Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:52 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 24 7 1851 994 157 Max 38 25 8 1858 1017 166 Sum 1345 889 253 66723 36313 5697 bravais-lattice index = 14 lattice parameter (alat) = 8.3923 a.u. unit-cell volume = 860.3206 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 8.392273 celldm(2)= 1.000000 celldm(3)= 1.680703 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 1.680703 ) 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 0.594989 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1983298), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1983298), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1983298), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1983298), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1983298), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1983298), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1983298), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1983298), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1983298), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1983298), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 66723 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 36313 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 260, 52) NL pseudopotentials 0.34 Mb ( 130, 170) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1853) G-vector shells 0.01 Mb ( 837) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 260, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.98714, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 47.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 7.5 total cpu time spent up to now is 10.7 secs total energy = -411.69472443 Ry Harris-Foulkes estimate = -411.70868495 Ry estimated scf accuracy < 0.04415913 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 3.8 total cpu time spent up to now is 13.1 secs total energy = -411.69724920 Ry Harris-Foulkes estimate = -411.71207685 Ry estimated scf accuracy < 0.02778293 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-05, avg # of iterations = 3.5 total cpu time spent up to now is 15.5 secs total energy = -411.70447674 Ry Harris-Foulkes estimate = -411.70653793 Ry estimated scf accuracy < 0.00503157 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 4.2 total cpu time spent up to now is 17.8 secs total energy = -411.70534726 Ry Harris-Foulkes estimate = -411.70623315 Ry estimated scf accuracy < 0.00210162 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 3.2 total cpu time spent up to now is 20.1 secs total energy = -411.70579775 Ry Harris-Foulkes estimate = -411.70581064 Ry estimated scf accuracy < 0.00005123 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 5.8 total cpu time spent up to now is 23.2 secs total energy = -411.70581816 Ry Harris-Foulkes estimate = -411.70581991 Ry estimated scf accuracy < 0.00000505 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.9 total cpu time spent up to now is 25.4 secs total energy = -411.70581899 Ry Harris-Foulkes estimate = -411.70581896 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 5.4 total cpu time spent up to now is 28.3 secs total energy = -411.70581911 Ry Harris-Foulkes estimate = -411.70581920 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 4.2 total cpu time spent up to now is 30.