Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:27: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 49 13 2337 1663 243 Max 62 50 14 2342 1688 248 Sum 4459 3571 979 168507 120561 17649 bravais-lattice index = 14 lattice parameter (alat) = 16.0750 a.u. unit-cell volume = 2522.3786 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 250.0000 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)= 16.074954 celldm(2)= 1.000000 celldm(3)= 0.701181 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 0.701181 ) 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 1.426164 ) 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3505907 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3505907 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3505907 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3505907 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3505907 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3505907 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3505907 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3505907 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3505907 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3505907 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3505907 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3505907 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3565411), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7130822), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3565411), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7130822), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3565411), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7130822), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 168507 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 120561 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 428, 164) NL pseudopotentials 1.41 Mb ( 214, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2342) G-vector shells 0.01 Mb ( 1185) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.28 Mb ( 428, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.16 Mb ( 432, 2, 164) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 135.97173, renormalised to 136.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 70.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.23E-04, avg # of iterations = 1.8 total cpu time spent up to now is 21.0 secs total energy = -1117.77921655 Ry Harris-Foulkes estimate = -1118.67332280 Ry estimated scf accuracy < 1.13520889 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-04, avg # of iterations = 8.3 total cpu time spent up to now is 38.0 secs total energy = -1116.35079336 Ry Harris-Foulkes estimate = -1120.88974000 Ry estimated scf accuracy < 20.25196296 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-04, avg # of iterations = 6.4 total cpu time spent up to now is 53.1 secs total energy = -1118.43982678 Ry Harris-Foulkes estimate = -1118.53139348 Ry estimated scf accuracy < 0.25282725 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-04, avg # of iterations = 2.8 total cpu time spent up to now is 60.9 secs total energy = -1118.46906755 Ry Harris-Foulkes estimate = -1118.48042435 Ry