Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 14:38:25 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 25 23 7 1015 933 147 Max 26 24 8 1024 958 154 Sum 913 859 253 36697 34085 5335 bravais-lattice index = 14 lattice parameter (alat) = 8.2883 a.u. unit-cell volume = 808.7882 (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 = 193.0000 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)= 8.288338 celldm(2)= 1.000000 celldm(3)= 1.640219 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 1.640219 ) 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 0.609675 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) Ag 11.00 107.86820 Ag( 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 0.2032249), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2032249), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2032249), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2032249), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2032249), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2032249), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2032249), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2032249), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2032249), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2032249), 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: 36697 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 34085 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 248, 52) NL pseudopotentials 0.32 Mb ( 124, 171) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1017) G-vector shells 0.00 Mb ( 470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 248, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 171, 2, 52) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 43.98210, renormalised to 44.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 38.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 4.2 total cpu time spent up to now is 9.6 secs total energy = -273.49580655 Ry Harris-Foulkes estimate = -273.61693926 Ry estimated scf accuracy < 0.17688795 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 3.6 total cpu time spent up to now is 12.0 secs total energy = -273.50764404 Ry Harris-Foulkes estimate = -273.64056680 Ry estimated scf accuracy < 0.28244408 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.1 secs total energy = -273.56845910 Ry Harris-Foulkes estimate = -273.57920214 Ry estimated scf accuracy < 0.02511500 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16.1 secs total energy = -273.57422125 Ry Harris-Foulkes estimate = -273.57429423 Ry estimated scf accuracy < 0.00087785 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 5.8 total cpu time spent up to now is 18.6 secs total energy = -273.57436707 Ry Harris-Foulkes estimate = -273.57438141 Ry estimated scf accuracy < 0.00004166 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-08, avg # of iterations = 2.6 total cpu time spent up to now is 20.5 secs total energy = -273.57437593 Ry Harris-Foulkes estimate = -273.57437766 Ry estimated scf accuracy < 0.00000527 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.1 total cpu time spent up to now is 22.6 secs total energy = -273.57437756 Ry Harris-Foulkes estimate = -273.57437778 Ry estimated scf accuracy < 0.00000060 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.5 total cpu time spent up to now is 24.5 secs total energy = -273.57437772 Ry Harris-Foulkes estimate = -273.57437772 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 3.9 total cpu time spent up to now is 26.