Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:31:59 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 77 48 13 3207 1576 229 Max 78 49 14 3212 1591 234 Sum 5587 3463 955 231069 113779 16627 bravais-lattice index = 14 lattice parameter (alat) = 15.8813 a.u. unit-cell volume = 2381.5515 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 15.881257 celldm(2)= 1.000000 celldm(3)= 0.686554 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 0.686554 ) 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 1.456550 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) N 5.00 14.00670 N( 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 ) ( 0.3432770 ) 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 0.3641374), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7282748), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3641374), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7282748), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3641374), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7282748), 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: 231069 G-vectors FFT dimensions: ( 96, 96, 64) Smooth grid: 113779 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 422, 160) NL pseudopotentials 1.26 Mb ( 211, 392) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 3209) G-vector shells 0.01 Mb ( 1513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.12 Mb ( 422, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.91 Mb ( 392, 2, 160) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 133.97178, renormalised to 134.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 71.1 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 total cpu time spent up to now is 16.0 secs total energy = -1115.77820537 Ry Harris-Foulkes estimate = -1117.45111110 Ry estimated scf accuracy < 2.12261702 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 7.3 total cpu time spent up to now is 34.3 secs total energy = -1114.68904790 Ry Harris-Foulkes estimate = -1120.38336769 Ry estimated scf accuracy < 20.68363626 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 5.4 total cpu time spent up to now is 47.3 secs total energy = -1116.98037378 Ry Harris-Foulkes estimate = -1117.17475667 Ry estimated scf accuracy < 0.58473091 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 6.0 total cpu time spent up to now is 58.6 secs total energy = -1117.05207151 Ry Harris-Foulkes estimate = -1117.18457098 Ry estimated scf accuracy < 0.74183622 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 2.1 total cpu time spent up to now is 65.6 secs total energy = -1117.07701535 Ry Harris-Foulkes estimate = -1117.09646112 Ry estimated scf accuracy < 0.06142334 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 6.3 total cpu time spent up