estimated scf accuracy < 0.03781293 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 5.1 total cpu time spent up to now is 71.8 secs total energy = -1118.47526693 Ry Harris-Foulkes estimate = -1118.47920810 Ry estimated scf accuracy < 0.01010150 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.43E-06, avg # of iterations = 9.9 total cpu time spent up to now is 84.4 secs total energy = -1118.47698942 Ry Harris-Foulkes estimate = -1118.47710229 Ry estimated scf accuracy < 0.00023539 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 6.8 total cpu time spent up to now is 99.7 secs total energy = -1118.47718915 Ry Harris-Foulkes estimate = -1118.47721596 Ry estimated scf accuracy < 0.00009305 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-08, avg # of iterations = 2.2 total cpu time spent up to now is 106.9 secs total energy = -1118.47719881 Ry Harris-Foulkes estimate = -1118.47719991 Ry estimated scf accuracy < 0.00000432 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.18E-09, avg # of iterations = 7.6 total cpu time spent up to now is 119.8 secs total energy = -1118.47720072 Ry Harris-Foulkes estimate = -1118.47720093 Ry estimated scf accuracy < 0.00000082 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 3.2 total cpu time spent up to now is 127.5 secs total energy = -1118.47720082 Ry Harris-Foulkes estimate = -1118.47720086 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-11, avg # of iterations = 5.4 total cpu time spent up to now is 137.9 secs total energy = -1118.47720084 Ry Harris-Foulkes estimate = -1118.47720085 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 2.6 total cpu time spent up to now is 144.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14977 PWs) bands (ev): -10.3752 -10.3752 -10.3735 -10.3735 -10.3723 -10.3723 -10.3623 -10.3623 -10.3619 -10.3619 -10.3616 -10.3616 -10.3429 -10.3429 -10.3423 -10.3423 -10.3417 -10.3417 -10.3379 -10.3379 -10.3349 -10.3349 -10.3337 -10.3337 -9.3540 -9.3540 -9.3534 -9.3534 -9.3522 -9.3522 -9.3470 -9.3470 -9.3463 -9.3463 -9.3434 -9.3434 -9.3290 -9.3290 -9.3231 -9.3231 -9.3199 -9.3199 -9.3151 -9.3151 -9.3142 -9.3142 -9.3112 -9.3112 -9.3105 -9.3105 -9.3091 -9.3091 -9.3021 -9.3021 -9.3011 -9.3011 -9.2975 -9.2975 -9.2972 -9.2972 -3.4370 -3.4370 -2.0366 -2.0366 1.8390 1.8390 3.0493 3.0493 3.0524 3.0524 3.5117 3.5117 3.5289 3.5289 3.6820 3.6820 5.1798 5.1798 5.8982 5.8982 5.9091 5.9091 6.4715 6.4715 6.5041 6.5041 6.5417 6.5417 7.0885 7.0885 7.9001 7.9001 8.0794 8.0794 8.1610 8.1610 8.2602 8.2602 8.2729 8.2729 8.2966 8.2966 8.3638 8.3638 8.3740 8.3740 8.4137 8.4137 9.5365 9.5365 9.6909 9.6909 9.8649 9.8649 9.9199 9.9199 10.0234 10.0234 10.0453 10.0453 10.0628 10.0628 10.0944 10.0944 10.1259 10.1259 10.1767 10.1767 10.1884 10.1884 10.2541 10.2541 10.2686 10.2686 10.6960 10.6960 11.9494 11.9494 12.0317 12.0317 12.1697 12.1697 12.6572 12.6572 12.6701 12.6701 12.8431 12.8431 12.8625 12.8625 12.9007 12.9007 12.9124 12.9124 12.9468 12.9468 12.9486 12.9486 12.9857 12.9858 13.2050 13.2050 13.2298 13.2536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3565 ( 15079 PWs) bands (ev): -10.3734 -10.3734 -10.3726 -10.3726 -10.3712 -10.3712 -10.3647 -10.3647 -10.3637 -10.3637 -10.3636 -10.3636 -10.3420 -10.3420 -10.3410 -10.3410 -10.3397 -10.3397 -10.3381 -10.3381 -10.3354 -10.3354 -10.3348 -10.3348 -9.3538 -9.3538 -9.3526 -9.3526 -9.3518 -9.3518 -9.3464 -9.3464 -9.3457 -9.3457 -9.3442 -9.3442 -9.3285 -9.3285 -9.3248 -9.3248 -9.3204 -9.3204 -9.3196 -9.3196 -9.3184 -9.3184 -9.3166 -9.3166 -9.3070 -9.3070 -9.3033 -9.3033 -9.2994 -9.2994 -9.2992 -9.2992 -9.2976 -9.2976 -9.2965 -9.2965 -3.2754 -3.2754 -2.3040 -2.3040 2.0907 2.0907 3.2204 3.2204 3.2223 3.2223 3.5206 3.5206 3.6255 3.6255 3.6410 3.6410 5.3810 5.3810 5.5623 5.5623 5.5742 5.5742 6.1023 6.1023 6.1175 6.1175 6.8720 6.8720 7.6282 7.6282 8.0433 8.0433 8.1328 8.1328 8.1349 8.1349 8.1506 8.1506 8.3074 8.3074 8.5416 8.5416 8.6546 8.6546 8.7230 8.7230 8.8377 8.8377 8.8654 8.8654 8.9028 8.9028 9.6317 9.6317 9.6577 9.6577 9.7190 9.7190 9.8532 9.8532 10.1634 10.1634 10.1715 10.1715 10.1869 10.1869 10.1950 10.1950 10.4866 10.4866 10.5094 10.5094 10.8340 10.8340 10.9987 10.9987 11.5722 11.5722 11.7351 11.7351 11.7882 11.7882 12.2205 12.2205 12.6263 12.6263 12.6460 12.6460 12.6829 12.6829 12.6992 12.6992 12.7023 12.7023 12.9119 12.9120 12.9219 12.9219 12.9324 12.9324 12.9692 12.9692 13.0199 13.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7131 ( 15062 PWs) bands (ev): -10.3694 -10.3694 -10.3694 -10.3694 -10.3687 -10.3687 -10.3687 -10.3687 -10.3677 -10.3677 -10.3677 -10.3677 -10.3395 -10.3395 -10.3395 -10.3395 -10.3376 -10.3376 -10.3376 -10.3376 -10.3373 -10.3373 -10.3373 -10.3373 -9.3501 -9.3501 -9.3501 -9.3501 -9.3486 -9.3486 -9.3486 -9.3486 -9.3480 -9.3480 -9.3480 -9.3480 -9.3258 -9.3258 -9.3258 -9.3258 -9.3233 -9.3233 -9.3233 -9.3233 -9.3205 -9.3205 -9.3205 -9.3205 -9.3007 -9.3007 -9.3007 -9.3007 -9.2978 -9.2978 -9.2978 -9.2978 -9.2976 -9.2976 -9.2976 -9.2976 -2.8386 -2.8386 -2.8386 -2.8386 2.7681 2.7681 2.7681 2.7681 3.5803 3.5803 3.5803 3.5803 3.5855 3.5855 3.5855 3.5855 5.5080 5.5080 5.5080 5.5080 5.5160 5.5160 5.5160 5.5160 6.6697 6.6697 6.6697 6.6697 7.7246 7.7246 7.7246 7.7246 8.0927 8.0927 8.0927 8.0927 8.1193 8.1193 8.1193 8.1193 8.7315 8.7315 8.7315 8.7315 9.1898 9.1898 9.1898 9.1898 9.2468 9.2468 9.2468 9.2468 9.3535 9.3535 9.3535 9.3535 9.4126 9.4126 9.4126 9.4126 9.7941 9.7941 9.7941 9.7941 10.4472 10.4472 10.4472 10.4472 10.4596 10.4596 10.4596 10.4596 11.2444 11.2444 11.2444 11.2444 11.9002 11.9002 11.9002 11.9002 11.9511 11.9511 11.9511 11.9511 11.9886 11.9886 11.9886 11.9886 12.7515 12.7515 12.7515 12.7515 12.7719 12.7719 12.7719 12.7719 12.9599 12.9599 12.9599 12.9599 13.1854 13.1905 13.1906 13.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7812 0.7812 0.7812 0.7812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15062 PWs) bands (ev): -10.3747 -10.3747 -10.3733 -10.3733 -10.3725 -10.3725 -10.3627 -10.3627 -10.3619 -10.3619 -10.3614 -10.3614 -10.3442 -10.3442 -10.3419 -10.3419 -10.3393 -10.3393 -10.3382 -10.3382 -10.3357 -10.3357 -10.3343 -10.3343 -9.3536 -9.3536 -9.3533 -9.3533 -9.3521 -9.3521 -9.3469 -9.3469 -9.3455 -9.3455 -9.3443 -9.3443 -9.3274 -9.3274 -9.3237 -9.3237 -9.3222 -9.3222 -9.3147 -9.3147 -9.3130 -9.3130 -9.3109 -9.3109 -9.3099 -9.3099 -9.3083 -9.3083 -9.3042 -9.3042 -9.3013 -9.3013 -9.2985 -9.2985 -9.2966 -9.2966 -3.4317 -3.4317 -2.0375 -2.0375 