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4247 PWs) bands (ev): -18.7779 -18.7779 -5.6517 -5.6517 -4.3704 -4.3704 -4.2141 -4.2141 -3.2750 -3.2750 -2.5264 -2.5264 3.5440 3.5440 3.6279 3.6279 3.7004 3.7004 3.8616 3.8616 3.8640 3.8640 3.9402 3.9402 4.3611 4.3611 4.6418 4.6418 5.1678 5.1678 5.3583 5.3583 5.3704 5.3704 7.0509 7.0509 7.1944 7.1944 7.7989 7.7989 7.9369 7.9369 7.9547 7.9547 8.8703 8.8703 10.6981 10.6981 11.3049 11.3049 11.8149 11.8163 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 0.0000 0.2032 ( 4230 PWs) bands (ev): -18.7778 -18.7778 -5.6803 -5.6803 -4.4502 -4.4502 -4.0405 -4.0405 -3.2751 -3.2751 -2.5916 -2.5916 3.3639 3.3639 3.4679 3.4679 3.6261 3.6261 3.7773 3.7773 4.0075 4.0075 4.3623 4.3623 4.4218 4.4218 4.6943 4.6943 5.1528 5.1528 5.3194 5.3194 5.3225 5.3225 7.1875 7.1875 7.2539 7.2539 7.3818 7.3818 7.6961 7.6961 7.7428 7.7428 9.7797 9.7797 10.4414 10.4414 11.6186 11.6190 11.8567 11.8571 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 0.1925-0.0000 ( 4241 PWs) bands (ev): -18.7666 -18.7666 -5.6491 -5.6491 -4.5447 -4.5447 -4.0802 -4.0802 -3.1990 -3.1990 -2.6626 -2.6626 3.4848 3.4848 3.6100 3.6100 3.7857 3.7857 3.8912 3.8912 4.0215 4.0215 4.1084 4.1084 4.4057 4.4057 4.6754 4.6754 5.1188 5.1188 5.3170 5.3170 5.3927 5.3927 6.5858 6.5858 7.0134 7.0134 7.0603 7.0603 7.7086 7.7086 7.7371 7.7371 9.7119 9.7119 10.6874 10.6874 11.5891 11.5891 12.3241 12.3241 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 0.2032 ( 4248 PWs) bands (ev): -18.7666 -18.7666 -5.6655 -5.6655 -4.5620 -4.5620 -4.0189 -4.0189 -3.1712 -3.1712 -2.7145 -2.7145 3.3934 3.3934 3.5281 3.5281 3.6596 3.6596 3.8405 3.8405 4.0751 4.0751 4.3636 4.3636 4.4440 4.4440 4.6860 4.6860 5.1227 5.1227 5.3270 5.3270 5.3685 5.3685 6.7740 6.7740 7.0395 7.0395 7.2690 7.2690 7.3315 7.3315 7.5553 7.5553 10.2874 10.2874 10.5837 10.5837 11.5154 11.5154 11.8959 11.8959 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 ( 4258 PWs) bands (ev): -18.7439 -18.7439 -5.7129 -5.7129 -4.5558 -4.5558 -4.0040 -4.0040 -3.2512 -3.2512 -2.7874 -2.7874 3.5056 3.5056 3.6838 3.6838 3.8544 3.8544 3.9573 3.9573 4.1996 4.1996 4.3446 4.3446 4.4887 4.4887 4.7327 4.7327 5.0831 5.0831 5.2880 5.2880 5.4719 5.4719 5.8808 5.8808 6.3731 6.3731 6.7098 6.7098 7.0039 7.0039 7.3410 7.3410 10.4668 10.4668 10.8935 10.8935 12.3933 12.3933 13.2123 13.2123 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 0.2032 ( 4260 PWs) bands (ev): -18.7439 -18.7439 -5.7115 -5.7115 -4.5562 -4.5562 -4.0038 -4.0038 -3.2457 -3.2457 -2.7970 -2.7970 3.3146 3.3146 3.7294 3.7294 3.8800 3.8800 4.0432 4.0432 4.2154 4.2154 4.3264 4.3264 4.4455 4.4455 4.7766 4.7766 5.0920 5.0920 5.3309 5.3309 5.4067 5.4067 6.0658 6.0658 6.4060 6.4060 6.6008 6.6008 7.0524 7.0524 7.3998 7.3998 10.4721 10.4721 11.1161 11.1161 12.1849 12.1849 12.4599 12.4599 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 ( 4260 PWs) bands (ev): -18.7325 -18.7325 -5.7733 -5.7733 -4.4758 -4.4758 -3.9104 -3.9104 -3.5047 -3.5047 -2.7250 -2.7250 3.6938 3.6938 3.7048 3.7048 3.8551 3.8551 3.9706 3.9706 4.2293 4.2293 4.4248 4.4248 4.5390 4.5390 4.6492 4.6492 4.9381 4.9381 5.2933 5.2933 5.3798 5.3798 6.0462 6.0462 6.3773 6.3773 6.3937 6.3937 6.4538 6.4538 