to now is 79.6 secs total energy = -1117.09799809 Ry Harris-Foulkes estimate = -1117.11438781 Ry estimated scf accuracy < 0.14336171 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 2.1 total cpu time spent up to now is 88.4 secs total energy = -1117.10256818 Ry Harris-Foulkes estimate = -1117.10383425 Ry estimated scf accuracy < 0.01264455 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-06, avg # of iterations = 6.7 total cpu time spent up to now is 99.0 secs total energy = -1117.10374994 Ry Harris-Foulkes estimate = -1117.10392017 Ry estimated scf accuracy < 0.00174543 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 11.3 total cpu time spent up to now is 115.9 secs total energy = -1117.10401401 Ry Harris-Foulkes estimate = -1117.10406233 Ry estimated scf accuracy < 0.00026536 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 4.8 total cpu time spent up to now is 125.3 secs total energy = -1117.10406211 Ry Harris-Foulkes estimate = -1117.10406588 Ry estimated scf accuracy < 0.00002516 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.9 total cpu time spent up to now is 135.0 secs total energy = -1117.10406277 Ry Harris-Foulkes estimate = -1117.10406713 Ry estimated scf accuracy < 0.00002261 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 142.9 secs total energy = -1117.10406431 Ry Harris-Foulkes estimate = -1117.10406474 Ry estimated scf accuracy < 0.00000236 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 4.7 total cpu time spent up to now is 154.0 secs total energy = -1117.10406471 Ry Harris-Foulkes estimate = -1117.10406492 Ry estimated scf accuracy < 0.00000072 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 162.3 secs total energy = -1117.10406480 Ry Harris-Foulkes estimate = -1117.10406481 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 5.0 total cpu time spent up to now is 175.4 secs total energy = -1117.10406482 Ry Harris-Foulkes estimate = -1117.10406483 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 2.0 total cpu time spent up to now is 182.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14191 PWs) bands (ev): -10.3850 -10.3850 -10.3812 -10.3812 -10.3802 -10.3802 -10.3664 -10.3664 -10.3662 -10.3662 -10.3655 -10.3655 -10.3566 -10.3566 -10.3557 -10.3557 -10.3539 -10.3539 -10.3494 -10.3494 -10.3463 -10.3463 -10.3447 -10.3447 -9.3662 -9.3662 -9.3652 -9.3652 -9.3649 -9.3649 -9.3585 -9.3585 -9.3576 -9.3576 -9.3529 -9.3529 -9.3397 -9.3397 -9.3307 -9.3307 -9.3303 -9.3303 -9.3272 -9.3272 -9.3244 -9.3244 -9.3239 -9.3239 -9.3190 -9.3190 -9.3154 -9.3154 -9.3139 -9.3139 -9.3102 -9.3102 -9.3101 -9.3101 -9.3098 -9.3098 -2.0812 -2.0812 -1.1932 -1.1932 1.5593 1.5593 2.8681 2.8681 2.8735 2.8735 3.7068 3.7068 3.7174 3.7174 4.1642 4.1642 6.3813 6.3813 6.9529 6.9529 7.0740 7.0740 7.1366 7.1366 7.6461 