1.9277 1.9277 2.6623 2.6623 2.8483 2.8483 3.6137 3.6137 3.7513 3.7513 4.0125 4.0125 4.7815 4.7815 5.8321 5.8321 6.0139 6.0139 6.4794 6.4794 6.5116 6.5116 6.7856 6.7856 7.2359 7.2359 7.7497 7.7497 7.8086 7.8086 8.1488 8.1488 8.3528 8.3528 8.4511 8.4511 8.5040 8.5040 8.5938 8.5938 8.7739 8.7739 8.8932 8.8932 9.1843 9.1843 9.5499 9.5499 9.6318 9.6318 9.6899 9.6899 9.7405 9.7405 9.8432 9.8432 9.8996 9.8996 10.1202 10.1202 10.1344 10.1344 10.4088 10.4088 10.4365 10.4365 10.5056 10.5056 10.5860 10.5860 10.6645 10.6645 11.5019 11.5019 11.5989 11.5989 11.8104 11.8104 11.9491 11.9491 12.0028 12.0028 12.3571 12.3571 12.5727 12.5727 12.7005 12.7005 12.8232 12.8232 12.8717 12.8717 12.9875 12.9876 13.0183 13.0183 13.2812 13.2813 13.3790 13.5106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3565 ( 15053 PWs) bands (ev): -10.3734 -10.3734 -10.3724 -10.3724 -10.3711 -10.3711 -10.3647 -10.3647 -10.3643 -10.3643 -10.3631 -10.3631 -10.3426 -10.3426 -10.3407 -10.3407 -10.3388 -10.3388 -10.3378 -10.3378 -10.3361 -10.3361 -10.3350 -10.3350 -9.3532 -9.3532 -9.3527 -9.3527 -9.3518 -9.3518 -9.3463 -9.3463 -9.3456 -9.3456 -9.3444 -9.3444 -9.3274 -9.3274 -9.3255 -9.3255 -9.3225 -9.3225 -9.3198 -9.3198 -9.3182 -9.3182 -9.3152 -9.3152 -9.3057 -9.3057 -9.3028 -9.3028 -9.3009 -9.3009 -9.2999 -9.2999 -9.2978 -9.2978 -9.2956 -9.2956 -3.2716 -3.2716 -2.3048 -2.3048 2.1904 2.1904 2.8710 2.8710 3.0348 3.0348 3.6091 3.6091 3.7411 3.7411 3.8117 3.8117 5.1359 5.1359 5.6609 5.6609 5.7866 5.7866 6.1363 6.1363 6.3177 6.3177 7.1116 7.1116 7.3320 7.3320 7.5396 7.5396 7.8205 7.8205 8.1538 8.1538 8.3542 8.3542 8.4687 8.4687 8.6333 8.6333 8.7355 8.7355 8.8521 8.8521 8.9648 8.9648 9.1223 9.1223 9.2482 9.2482 9.4105 9.4105 9.5958 9.5958 9.6956 9.6956 9.7976 9.7976 9.8123 9.8123 10.0043 10.0043 10.2643 10.2643 10.3091 10.3091 10.6794 10.6794 10.7874 10.7874 10.9400 10.9400 11.1120 11.1120 11.4439 11.4439 11.6283 11.6283 11.7144 11.7144 11.8108 11.8108 12.0049 12.0049 12.3607 12.3607 12.4698 12.4698 12.5048 12.5048 12.6498 12.6498 12.7639 12.7639 12.8136 12.8136 13.0405 13.0406 13.1396 13.1396 13.2929 13.2930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7131 ( 15036 PWs) bands (ev): -10.3699 -10.3699 -10.3698 -10.3698 -10.3688 -10.3688 -10.3687 -10.3687 -10.3671 -10.3671 -10.3671 -10.3671 -10.3400 -10.3400 -10.3400 -10.3400 -10.3376 -10.3376 -10.3374 -10.3374 -10.3369 -10.3369 -10.3367 -10.3367 -9.3499 -9.3499 -9.3497 -9.3497 -9.3491 -9.3491 -9.3487 -9.3487 -9.3481 -9.3481 -9.3480 -9.3480 -9.3264 -9.3264 -9.3261 -9.3261 -9.3238 -9.3238 -9.3232 -9.3232 -9.3201 -9.3201 -9.3198 -9.3198 -9.3004 -9.3004 -9.3001 -9.3001 -9.2991 -9.2991 -9.2986 -9.2986 -9.2965 -9.2965 -9.2964 -9.2964 -2.8377 -2.8377 -2.8377 -2.8377 2.8961 2.8961 2.8965 2.8965 3.3695 3.3695 3.3733 3.3733 3.4776 3.4776 3.4812 3.4812 5.5980 5.5980 5.6043 5.6043 5.9332 5.9332 5.9414 5.9414 6.6081 6.6081 6.6081 6.6081 7.5983 7.5983 7.6081 7.6081 7.6622 7.6622 7.6766 7.6766 8.1268 8.1268 8.1297 8.1297 8.6970 8.6970 8.7087 8.7087 8.8389 8.8389 8.8830 8.8830 9.2153 9.2153 9.2593 9.2593 9.3596 9.3596 9.3641 9.3641 9.8909 9.8909 9.9128 9.9128 10.1196 10.1196 10.1564 10.1564 10.4704 10.4704 10.4791 10.4791 10.6150 10.6150 10.6196 10.6196 11.2454 11.2454 11.2541 11.2541 11.7820 11.7820 11.7873 11.7873 11.8596 11.8596 11.8772 11.8772 12.3050 12.3050 12.3073 12.3073 12.4402 12.4402 12.4495 12.4495 12.4806 12.4806 12.4967 12.4967 12.8167 12.8167 12.8189 12.8189 12.9744 12.9744 12.9758 12.