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4513 PWs) bands (ev): -34.2849 -34.2849 -15.5514 -15.5514 -15.1879 -15.1879 -15.1560 -15.1560 -3.5636 -3.5636 -2.4339 -2.4339 -0.3527 -0.3527 -0.3410 -0.3410 -0.2683 -0.2683 -0.2348 -0.2348 -0.0063 -0.0063 0.0135 0.0135 0.0580 0.0580 0.1365 0.1365 0.1796 0.1796 0.2158 0.2158 2.1361 2.1361 5.9067 5.9067 6.2452 6.2452 6.9884 6.9884 7.2685 7.2685 7.7049 7.7049 7.7456 7.7456 8.6540 8.6540 9.1269 9.1271 9.4413 9.4416 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 0.9995 0.9995 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 0.1983 ( 4518 PWs) bands (ev): -34.2849 -34.2849 -15.5514 -15.5514 -15.1879 -15.1879 -15.1560 -15.1560 -3.3977 -3.3977 -2.6920 -2.6920 -0.3548 -0.3548 -0.3396 -0.3396 -0.2741 -0.2741 -0.2633 -0.2633 -0.0562 -0.0562 -0.0041 -0.0041 0.0597 0.0597 0.1425 0.1425 0.1778 0.1778 0.1788 0.1788 2.9829 2.9829 5.5582 5.5582 6.1558 6.1558 6.5034 6.5034 6.8082 6.8082 7.1870 7.1870 7.3714 7.3714 8.9946 8.9946 9.5045 9.5045 9.5118 9.5118 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 0.5003 0.5003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4518 PWs) bands (ev): -34.2844 -34.2844 -15.5538 -15.5538 -15.1889 -15.1889 -15.1617 -15.1617 -3.3545 -3.3545 -2.3314 -2.3314 -0.3399 -0.3399 -0.3268 -0.3268 -0.2804 -0.2804 -0.2167 -0.2167 -0.0001 -0.0001 0.0147 0.0147 0.0757 0.0757 0.1379 0.1379 0.1632 0.1632 0.2386 0.2386 2.4037 2.4037 4.3955 4.3955 5.6173 5.6173 5.8037 5.8037 6.7554 6.7554 7.1048 7.1048 8.3814 8.3814 8.9285 8.9285 9.5457 9.5457 9.8960 9.8961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1983 ( 4516 PWs) bands (ev): -34.2844 -34.2844 -15.5538 -15.5538 -15.1889 -15.1889 -15.1616 -15.1616 -3.2037 -3.2037 -2.5510 -2.5510 -0.3420 -0.3420 -0.3270 -0.3270 -0.2907 -0.2907 -0.2339 -0.2339 -0.0394 -0.0394 0.0117 0.0117 0.0698 0.0698 0.1474 0.1474 0.1564 0.1564 0.1898 0.1898 3.0969 3.0969 4.5579 4.5579 5.2030 5.2030 5.9736 5.9736 6.1296 6.1296 6.5348 6.5348 8.2720 8.2720 9.2024 9.2024 9.8888 9.8888 10.1640 10.1640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4520 PWs) bands (ev): -34.2835 -34.2835 -15.5590 -15.5590 -15.1924 -15.1924 -15.1709 -15.1709 -2.8253 -2.8253 -2.1414 -2.1414 -0.3104 -0.3104 -0.2884 -0.2884 -0.2730 -0.2730 -0.1768 -0.1768 0.0168 0.0168 0.0470 0.0470 0.0800 0.0800 0.1018 0.1018 0.1741 0.1741 0.3433 0.3433 2.5966 2.5966 2.9623 2.9623 4.0403 4.0403 5.2592 5.2592 5.8520 5.8520 6.2976 6.2976 7.8715 7.8715 9.4179 9.4179 9.7044 9.7044 10.3633 10.3636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1983 ( 4520 PWs) bands (ev): -34.2835 -34.2835 -15.5590 -15.5590 -15.1924 -15.1924 -15.1709 -15.1709 -2.7178 -2.7178 -2.2645 -2.2645 -0.3192 -0.3192 -0.2917 -0.2917 -0.2704 -0.2704 -0.1897 -0.1897 0.0004 0.0004 0.0469 0.0469 0.0770 0.0770 0.1101 0.1101 0.1776 0.1776 0.2825 0.2825 2.5561 2.5561 3.0708 3.0708 4.4293 4.4293 5.2800 5.2800 5.7661 5.7661 6.2185 6.2185 8.1012 8.1012 8.7888 8.7888 9.3745 9.3745 10.1702 10.1702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4554 PWs) bands (ev): -34.2830 -34.2830 -15.5619 -15.5619 -15.1954 -15.1954 -15.1743 -15.1743 -2.4208 -2.4208 -2.1175 -2.1175 -0.2977 -0.2977 -0.2861 -0.2861 -0.2267 -0.2267 -0.1267 -0.1267 0.0339 0.0339 0.0364 0.0364 0.0896 0.0896 0.1429 0.1429 0.2747 0.2747 0.2930 0.2930 1.8684 1.8684 2.6916 2.6916 4.1923 4.1923 5.0423 5.0423 5.0930 5.0930 6.0128 6.0128 7.5645 7.5645 9.4935 