7.6461 7.8179 7.8179 7.9688 7.9688 8.0681 8.0681 8.1714 8.1714 8.3172 8.3172 8.4167 8.4167 8.4222 8.4222 8.4409 8.4409 8.5984 8.5984 8.6270 8.6270 8.6338 8.6338 9.6448 9.6448 9.8611 9.8611 9.8988 9.8988 9.9394 9.9394 9.9713 9.9713 9.9788 9.9788 10.2077 10.2077 10.2590 10.2590 10.2885 10.2885 10.2962 10.2962 10.3521 10.3521 10.4112 10.4112 10.4853 10.4853 10.7553 10.7553 12.0754 12.0754 12.1572 12.1572 12.6467 12.6467 12.7311 12.7311 12.7379 12.7379 12.7924 12.7924 12.8399 12.8399 12.9491 12.9491 12.9708 12.9708 13.2537 13.2537 13.3250 13.3250 13.3898 13.3898 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 k = 0.0000 0.0000 0.3641 ( 14155 PWs) bands (ev): -10.3824 -10.3824 -10.3804 -10.3804 -10.3789 -10.3789 -10.3700 -10.3700 -10.3689 -10.3689 -10.3684 -10.3684 -10.3555 -10.3555 -10.3536 -10.3536 -10.3509 -10.3509 -10.3496 -10.3496 -10.3466 -10.3466 -10.3458 -10.3458 -9.3666 -9.3666 -9.3644 -9.3644 -9.3643 -9.3643 -9.3573 -9.3573 -9.3556 -9.3556 -9.3531 -9.3531 -9.3395 -9.3395 -9.3343 -9.3343 -9.3307 -9.3307 -9.3289 -9.3289 -9.3280 -9.3280 -9.3280 -9.3280 -9.3188 -9.3188 -9.3127 -9.3127 -9.3101 -9.3101 -9.3089 -9.3089 -9.3085 -9.3085 -9.3082 -9.3082 -1.9645 -1.9645 -1.3399 -1.3399 1.8362 1.8362 3.0592 3.0592 3.0637 3.0637 3.6027 3.6027 3.7384 3.7384 3.7466 3.7466 6.5550 6.5550 6.5831 6.5831 6.7395 6.7395 7.4154 7.4154 7.4550 7.4550 7.5373 7.5373 8.1000 8.1000 8.2667 8.2667 8.3271 8.3271 8.5299 8.5299 8.5395 8.5395 8.5755 8.5755 8.8031 8.8031 8.8724 8.8724 8.9206 8.9206 8.9299 8.9299 9.0064 9.0064 9.7336 9.7336 9.7485 9.7485 9.9134 9.9134 10.0017 10.0017 10.0262 10.0262 10.1298 10.1298 10.1394 10.1394 10.2428 10.2428 10.3160 10.3160 10.5514 10.5514 10.5668 10.5668 10.8821 10.8821 10.9568 10.9568 11.6680 11.6680 12.0683 12.0683 12.1150 12.1150 12.1323 12.1323 12.7605 12.7605 12.7969 12.7969 12.8514 12.8514 12.8607 12.8607 12.9150 12.9150 13.1142 13.1142 13.1864 13.1864 13.2076 13.2076 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 0.9981 0.9981 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 0.0000-0.7283 ( 14244 PWs) bands (ev): -10.3764 -10.3764 -10.3764 -10.3764 -10.3757 -10.3757 -10.3757 -10.3757 -10.3746 -10.3746 -10.3746 -10.3746 -10.3517 -10.3517 -10.3517 -10.3517 -10.3490 -10.3490 -10.3490 -10.3490 -10.3483 -10.3483 -10.3483 -10.3483 -9.3612 -9.3612 -9.3612 -9.3612 -9.3596 -9.3596 -9.3596 -9.3596 -9.3588 -9.3588 -9.3588 -9.3588 -9.3371 -9.3371 -9.3371 -9.3371 -9.3339 -9.3339 -9.3339 -9.3339 -9.3303 -9.3303 -9.3303 -9.3303 -9.3116 -9.3116 -9.3116 -9.3116 -9.3085 -9.3085 -9.3085 -9.3085 -9.3075 -9.3075 -9.3075 -9.3075 -1.6668 -1.6668 -1.6668 -1.6668 2.6018 2.6018 2.6018 2.6018 3.5022 3.5022 3.5022 3.5022 3.5025 3.5025 3.5025 3.5025 6.6545 6.6545 6.6545 6.6545 6.6890 6.6890 6.6890 6.6890 7.6471 7.6471 7.6471 7.6471 8.3546 8.3546 