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7688 0.7688 0.6370 0.6370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15120 PWs) bands (ev): -10.3747 -10.3747 -10.3732 -10.3732 -10.3723 -10.3723 -10.3635 -10.3635 -10.3617 -10.3617 -10.3609 -10.3609 -10.3456 -10.3456 -10.3393 -10.3393 -10.3392 -10.3392 -10.3374 -10.3374 -10.3362 -10.3362 -10.3360 -10.3360 -9.3535 -9.3535 -9.3532 -9.3532 -9.3520 -9.3520 -9.3475 -9.3475 -9.3447 -9.3447 -9.3442 -9.3442 -9.3283 -9.3283 -9.3237 -9.3237 -9.3215 -9.3215 -9.3152 -9.3152 -9.3120 -9.3120 -9.3104 -9.3104 -9.3097 -9.3097 -9.3070 -9.3070 -9.3065 -9.3065 -9.3010 -9.3010 -9.3001 -9.3001 -9.2960 -9.2960 -3.4291 -3.4291 -2.0379 -2.0379 2.1767 2.1767 2.1828 2.1828 2.9149 2.9149 3.5969 3.5969 4.0757 4.0757 4.0850 4.0850 4.4869 4.4869 5.8258 5.8258 5.8376 5.8376 6.4855 6.4855 6.5179 6.5179 7.4525 7.4525 7.4575 7.4575 7.5887 7.5887 7.6260 7.6260 7.9715 7.9715 8.1422 8.1422 8.5233 8.5233 8.6572 8.6572 8.7047 8.7047 8.9249 8.9249 8.9670 8.9670 9.2185 9.2185 9.3293 9.3293 9.3340 9.3340 9.6901 9.6901 9.8004 9.8004 9.8290 9.8290 9.8360 9.8360 10.1986 10.1986 10.3979 10.3979 10.4006 10.4006 10.4316 10.4316 10.5054 10.5054 11.0341 11.0341 11.0762 11.0762 11.1012 11.1012 11.1142 11.1142 11.4387 11.4387 11.5194 11.5194 11.8033 11.8033 12.7051 12.7051 12.7233 12.7233 12.8258 12.8258 12.8338 12.8338 12.8786 12.8786 12.8896 12.8896 12.9030 12.9030 12.9082 12.9082 13.3134 13.3134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3565 ( 15054 PWs) bands (ev): -10.3734 -10.3734 -10.3726 -10.3726 -10.3707 -10.3707 -10.3653 -10.3653 -10.3643 -10.3643 -10.3627 -10.3627 -10.3438 -10.3438 -10.3385 -10.3385 -10.3385 -10.3385 -10.3381 -10.3381 -10.3361 -10.3361 -10.3361 -10.3361 -9.3528 -9.3528 -9.3526 -9.3526 -9.3521 -9.3521 -9.3467 -9.3467 -9.3451 -9.3451 -9.3445 -9.3445 -9.3282 -9.3282 -9.3252 -9.3252 -9.3213 -9.3213 -9.3206 -9.3206 -9.3181 -9.3181 -9.3149 -9.3149 -9.3045 -9.3045 -9.3034 -9.3034 -9.3011 -9.3011 -9.2997 -9.2997 -9.2989 -9.2989 -9.2951 -9.2951 -3.2696 -3.2696 -2.3052 -2.3052 2.4329 2.4329 2.4387 2.4387 3.0707 3.0707 3.6211 3.6211 3.8435 3.8435 3.8498 3.8498 5.0513 5.0513 5.7071 5.7071 5.7100 5.7100 6.3248 6.3248 6.3481 6.3481 7.3797 7.3797 7.3967 7.3967 7.4716 7.4716 7.7157 7.7157 7.7167 7.7167 8.2052 8.2052 8.5672 8.5672 8.6689 8.6689 8.7683 8.7683 8.8226 8.8226 9.1325 9.1325 9.1480 9.1480 9.4385 9.4385 9.4717 9.4717 9.5472 9.5472 9.6255 9.6255 9.6878 9.6878 9.7074 9.7074 10.3618 10.3618 10.4325 10.4325 10.5935 10.5935 10.6021 10.6021 10.7652 10.7652 10.9141 10.9141 10.9214 10.9214 11.3595 11.3595 11.4094 11.4094 11.7530 11.7530 11.7573 11.7573 11.8465 11.8465 12.1417 12.1417 12.4096 12.4096 12.4209 12.4209 12.4371 12.4371 13.0091 13.0091 13.0489 13.0489 13.2278 13.2278 13.2285 13.2285 13.2484 13.2485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7131 ( 15096 PWs) bands (ev): -10.3696 -10.3696 -10.3696 -10.3696 -10.3694 -10.3694 -10.3694 -10.3694 -10.3668 -10.3668 -10.3668 -10.3668 -10.3403 -10.3403 -10.3403 -10.3403 -10.3371 -10.3371 -10.3371 -10.3371 -10.3369 -10.3369 -10.3369 -10.3369 -9.3497 -9.3497 -9.3497 -9.3497 -9.3488 -9.3488 -9.3488 -9.3488 -9.3485 -9.3485 -9.3485 -9.3485 -9.3264 -9.3264 -9.3264 -9.3264 -9.3238 -9.3238 -9.3238 -9.3238 -9.3195 -9.3195 -9.3195 -9.3195 -9.3002 -9.3002 -9.3002 -9.3002 -9.2992 -9.2992 -9.2992 -9.2992 -9.2961 -9.2961 -9.2961 -9.2961 -2.8372 -2.8372 -2.8372 -2.8372 3.1140 3.1140 3.1140 3.1140 3.1190 3.1190 3.1190 3.1190 3.4180 3.4180 3.4180 3.4180 5.9215 5.9215 5.9215 5.9215 5.9270 5.9270 5.9270 5.9270 6.5540 6.5540 6.5540 6.5540 7.6021 7.6021 7.6021 7.6021 7.6331 7.6331 7.6331 7.6331 7.6804 7.6804 7.6804 7.6804 8.8403 8.8403 8.8403 8.8403 8.8850 8.8850 8.8850 8.8850 9.0948 9.0948 9.0948 9.0948 9.8385 9.8385 9.8385 9.8385 9.8845 9.8845 9.8845 9.8845 10.1976 10.1976 10.1976 10.1976 10.6397 10.6397 10.6397 10.6397 10.6509 10.6509 10.6509 10.6509 10.7430 10.7430 10.7430 10.7430 12.0474 12.0474 12.0474 12.0474 12.2771 12.2771 12.2771 12.2771 12.2902 12.2902 12.2902 12.2902 12.3614 12.3614 12.3614 12.3614 12.4067 12.4067 12.4067 12.4067 12.4211 12.4211 12.4211 12.4211 13.0433 13.0435 13.0446 13.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2617 ev ! total energy = -1118.47720084 Ry Harris-Foulkes estimate = -1118.47720084 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.16063358 Ry hartree contribution = 275.08937945 Ry xc contribution = -364.80043704 Ry ewald contribution = -682.60505105 Ry smearing contrib. (-TS) = -0.00045862 Ry convergence has been achieved in 12 iterations Writing output data file Zr5Sn3S.save init_run : 4.60s CPU 4.76s WALL ( 1 calls) electrons : 136.66s CPU 137.85s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 4.25s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 121.50s CPU 122.52s WALL ( 13 calls) sum_band : 13.40s CPU 13.53s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.66s CPU 1.68s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 243 calls) cegterg : 118.74s CPU 119.73s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.21s WALL ( 117 calls) addusdens : 0.88s CPU 0.88s WALL ( 13 calls) Called by *egterg: h_psi : 65.55s CPU 66.40s WALL ( 703 calls) s_psi : 6.71s CPU 6.70s WALL ( 703 calls) g_psi : 0.10s CPU 0.10s WALL ( 577 calls) cdiaghg : 36.66s CPU 36.74s WALL ( 685 calls) cegterg:over : 5.46s CPU 5.49s WALL ( 577 calls) cegterg:upda : 3.99s CPU 4.04s WALL ( 577 calls) cegterg:last : 1.42s CPU 1.45s WALL ( 121 calls) cdiaghg:chol : 1.89s CPU 1.93s WALL ( 685 calls) cdiaghg:inve : 1.58s CPU 1.56s WALL ( 685 calls) cdiaghg:para : 3.01s CPU 3.00s WALL ( 1370 calls) Called by h_psi: h_psi:vloc : 52.70s CPU 53.58s WALL ( 703 calls) h_psi:vnl : 12.67s CPU 12.66s WALL ( 703 calls) add_vuspsi : 6.46s CPU 6.45s WALL ( 703 calls) General routines calbec : 8.28s CPU 8.27s WALL ( 820 calls) fft : 0.22s CPU 0.21s WALL ( 397 calls) ffts : 0.04s CPU 0.04s WALL ( 104 calls) fftw : 59.36s CPU 60.15s WALL ( 267524 calls) interpolate : 0.11s CPU 0.10s WALL ( 104 calls) Parallel routines fft_scatter : 31.28s CPU 31.99s WALL ( 268025 calls) PWSCF : 2m27.19s CPU 2m30.37s WALL This run was terminated on: 9:29:38 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=