7.1932 7.1932 10.4008 10.4008 11.4876 11.4876 12.3571 12.3571 13.7862 13.7862 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 0.2032 ( 4256 PWs) bands (ev): -18.7325 -18.7325 -5.7656 -5.7656 -4.4554 -4.4554 -3.9595 -3.9595 -3.5073 -3.5073 -2.7057 -2.7057 3.3394 3.3394 3.8270 3.8270 4.0697 4.0697 4.1385 4.1385 4.2084 4.2084 4.3228 4.3228 4.5220 4.5220 4.6752 4.6752 5.0257 5.0257 5.2714 5.2714 5.4134 5.4134 5.7575 5.7575 6.1267 6.1267 6.1948 6.1948 7.1159 7.1159 7.5380 7.5380 10.4053 10.4053 11.2476 11.2476 12.0148 12.0148 12.7594 12.7594 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 ( 4239 PWs) bands (ev): -18.7496 -18.7496 -5.6808 -5.6808 -4.5872 -4.5872 -4.0471 -4.0471 -3.1236 -3.1236 -2.8315 -2.8315 3.4271 3.4271 3.7073 3.7073 3.8422 3.8422 4.0207 4.0207 4.1273 4.1273 4.2498 4.2498 4.4624 4.4624 4.7718 4.7718 5.1190 5.1190 5.2663 5.2663 5.4843 5.4843 6.0680 6.0680 6.4301 6.4301 6.6585 6.6585 7.0497 7.0497 7.6847 7.6847 10.4379 10.4379 11.0050 11.0050 11.6129 11.6129 12.9275 12.9279 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 0.2032 ( 4253 PWs) bands (ev): -18.7496 -18.7496 -5.6815 -5.6815 -4.5902 -4.5902 -4.0464 -4.0464 -3.1103 -3.1103 -2.8380 -2.8380 3.4570 3.4570 3.5461 3.5461 3.8349 3.8349 3.9918 3.9918 4.1997 4.1997 4.2970 4.2970 4.4123 4.4123 4.7159 4.7159 5.1012 5.1012 5.2666 5.2666 5.4793 5.4793 6.0685 6.0685 6.6298 6.6298 6.8233 6.8233 7.3128 7.3128 7.4621 7.4621 10.6582 10.6582 10.9961 10.9961 11.5852 11.5852 11.9074 11.9074 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 ( 4273 PWs) bands (ev): -18.7325 -18.7325 -5.7424 -5.7424 -4.5358 -4.5358 -4.0265 -4.0265 -3.2670 -3.2670 -2.8198 -2.8198 3.5575 3.5575 3.7430 3.7430 3.9125 3.9125 4.0859 4.0859 4.2498 4.2498 4.3756 4.3756 4.4420 4.4420 4.8231 4.8231 5.0541 5.0541 5.2625 5.2625 5.3863 5.3863 5.7838 5.7838 6.0709 6.0709 6.3258 6.3258 6.6630 6.6630 7.4532 7.4532 10.9402 10.9402 11.1147 11.1147 12.1608 12.1608 13.0386 13.0386 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 0.2032 ( 4267 PWs) bands (ev): -18.7325 -18.7325 -5.7373 -5.7373 -4.5239 -4.5239 -4.0371 -4.0371 -3.2835 -3.2835 -2.8226 -2.8226 3.4724 3.4724 3.7643 3.7643 3.9754 3.9754 4.1322 4.1322 4.2330 4.2330 4.3313 4.3313 4.4912 4.4912 4.8452 4.8452 5.0872 5.0872 5.2366 5.2366 5.3959 5.3959 5.7047 5.7047 5.9644 5.9644 6.3960 6.3960 6.9699 6.9699 7.3550 7.3550 10.8315 10.8315 11.3996 11.3996 12.3270 12.3270 12.6008 12.6008 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 ( 4287 PWs) bands (ev): -18.7268 -18.7268 -5.7378 -5.7378 -4.5781 -4.5781 -4.0490 -4.0490 -3.1595 -3.1595 -2.9072 -2.9072 3.6503 3.6503 3.6697 3.6697 4.0013 4.0013 4.1943 4.1943 4.3231 4.3231 4.3417 4.3417 4.4707 4.4707 4.9566 4.9566 5.1215 5.1215 5.2346 5.2346 5.2713 5.2713 5.4509 5.4509 5.5237 5.5237 6.5338 6.5338 6.6774 6.6774 7.5167 7.5167 11.4106 11.4106 11.4631 11.4631 12.0448 12.0448 12.4838 12.4843 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 0.2032 ( 4254 PWs) bands (ev): -18.7268 -18.7268 -5.7335 -5.7335 -4.5643 -4.5643 -4.0459 -4.0459 -3.1767 -3.1767 -2.9352 -2.9352 3.7505 3.7505 3.7989 3.7989 3.8870 3.8870 4.1870 4.1870 4.2510 4.2510 4.3221 4.3221 4.4242 4.4242 5.0371 5.0371 5.1630 5.1630 5.2058 5.2058 5.4027 5.4027 5.4305 5.4305 5.4835 5.4835 6.6285 6.6285 6.7273 6.7273 7.2352 7.2352 11.5844 11.5844 11.6122 11.6122 12.4009 12.4010 12.5078 12.5096 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 