8.3546 8.3546 8.4198 8.4198 8.4198 8.4198 8.5716 8.5716 8.5716 8.5716 9.0456 9.0456 9.0456 9.0456 9.4583 9.4583 9.4583 9.4583 9.4888 9.4888 9.4888 9.4888 9.5676 9.5676 9.5676 9.5676 9.6544 9.6544 9.6544 9.6544 9.9379 9.9379 9.9379 9.9379 10.4247 10.4247 10.4247 10.4247 10.4372 10.4372 10.4372 10.4372 11.3325 11.3325 11.3325 11.3325 11.9010 11.9010 11.9010 11.9010 12.3523 12.3523 12.3523 12.3523 12.3772 12.3772 12.3772 12.3772 13.0270 13.0270 13.0271 13.0271 13.0275 13.0275 13.0275 13.0275 13.1231 13.1231 13.1231 13.1231 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 0.0000 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 ( 14215 PWs) bands (ev): -10.3839 -10.3839 -10.3815 -10.3815 -10.3804 -10.3804 -10.3671 -10.3671 -10.3659 -10.3659 -10.3654 -10.3654 -10.3577 -10.3577 -10.3544 -10.3544 -10.3525 -10.3525 -10.3498 -10.3498 -10.3475 -10.3475 -10.3453 -10.3453 -9.3661 -9.3661 -9.3652 -9.3652 -9.3642 -9.3642 -9.3574 -9.3574 -9.3566 -9.3566 -9.3545 -9.3545 -9.3376 -9.3376 -9.3326 -9.3326 -9.3305 -9.3305 -9.3270 -9.3270 -9.3256 -9.3256 -9.3213 -9.3213 -9.3188 -9.3188 -9.3174 -9.3174 -9.3127 -9.3127 -9.3122 -9.3122 -9.3103 -9.3103 -9.3098 -9.3098 -2.0709 -2.0709 -1.1938 -1.1938 1.7412 1.7412 2.4870 2.4870 2.7482 2.7482 3.7083 3.7083 3.8086 3.8086 4.2538 4.2538 6.5945 6.5945 6.9050 6.9050 7.0887 7.0887 7.3853 7.3853 7.6010 7.6010 7.6524 7.6524 7.7025 7.7025 8.1141 8.1141 8.2354 8.2354 8.4043 8.4043 8.4346 8.4346 8.4723 8.4723 8.7499 8.7499 8.7635 8.7635 8.8317 8.8317 8.9655 8.9655 9.4915 9.4915 9.6115 9.6115 9.7414 9.7414 9.7988 9.7988 9.8924 9.8924 9.9589 9.9589 10.0030 10.0030 10.0994 10.0994 10.1561 10.1561 10.4098 10.4098 10.4990 10.4990 10.5449 10.5449 10.6244 10.6244 11.1695 11.1695 11.7567 11.7567 11.8599 11.8599 12.0514 12.0514 12.3016 12.3016 12.3419 12.3419 12.4137 12.4137 12.6287 12.6287 12.8003 12.8003 12.9832 12.9832 13.0984 13.0984 13.2493 13.2494 13.3791 13.3791 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 0.0001 0.0001 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 0.3641 ( 14236 PWs) bands (ev): -10.3821 -10.3821 -10.3805 -10.3805 -10.3789 -10.3789 -10.3699 -10.3699 -10.3696 -10.3696 -10.3682 -10.3682 -10.3552 -10.3552 -10.3530 -10.3530 -10.3511 -10.3511 -10.3493 -10.3493 -10.3476 -10.3476 -10.3458 -10.3458 -9.3659 -9.3659 -9.3649 -9.3649 -9.3642 -9.3642 -9.3567 -9.3567 -9.3556 -9.3556 -9.3539 -9.3539 -9.3382 -9.3382 -9.3357 -9.3357 -9.3320 -9.3320 -9.3298 -9.3298 -9.3286 -9.3286 -9.3259 -9.3259 -9.3169 -9.3169 -9.3125 -9.3125 -9.3119 -9.3119 -9.3103 -9.3103 -9.3084 -9.3084 -9.3071 -9.3071 -1.9572 -1.9572 -1.3405 -1.3405 2.0232 2.0232 2.7167 2.7167 2.9388 2.9388 3.6858 3.6858 3.6910 3.6910 3.8295 3.8295 6.5482 6.5482 6.6818 6.6818 7.1047 7.1047 7.1638 7.1638 7.5186 7.5186 7.7421 7.7421 8.0583 8.0583 8.1313 8.1313 8.1862 