9.4935 9.5712 9.5712 10.9024 10.9025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1983 ( 4522 PWs) bands (ev): -34.2830 -34.2830 -15.5618 -15.5618 -15.1954 -15.1954 -15.1742 -15.1742 -2.4118 -2.4118 -2.1022 -2.1022 -0.2988 -0.2988 -0.2908 -0.2908 -0.2312 -0.2312 -0.1278 -0.1278 0.0247 0.0247 0.0367 0.0367 0.0848 0.0848 0.1423 0.1423 0.2796 0.2796 0.2958 0.2958 1.8368 1.8368 2.2923 2.2923 4.6337 4.6337 5.0173 5.0173 5.7699 5.7699 6.1756 6.1756 7.9000 7.9000 8.5272 8.5272 8.9381 8.9381 9.6857 9.6857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4529 PWs) bands (ev): -34.2837 -34.2837 -15.5577 -15.5577 -15.1908 -15.1908 -15.1695 -15.1695 -2.9814 -2.9814 -2.1815 -2.1815 -0.3156 -0.3156 -0.3014 -0.3014 -0.2835 -0.2835 -0.1887 -0.1887 0.0128 0.0128 0.0364 0.0364 0.0762 0.0762 0.1136 0.1136 0.1674 0.1674 0.3139 0.3139 2.8221 2.8221 3.2059 3.2059 4.3227 4.3227 4.9851 4.9851 5.8581 5.8581 6.5216 6.5216 8.9257 8.9257 9.4764 9.4764 9.8297 9.8297 9.8499 9.8500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1983 ( 4529 PWs) bands (ev): -34.2837 -34.2837 -15.5577 -15.5577 -15.1908 -15.1908 -15.1695 -15.1695 -2.8688 -2.8688 -2.3201 -2.3201 -0.3153 -0.3153 -0.3073 -0.3073 -0.2865 -0.2865 -0.2010 -0.2010 -0.0070 -0.0070 0.0371 0.0371 0.0734 0.0734 0.1183 0.1183 0.1661 0.1661 0.2470 0.2470 2.9543 2.9543 3.3298 3.3298 4.6091 4.6091 5.0660 5.0660 5.7823 5.7823 6.1859 6.1859 8.5549 8.5549 9.1917 9.1917 9.6578 9.6578 10.2882 10.2883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4537 PWs) bands (ev): -34.2830 -34.2830 -15.5616 -15.5616 -15.1931 -15.1931 -15.1767 -15.1767 -2.4618 -2.4618 -2.0869 -2.0869 -0.2973 -0.2973 -0.2822 -0.2822 -0.2472 -0.2472 -0.1278 -0.1278 0.0369 0.0369 0.0526 0.0526 0.0839 0.0839 0.1209 0.1209 0.2049 0.2049 0.3941 0.3941 2.1737 2.1737 2.7607 2.7607 3.9727 3.9727 4.3097 4.3097 5.2342 5.2342 5.6684 5.6684 8.9528 8.9528 9.5976 9.5976 9.7439 9.7439 10.1470 10.1470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1983 ( 4542 PWs) bands (ev): -34.2830 -34.2830 -15.5617 -15.5617 -15.1931 -15.1931 -15.1767 -15.1767 -2.4074 -2.4074 -2.1279 -2.1279 -0.3005 -0.3005 -0.2845 -0.2845 -0.2478 -0.2478 -0.1358 -0.1358 0.0307 0.0307 0.0510 0.0510 0.0800 0.0800 0.1234 0.1234 0.2116 0.2116 0.3664 0.3664 2.1146 2.1146 2.4974 2.4974 4.2102 4.2102 4.7300 4.7300 5.3037 5.3037 5.8103 5.8103 8.7316 8.7316 8.9221 8.9221 9.7269 9.7269 10.2318 10.2320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4551 PWs) bands (ev): -34.2828 -34.2828 -15.5629 -15.5629 -15.1909 -15.1909 -15.1823 -15.1823 -2.1695 -2.1695 -2.1559 -2.1559 -0.2948 -0.2948 -0.2703 -0.2703 -0.2464 -0.2464 -0.0945 -0.0945 0.0384 0.0384 0.0779 0.0779 0.0864 0.0864 0.1139 0.1139 0.2914 0.2914 0.3966 0.3966 2.2909 2.2909 2.4324 2.4324 3.2325 3.2325 4.7955 4.7955 4.8351 4.8351 5.0783 5.0783 9.2452 9.2452 9.7135 9.7135 9.7720 9.7720 10.5147 10.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1983 ( 4566 PWs) bands (ev): -34.2828 -34.2828 -15.5629 -15.5629 -15.1910 -15.1910 -15.1823 -15.1823 -2.1593 -2.1593 -2.1456 -2.1456 -0.2961 -0.2961 -0.2692 -0.2692 -0.2495 -0.2495 -0.1000 -0.1000 0.0353 0.0353 0.0751 0.0751 0.0816 0.0816 0.1137 0.1137 0.2916 0.2916 0.4003 0.4003 2.1163 2.1163 2.2440 2.2440 3.4796 3.4796 4.5251 4.5251 5.3720 5.3720 5.4452 5.4452 8.9207 8.9207 8.9399 8.9399 10.0626 10.0626 10.7348 10.7351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1983 ( 4516 PWs) bands (ev): -34.2844 -34.2844 -15.5538 -15.5538 -15.1889 -15.1889 -15.1616 -15.1616 -3.2086 -3.2086 -2.5430 -2.5430 -0.3401 -0.3401 -0.3284 -0.3284 -0.2910 -0.2910 -0.2327 -0.2327 -0.0384 -0.0384 0.0105 0.0105 0.0687 0.0687 0.1399 0.1399 0.1612 0.1612 0.1909 0.1909 3.0763 3.0763 4.5236 4.5236 5.2112 5.2112 5.8395 5.8395 6.1677 6.1677 6.8796 6.8796 8.4980 8.4980 9.1801 9.1801 9.4379 9.4379 9.9024 9.9024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1983 ( 4520 PWs) bands (ev): -34.2835 -34.2835 -15.5590 -15.5590 -15.1924 -15.1924 -15.1709 -15.1709 -2.7492 -2.7492 -2.2191 -2.2191 -0.3130 -0.3130 -0.2910 -0.2910 -0.2753 -0.2753 -0.1836 -0.1836 0.0068 0.0068 0.0469 0.0469 0.0732 0.0732 0.1064 0.1064 0.1740 0.1740 0.2789 0.2789 2.5473 2.5473 2.8826 2.8826 4.5402 4.5402 5.2282 5.2282 6.1283 6.1283 6.4965 6.4965 8.0417 8.0417 8.4031 8.4031 8.9357 8.9357 10.0516 10.0517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1983 ( 4542 PWs) bands (ev): -34.2830 -34.2830 -15.5617 -15.5617 -15.1931 -15.1931 -15.1767 -15.1767 -2.4301 -2.4301 -2.0994 -2.0994 -0.2983 -0.2983 -0.2843 -0.2843 -0.2496 -0.2496 -0.1333 -0.1333 0.0338 0.0338 0.0497 0.0497 0.0801 0.0801 0.1230 0.1230 0.2129 0.2129 0.3656 0.3656 2.0688 2.0688 2.4851 2.4851 4.2096 4.2096 4.7938 4.7938 5.2500 5.2500 6.0027 6.0027 8.4509 8.4509 8.8381 8.8381 9.8685 9.8686 10.0922 10.0922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3715 ev ! total energy = -411.70581915 Ry Harris-Foulkes estimate = -411.70581915 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -219.75696335 Ry hartree contribution = 146.38280076 Ry xc contribution = -131.12140026 Ry ewald contribution = -207.21023055 Ry smearing contrib. (-TS) = -0.00002576 Ry convergence has been achieved in 9 iterations Writing output data file CaxZnSbx2.save init_run : 1.08s CPU 1.38s WALL ( 1 calls) electrons : 24.63s CPU 27.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.77s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 19.99s CPU 21.38s WALL ( 10 calls) sum_band : 3.59s CPU 3.62s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.06s CPU 1.08s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 357 calls) cegterg : 18.92s CPU 19.21s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.90s WALL ( 170 calls) addusdens : 0.76s CPU 0.76s WALL ( 10 calls) Called by *egterg: h_psi : 10.62s CPU 10.83s WALL ( 1013 calls) s_psi : 0.88s CPU 0.90s WALL ( 1013 calls) g_psi : 0.02s CPU 0.03s WALL ( 826 calls) cdiaghg : 6.06s CPU 6.19s WALL ( 979 calls) cegterg:over : 0.64s CPU 0.61s WALL ( 826 calls) cegterg:upda : 0.60s CPU 0.63s WALL ( 826 calls) cegterg:last : 0.16s CPU 0.15s WALL ( 170 calls) cdiaghg:chol : 0.32s CPU 0.36s WALL ( 979 calls) cdiaghg:inve : 0.18s CPU 0.23s WALL ( 979 calls) cdiaghg:para : 0.37s CPU 0.36s WALL ( 1958 calls) Called by h_psi: h_psi:vloc : 8.56s CPU 8.76s WALL ( 1013 calls) h_psi:vnl : 2.00s CPU 2.04s WALL ( 1013 calls) add_vuspsi : 1.00s CPU 1.03s WALL ( 1013 calls) General routines calbec : 1.28s CPU 1.29s WALL ( 1183 calls) fft : 0.10s CPU 0.10s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 9.24s CPU 9.52s WALL ( 121796 calls) interpolate : 0.02s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 3.65s CPU 3.79s WALL ( 122180 calls) PWSCF : 29.16s CPU 35.65s WALL This run was terminated on: 16:27:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=