0.1925-0.2032 ( 4248 PWs) bands (ev): -18.7666 -18.7666 -5.6639 -5.6639 -4.5610 -4.5610 -4.0294 -4.0294 -3.1742 -3.1742 -2.6990 -2.6990 3.3825 3.3825 3.5146 3.5146 3.6899 3.6899 3.8568 3.8568 4.0577 4.0577 4.3427 4.3427 4.4200 4.4200 4.6764 4.6764 5.1254 5.1254 5.2897 5.2897 5.4065 5.4065 6.7815 6.7815 7.0123 7.0123 7.0449 7.0449 7.5801 7.5801 7.7322 7.7322 10.0104 10.0104 11.0544 11.0544 11.1210 11.1210 12.0933 12.0936 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 0.3849-0.2032 ( 4260 PWs) bands (ev): -18.7439 -18.7439 -5.7074 -5.7074 -4.5503 -4.5503 -4.0383 -4.0383 -3.2570 -3.2570 -2.7485 -2.7485 3.3796 3.3796 3.7428 3.7428 3.8462 3.8462 4.0653 4.0653 4.1653 4.1653 4.2802 4.2802 4.4057 4.4057 4.6752 4.6752 5.0614 5.0614 5.2823 5.2823 5.4250 5.4250 5.8560 5.8560 6.4792 6.4792 6.6815 6.6815 7.4795 7.4795 7.6712 7.6712 10.5356 10.5356 10.5906 10.5906 11.8768 11.8768 12.3017 12.3017 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 0.4811-0.2032 ( 4267 PWs) bands (ev): -18.7325 -18.7325 -5.7360 -5.7360 -4.5209 -4.5209 -4.0495 -4.0495 -3.2882 -3.2882 -2.8058 -2.8058 3.5221 3.5221 3.7655 3.7655 3.9294 3.9294 4.1316 4.1316 4.2453 4.2453 4.3348 4.3348 4.4690 4.4690 4.7996 4.7996 5.0051 5.0051 5.2548 5.2548 5.3839 5.3839 5.6903 5.6903 5.9108 5.9108 6.5176 6.5176 7.0793 7.0793 7.4474 7.4474 10.8312 10.8312 11.4224 11.4224 11.8200 11.8200 12.4327 12.4327 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 8.4619 ev ! total energy = -273.57437773 Ry Harris-Foulkes estimate = -273.57437773 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -52.30938262 Ry hartree contribution = 58.50585085 Ry xc contribution = -75.34954186 Ry ewald contribution = -204.42130410 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaxAgSx2.save init_run : 2.22s CPU 2.31s WALL ( 1 calls) electrons : 21.10s CPU 21.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.54s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.28s CPU 17.63s WALL ( 10 calls) sum_band : 3.00s CPU 3.04s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.02s WALL ( 10 calls) newd : 0.83s CPU 0.86s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 357 calls) cegterg : 16.23s CPU 16.50s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.90s WALL ( 170 calls) addusdens : 0.42s CPU 0.42s WALL ( 10 calls) Called by *egterg: h_psi : 9.42s CPU 9.67s WALL ( 824 calls) s_psi : 0.96s CPU 0.99s WALL ( 824 calls) g_psi : 0.03s CPU 0.03s WALL ( 637 calls) cdiaghg : 4.78s CPU 4.69s WALL ( 790 calls) cegterg:over : 0.58s CPU 0.54s WALL ( 637 calls) cegterg:upda : 0.41s CPU 0.48s WALL ( 637 calls) cegterg:last : 0.12s CPU 0.15s WALL ( 170 calls) cdiaghg:chol : 0.26s CPU 0.28s WALL ( 790 calls) cdiaghg:inve : 0.18s CPU 0.17s WALL ( 790 calls) cdiaghg:para : 0.20s CPU 0.27s WALL ( 1580 calls) Called by h_psi: h_psi:vloc : 7.38s CPU 7.56s WALL ( 824 calls) h_psi:vnl : 2.03s CPU 2.08s WALL ( 824 calls) add_vuspsi : 1.07s CPU 1.04s WALL ( 824 calls) General routines calbec : 1.24s CPU 1.33s WALL ( 994 calls) fft : 0.06s CPU 0.06s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 8.12s CPU 8.37s WALL ( 120844 calls) interpolate : 0.02s CPU 0.02s WALL ( 80 calls) Parallel routines fft_scatter : 3.36s CPU 3.49s WALL ( 121228 calls) PWSCF : 26.73s CPU 28.29s WALL This run was terminated on: 14:38:54 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=