8.1862 8.4063 8.4063 8.6129 8.6129 8.6890 8.6890 8.7697 8.7697 8.8885 8.8885 8.9466 8.9466 9.2416 9.2416 9.3273 9.3273 9.3724 9.3724 9.6937 9.6937 9.7750 9.7750 9.8154 9.8154 9.8728 9.8728 10.1330 10.1330 10.2189 10.2189 10.3847 10.3847 10.4106 10.4106 10.7012 10.7012 10.8970 10.8970 10.9391 10.9391 11.0436 11.0436 11.7126 11.7126 11.7808 11.7808 11.8509 11.8509 12.0495 12.0495 12.2408 12.2408 12.3090 12.3090 12.7006 12.7006 12.8090 12.8090 12.8581 12.8581 12.9528 12.9528 13.1344 13.1344 13.3781 13.3782 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 0.9995 0.9995 0.4710 0.4710 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 0.3849-0.7283 ( 14200 PWs) bands (ev): -10.3772 -10.3772 -10.3771 -10.3771 -10.3759 -10.3759 -10.3757 -10.3757 -10.3739 -10.3739 -10.3738 -10.3738 -10.3519 -10.3519 -10.3519 -10.3519 -10.3491 -10.3491 -10.3488 -10.3488 -10.3481 -10.3481 -10.3478 -10.3478 -9.3611 -9.3611 -9.3608 -9.3608 -9.3602 -9.3602 -9.3600 -9.3600 -9.3589 -9.3589 -9.3589 -9.3589 -9.3378 -9.3378 -9.3374 -9.3374 -9.3345 -9.3345 -9.3337 -9.3337 -9.3298 -9.3298 -9.3295 -9.3295 -9.3113 -9.3113 -9.3110 -9.3110 -9.3095 -9.3095 -9.3090 -9.3090 -9.3065 -9.3065 -9.3064 -9.3064 -1.6649 -1.6649 -1.6649 -1.6649 2.7861 2.7861 2.7864 2.7864 3.2783 3.2783 3.2795 3.2795 3.4151 3.4151 3.4161 3.4161 6.5767 6.5767 6.5864 6.5864 7.0663 7.0663 7.0893 7.0893 7.8923 7.8923 7.9158 7.9158 8.0601 8.0601 8.0987 8.0987 8.2858 8.2858 8.3499 8.3499 8.6968 8.6968 8.7265 8.7265 8.7833 8.7833 8.7918 8.7918 8.8800 8.8800 8.8886 8.8886 9.4247 9.4247 9.4361 9.4361 9.5573 9.5573 9.5577 9.5577 10.0687 10.0687 10.0788 10.0788 10.3489 10.3489 10.3663 10.3663 10.4732 10.4732 10.4779 10.4779 10.6225 10.6225 10.6270 10.6270 11.3412 11.3412 11.3464 11.3464 11.9513 11.9513 11.9575 11.9575 12.1226 12.1226 12.1326 12.1326 12.3204 12.3204 12.3221 12.3221 12.6138 12.6138 12.6398 12.6398 12.7924 12.7924 12.7988 12.7988 12.9936 12.9936 13.0121 13.0121 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 0.0000 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 ( 14202 PWs) bands (ev): -10.3835 -10.3835 -10.3814 -10.3814 -10.3804 -10.3804 -10.3680 -10.3680 -10.3657 -10.3657 -10.3648 -10.3648 -10.3594 -10.3594 -10.3517 -10.3517 -10.3510 -10.3510 -10.3496 -10.3496 -10.3481 -10.3481 -10.3477 -10.3477 -9.3662 -9.3662 -9.3654 -9.3654 -9.3634 -9.3634 -9.3583 -9.3583 -9.3551 -9.3551 -9.3548 -9.3548 -9.3386 -9.3386 -9.3323 -9.3323 -9.3296 -9.3296 -9.3276 -9.3276 -9.3229 -9.3229 -9.3229 -9.3229 -9.3178 -9.3178 -9.3168 -9.3168 -9.3150 -9.3150 -9.3141 -9.3141 -9.3100 -9.3100 -9.3091 -9.3091 -2.0657 -2.0657 -1.1941 -1.1941 2.0606 2.0606 2.0653 2.0653 2.7057 2.7057 3.5902 3.5902 4.1276 4.1276 4.1357 4.1357 6.8003 6.8003 6.9761 6.9761 6.9835 6.9835 7.3134 7.3134 7.3279 7.3279 7.8214 7.8214 7.9205 7.9205 8.1482 