.1384 8.2931 8.2931 8.3596 8.3596 8.7745 8.7746 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 ( 15755 PWs) bands (ev): -16.2469 -16.2469 -15.3581 -15.3581 -15.3304 -15.3304 -5.1206 -5.1206 -4.4378 -4.4378 -4.1670 -4.1670 -3.7329 -3.7329 -3.4667 -3.4667 -2.8571 -2.8571 -2.7141 -2.7141 -2.6750 -2.6750 -2.4426 -2.4426 -0.9907 -0.9907 5.0269 5.0269 5.5748 5.5748 5.7842 5.7842 7.8189 7.8189 7.8376 7.8376 8.1981 8.1981 8.4311 8.4311 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 ( 15720 PWs) bands (ev): -16.2407 -16.2407 -15.3640 -15.3640 -15.3320 -15.3320 -5.1182 -5.1182 -4.5061 -4.5061 -4.1826 -4.1826 -3.7317 -3.7317 -3.4062 -3.4062 -2.9274 -2.9274 -2.6901 -2.6901 -2.5741 -2.5741 -2.4636 -2.4636 -0.9606 -0.9606 5.0331 5.0331 5.8162 5.8162 6.0310 6.0310 7.2512 7.2512 7.7652 7.7652 7.9304 7.9304 8.5379 8.5393 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 ( 15748 PWs) bands (ev): -16.2379 -16.2379 -15.3593 -15.3593 -15.3401 -15.3401 -5.1158 -5.1158 -4.4942 -4.4942 -4.2508 -4.2508 -3.6906 -3.6906 -3.3973 -3.3973 -2.9003 -2.9003 -2.7275 -2.7275 -2.5288 -2.5288 -2.4982 -2.4982 -0.9489 -0.9489 5.2316 5.2316 5.7066 5.7066 5.8815 5.8815 7.4385 7.4385 7.6086 7.6086 8.2760 8.2762 8.6486 8.6487 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 ( 15777 PWs) bands (ev): -16.2423 -16.2423 -15.3504 -15.3504 -15.3438 -15.3438 -5.1174 -5.1174 -4.4212 -4.4212 -4.2553 -4.2553 -3.7262 -3.7262 -3.4024 -3.4024 -2.8283 -2.8283 -2.7769 -2.7769 -2.6344 -2.6344 -2.4584 -2.4584 -0.9666 -0.9666 5.2556 5.2556 5.5016 5.5016 5.6392 5.6392 7.9272 7.9272 8.0410 8.0410 8.3842 8.3842 8.5111 8.5111 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 ( 15755 PWs) bands (ev): -16.2469 -16.2469 -15.3581 -15.3581 -15.3304 -15.3304 -5.1206 -5.1206 -4.4378 -4.4378 -4.1670 -4.1670 -3.7329 -3.7329 -3.4667 -3.4667 -2.8571 -2.8571 -2.7141 -2.7141 -2.6750 -2.6750 -2.4426 -2.4426 -0.9907 -0.9907 5.0269 5.0269 5.5747 5.5747 5.7842 5.7842 7.8189 7.8189 7.8376 7.8376 8.1981 8.1981 8.4311 8.4311 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 ( 15787 PWs) bands (ev): -16.2513 -16.2513 -15.3565 -15.3565 -15.3265 -15.3265 -5.1225 -5.1225 -4.4021 -4.4021 -4.1425 -4.1425 -3.7281 -3.7281 -3.5192 -3.5192 -2.8426 -2.8426 -2.7359 -2.7359 -2.6828 -2.6828 -2.4322 -2.4322 -1.0270 -1.0270 5.1068 5.1068 5.3983 5.3983 5.7508 5.7508 7.5830 7.5830 8.1629 8.1629 8.2071 8.2071 8.3263 8.3263 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 ( 15776 PWs) bands (ev): -16.2396 -16.2396 -15.3549 -15.3549 -15.3425 -15.3425 -5.1165 -5.1165 -4.4631 -4.4631 -4.2646 -4.2646 -3.6713 -3.6713 -3.4303 -3.4303 -2.8513 -2.8513 -2.7625 -2.7625 -2.5732 -2.5732 -2.4791 -2.4791 -0.9537 -0.9537 5.2325 5.2325 5.6056 5.6056 5.7862 5.7862 7.7880 7.7880 7.8320 7.8320 8.1852 8.1853 8.4239 8.4241 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 ( 15777 PWs) bands (ev): -16.2423 -16.2423 -15.3504 -15.3504 -15.3438 -15.3438 -5.1174 -5.1174 -4.4212 -4.4212 -4.2553 -4.2553 -3.7262 -3.7262 -3.4024 -3.4024 -2.8283 -2.8283 -2.7769 -2.7769 -2.6344 -2.6344 -2.4584 -2.4584 -0.9666 -0.9666 5.2556 5.2556 5.5016 5.5016 5.6392 5.6392 7.9272 7.9272 8.0410 8.0410 8.3842 8.3842 8.5111 8.5111 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 ( 15776 PWs) bands (ev): -16.2396 -16.2396 -15.3549 -15.3549 -15.3425 -15.3425 -5.1165 -5.1165 -4.4631 -4.4631 -4.2646 -4.2646 -3.6713 -3.6713 -3.4303 -3.4303 -2.8513 -2.8513 -2.7625 -2.7625 -2.5732 -2.5732 -2.4791 -2.4791 -0.9537 -0.9537 5.2325 5.2325 5.6056 5.6056 5.7862 5.7862 7.7880 7.7880 7.8320 7.8320 8.1852 8.1853 8.4240 8.4241 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 ( 15748 PWs) bands (ev): -16.2379 -16.2379 -15.3593 -15.3593 -15.3401 -15.3401 -5.1158 -5.1158 -4.4942 -4.4942 -4.2508 -4.2508 -3.6906 -3.6906 -3.3973 -3.3973 -2.9003 -2.9003 -2.7275 -2.7275 -2.5288 -2.5288 -2.4982 -2.4982 -0.9489 -0.9489 5.2316 5.2316 5.7066 5.7066 5.8815 5.8815 7.4385 7.4385 7.6086 7.6086 8.2760 8.2763 8.6486 8.6487 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 6.6465 ev ! total energy = -138.31147460 Ry Harris-Foulkes estimate = -138.31147460 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -13.94197331 Ry hartree contribution = 16.72737676 Ry xc contribution = -31.13802775 Ry ewald contribution = -109.95885030 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs3Sb.save init_run : 1.63s CPU 1.76s WALL ( 1 calls) electrons : 50.37s CPU 51.39s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 42.23s CPU 42.97s WALL ( 9 calls) sum_band : 5.18s CPU 5.22s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 3.10s CPU 3.15s WALL ( 10 calls) mix_rho : 0.05s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.38s WALL ( 361 calls) cegterg : 34.49s CPU 34.73s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.21s WALL ( 171 calls) addusdens : 0.40s CPU 0.42s WALL ( 9 calls) Called by *egterg: h_psi : 25.39s CPU 25.69s WALL ( 1000 calls) s_psi : 1.43s CPU 1.27s WALL ( 1000 calls) g_psi : 0.04s CPU 0.07s WALL ( 810 calls) cdiaghg : 4.52s CPU 4.57s WALL ( 981 calls) cegterg:over : 1.25s CPU 1.23s WALL ( 810 calls) cegterg:upda : 1.58s CPU 1.53s WALL ( 810 calls) cegterg:last : 0.34s CPU 0.33s WALL ( 174 calls) cdiaghg:chol : 0.25s CPU 0.28s WALL ( 981 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 981 calls) cdiaghg:para : 0.25s CPU 0.27s WALL ( 1962 calls) Called by h_psi: h_psi:vloc : 21.16s CPU 21.35s WALL ( 1000 calls) h_psi:vnl : 4.13s CPU 4.23s WALL ( 1000 calls) add_vuspsi : 2.33s CPU 2.44s WALL ( 1000 calls) General routines calbec : 2.37s CPU 2.33s WALL ( 1171 calls) fft : 0.12s CPU 0.08s WALL ( 186 calls) fftw : 23.20s CPU 23.51s WALL ( 96212 calls) Parallel routines fft_scatter : 7.08s CPU 7.45s WALL ( 96398 calls) PWSCF : 54.96s CPU 58.82s WALL This run was terminated on: 17:32:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=