8.1482 8.1534 8.1534 8.4650 8.4650 8.4681 8.4681 8.5110 8.5110 8.7334 8.7334 8.8182 8.8182 9.0627 9.0627 9.0852 9.0852 9.3232 9.3232 9.4216 9.4216 9.4408 9.4408 9.6371 9.6371 9.8762 9.8762 9.8986 9.8986 10.1090 10.1090 10.1580 10.1580 10.2959 10.2959 10.3224 10.3224 10.3596 10.3596 11.1632 11.1632 11.2410 11.2410 11.2543 11.2543 11.2923 11.2923 11.3089 11.3089 11.8033 11.8033 11.8977 11.8977 12.2818 12.2818 12.5879 12.5879 12.8334 12.8334 12.9954 12.9954 13.0132 13.0132 13.1337 13.1337 13.1523 13.1524 13.1763 13.1764 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 0.0001 0.0001 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 0.3641 ( 14217 PWs) bands (ev): -10.3818 -10.3818 -10.3810 -10.3810 -10.3784 -10.3784 -10.3706 -10.3706 -10.3695 -10.3695 -10.3680 -10.3680 -10.3562 -10.3562 -10.3506 -10.3506 -10.3505 -10.3505 -10.3501 -10.3501 -10.3476 -10.3476 -10.3470 -10.3470 -9.3653 -9.3653 -9.3652 -9.3652 -9.3643 -9.3643 -9.3567 -9.3567 -9.3549 -9.3549 -9.3545 -9.3545 -9.3390 -9.3390 -9.3357 -9.3357 -9.3307 -9.3307 -9.3304 -9.3304 -9.3284 -9.3284 -9.3260 -9.3260 -9.3152 -9.3152 -9.3141 -9.3141 -9.3118 -9.3118 -9.3100 -9.3100 -9.3094 -9.3094 -9.3066 -9.3066 -1.9535 -1.9535 -1.3408 -1.3408 2.3337 2.3337 2.3381 2.3381 2.8834 2.8834 3.5593 3.5593 3.8480 3.8480 3.8526 3.8526 6.6966 6.6966 6.7266 6.7266 7.0252 7.0252 7.3440 7.3440 7.3841 7.3841 7.5958 7.5958 8.1186 8.1186 8.1249 8.1249 8.3175 8.3175 8.3175 8.3175 8.6011 8.6011 8.6727 8.6727 8.7562 8.7562 8.8306 8.8306 9.2026 9.2026 9.2126 9.2126 9.3074 9.3074 9.3887 9.3887 9.6982 9.6982 9.7079 9.7079 9.7675 9.7675 9.8324 9.8324 9.9893 9.9893 10.2699 10.2699 10.6951 10.6951 10.7001 10.7001 10.7072 10.7072 10.8678 10.8678 11.0353 11.0353 11.0438 11.0438 11.3919 11.3919 11.4503 11.4503 12.0690 12.0690 12.1232 12.1232 12.1374 12.1374 12.2438 12.2438 12.3362 12.3362 12.7131 12.7131 12.7292 12.7292 13.2763 13.2763 13.4333 13.4336 13.4338 13.4340 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 0.6215 0.6215 0.4678 0.4678 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 0.5774-0.7283 ( 14202 PWs) bands (ev): -10.3768 -10.3768 -10.3768 -10.3768 -10.3767 -10.3767 -10.3767 -10.3767 -10.3734 -10.3734 -10.3734 -10.3734 -10.3522 -10.3522 -10.3522 -10.3522 -10.3485 -10.3485 -10.3485 -10.3485 -10.3480 -10.3480 -10.3480 -10.3480 -9.3607 -9.3607 -9.3607 -9.3607 -9.3600 -9.3600 -9.3600 -9.3600 -9.3594 -9.3594 -9.3594 -9.3594 -9.3378 -9.3378 -9.3378 -9.3378 -9.3343 -9.3343 -9.3343 -9.3343 -9.3291 -9.3291 -9.3291 -9.3291 -9.3111 -9.3111 -9.3111 -9.3111 -9.3095 -9.3095 -9.3095 -9.3095 -9.3060 -9.3060 -9.3060 -9.3060 -1.6640 -1.6640 -1.6640 -1.6640 3.0581 3.0581 3.0581 3.0581 3.0617 3.0617 3.0617 3.0617 3.2881 3.2881 3.2881 3.2881 6.9830 6.9830 6.9830 6.9830 7.0312 7.0312 7.0312 7.0312 7.3949 7.3949 7.3949 7.3949 8.2549 8.2549 8.2549 8.2549 8.2830 8.2830 8.2830 8.2830 8.7476 8.7476 8.7476 8.7476 8.9037 8.9037 8.9037 8.9037 8.9191 8.9191 8.9191 8.9191 9.0327 9.0327 9.0327 9.0327 10.0251 10.0251 10.0251 10.0251 10.0430 10.0430 10.0430 10.0430 10.3623 10.3623 10.3623 10.3623 10.6800 10.6800 10.6800 10.6800 10.7542 10.7542 10.7542 10.7542 10.7739 10.7739 10.7739 10.7739 12.1102 12.1102 12.1102 12.1102 12.3751 12.3751 12.3751 12.3751 12.3860 12.3860 12.3860 12.3860 12.4716 12.4716 12.4716 12.4716 12.8228 12.8228 12.8228 12.8228 12.8349 12.8349 12.8349 12.8349 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 the Fermi energy is 11.0420 ev ! total energy = -1117.10406482 Ry Harris-Foulkes estimate = -1117.10406482 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -349.95160551 Ry hartree contribution = 277.59814597 Ry xc contribution = -365.68374608 Ry ewald contribution = -679.06609209 Ry smearing contrib. (-TS) = -0.00076710 Ry convergence has been achieved in 16 iterations Writing output data file Zr5Sn3N.save init_run : 5.22s CPU 5.36s WALL ( 1 calls) electrons : 173.92s CPU 175.20s WALL ( 1 calls) Called by init_run: wfcinit : 4.78s CPU 4.85s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 154.38s CPU 155.44s WALL ( 16 calls) sum_band : 17.44s CPU 17.60s WALL ( 16 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 17 calls) v_h : 0.01s CPU 0.02s WALL ( 17 calls) v_xc : 0.17s CPU 0.16s WALL ( 17 calls) newd : 1.75s CPU 1.78s WALL ( 17 calls) mix_rho : 0.15s CPU 0.16s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.21s WALL ( 297 calls) cegterg : 151.55s CPU 152.52s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.19s WALL ( 144 calls) addusdens : 0.85s CPU 0.86s WALL ( 16 calls) Called by *egterg: h_psi : 83.32s CPU 84.35s WALL ( 834 calls) s_psi : 6.13s CPU 6.09s WALL ( 834 calls) g_psi : 0.13s CPU 0.11s WALL ( 681 calls) cdiaghg : 51.03s CPU 51.25s WALL ( 825 calls) cegterg:over : 5.93s CPU 5.96s WALL ( 681 calls) cegterg:upda : 4.40s CPU 4.31s WALL ( 681 calls) cegterg:last : 1.48s CPU 1.47s WALL ( 144 calls) cdiaghg:chol : 2.02s CPU 2.07s WALL ( 825 calls) cdiaghg:inve : 1.65s CPU 1.70s WALL ( 825 calls) cdiaghg:para : 3.63s CPU 3.72s WALL ( 1650 calls) Called by h_psi: h_psi:vloc : 70.48s CPU 71.41s WALL ( 834 calls) h_psi:vnl : 12.77s CPU 12.82s WALL ( 834 calls) add_vuspsi : 6.36s CPU 6.40s WALL ( 834 calls) General routines calbec : 8.71s CPU 8.72s WALL ( 978 calls) fft : 0.50s CPU 0.46s WALL ( 511 calls) ffts : 0.07s CPU 0.09s WALL ( 132 calls) fftw : 80.02s CPU 80.96s WALL ( 299960 calls) interpolate : 0.20s CPU 0.21s WALL ( 132 calls) Parallel routines fft_scatter : 55.62s CPU 56.46s WALL ( 300603 calls) PWSCF : 3m 5.70s CPU 3m 9.02s WALL This run was terminated on: 8:35: 8 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=