Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:35 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 79 49 13 3355 1609 235 Max 80 50 14 3360 1633 240 Sum 5749 3559 979 241803 116911 17037 bravais-lattice index = 14 lattice parameter (alat) = 16.0506 a.u. unit-cell volume = 2446.5598 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 16.050577 celldm(2)= 1.000000 celldm(3)= 0.683209 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 0.683209 ) 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 1.463682 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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) B 3.00 10.81100 B( 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 ) ( 0.3416043 ) 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 0.3659205), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7318410), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3659205), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7318410), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3659205), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7318410), 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: 241803 G-vectors FFT dimensions: ( 96, 96, 64) Smooth grid: 116911 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 412, 156) NL pseudopotentials 1.23 Mb ( 206, 392) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3358) G-vector shells 0.01 Mb ( 1608) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.92 Mb ( 412, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 1.87 Mb ( 392, 2, 156) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 129.97123, renormalised to 130.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 71.4 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 = 5.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.6 secs total energy = -1088.42213143 Ry Harris-Foulkes estimate = -1088.97578690 Ry estimated scf accuracy < 0.74883032 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-04, avg # of iterations = 7.3 total cpu time spent up to now is 35.2 secs total energy = -1088.08031587 Ry Harris-Foulkes estimate = -1089.49019192 Ry estimated scf accuracy < 4.55546462 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-04, avg # of iterations = 5.3 total cpu time spent up to now is 46.7 secs total energy = -1088.63773465 Ry Harris-Foulkes estimate = -1088.95209875 Ry estimated scf accuracy < 1.37946913 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-04, avg # of iterations = 3.8 total cpu time spent up to now is 54.2 secs total energy = -1088.78032564 Ry Harris-Foulkes estimate = -1088.80166426 Ry estimated scf accuracy < 0.06028090 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 6.7 total cpu time spent up to now is 65.9 secs total energy = -1088.79655030 Ry Harris-Foulkes estimate = -1088.79837166 Ry estimated scf accuracy < 0.00383956 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 7.0 total cpu time spent up to now is 77.0 secs total energy = -1088.79749606 Ry Harris-Foulkes estimate = -1088.79770896 Ry estimated scf accuracy < 0.00107528 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-07, avg # of iterations = 2.8 total cpu time spent up to now is 83.2 secs total energy = -1088.79760157 Ry Harris-Foulkes estimate = -1088.79761943 Ry estimated scf accuracy < 0.00005412 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.16E-08, avg # of iterations = 7.3 total cpu time spent up to now is 95.4 secs total energy = -1088.79763244 Ry Harris-Foulkes estimate = -1088.79764501 Ry estimated scf accuracy < 0.00005331 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 3.1 total cpu time spent up to now is 102.7 secs total energy = -1088.79763907 Ry Harris-Foulkes estimate = -1088.79763958 Ry estimated scf accuracy < 0.00000234 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 4.7 total cpu time spent up to now is 111.9 secs total energy = -1088.79763983 Ry Harris-Foulkes estimate = -1088.79763996 Ry estimated scf accuracy < 0.00000086 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-10, avg # of iterations = 2.0 total cpu time spent up to now is 117.9 secs total energy = -1088.79763983 Ry Harris-Foulkes estimate = -1088.79763987 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 4.3 total cpu time spent up to now is 125.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14665 PWs) bands (ev): -10.7430 -10.7430 -10.7398 -10.7398 -10.7390 -10.7390 -10.7261 -10.7261 -10.7258 -10.7258 -10.7252 -10.7252 -10.7180 -10.7180 -10.7168 -10.7168 -10.7154 -10.7154 -10.7116 -10.7116 -10.7088 -10.7088 -10.7074 -10.7074 -9.7223 -9.7223 -9.7216 -9.7216 -9.7212 -9.7212 -9.7161 -9.7161 -9.7152 -9.7152 -9.7111 -9.7111 -9.6983 -9.6983 -9.6908 -9.6908 -9.6897 -9.6897 -9.6870 -9.6870 -9.6853 -9.6853 -9.6831 -9.6831 -9.6788 -9.6788 -9.6769 -9.6769 -9.6749 -9.6749 -9.6720 -9.6720 -9.6716 -9.6716 -9.6709 -9.6709 1.0192 1.0192 2.6011 2.6011 2.6063 2.6063 3.4667 3.4667 3.4763 3.4763 3.9084 3.9084 4.0567 4.0567 5.8537 5.8537 6.0928 6.0928 6.7278 6.7278 6.9957 6.9957 7.0805 7.0805 7.5683 7.5683 7.7173 7.7173 7.8441 7.8441 7.9297 7.9297 8.1692 8.1692 8.2597 8.2597 8.2924 8.2924 8.3250 8.3250 8.6754 8.6754 8.7449 8.7449 9.0690 9.0690 9.0774 9.0774 9.4439 9.4439 9.5784 9.5784 9.6978 9.6978 9.7049 9.7049 9.8420 9.8420 9.9284 9.9284 9.9764 9.9764 10.0617 10.0617 10.0865 10.0865 10.0898 10.0898 10.1889 10.1889 10.5907 10.5907 10.5997 10.5997 11.3940 11.3940 11.7849 11.7849 11.8586 11.8586 12.4272 12.4272 12.8078 12.8078 12.8287 12.8287 12.9755 12.9755 12.9762 12.9762 12.9792 12.9792 12.9934 12.9934 13.0424 13.0424 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 0.9997 0.9997 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3659 ( 14563 PWs) bands (ev): -10.7407 -10.7407 -10.7389 -10.7389 -10.7377 -10.7377 -10.7293 -10.7293 -10.7284 -10.7284 -10.7279 -10.7279 -10.7168 -10.7168 -10.7151 -10.7151 -10.7126 -10.7126 -10.7116 -10.7116 -10.7090 -10.7090 -10.7083 -10.7083 -9.7227 -9.7227 -9.7208 -9.7208 -9.7207 -9.7207 -9.7147 -9.7147 -9.7129 -9.7129 -9.7107 -9.7107 -9.6985 -9.6985 -9.6942 -9.6942 -9.6904 -9.6904 -9.6894 -9.6894 -9.6883 -9.6883 -9.6880 -9.6880 -9.6787 -9.6787 -9.6736 -9.6736 -9.6714 -9.6714 -9.6705 -9.6705 -9.6701 -9.6701 -9.6697 -9.6697 1.3230 1.3230 2.7897 2.7897 2.7941 2.7941 3.2720 3.2720 3.4825 3.4825 3.4898 3.4898 4.2177 4.2177 5.3761 5.3761 6.4448 6.4448 6.4452 6.4452 6.4816 6.4816 7.2422 7.2422 7.3211 7.3211 7.4271 7.4271 8.1402 8.1402 8.2924 8.2924 8.3720 8.3720 8.4168 8.4168 8.4750 8.4750 8.5829 8.5829 8.8360 8.8360 8.8742 8.8742 8.9996 8.9996 9.0362 9.0362 9.0411 9.0411 9.7297 9.7297 9.7410 9.7410 9.8296 9.8296 10.0661 10.0661 10.1003 10.1003 10.1116 10.1116 10.1235 10.1235 10.1501 10.1501 10.5889 10.5889 10.5912 10.5912 10.6349 10.6349 10.6659 10.6659 10.7074 10.7074 11.7982 11.7982 11.8814 11.8814 12.5929 12.5929 12.5955 12.5955 12.6563 12.6563 12.7142 12.7142 12.7918 12.7918 12.8184 12.8184 13.0458 13.0458 13.0691 13.0691 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 0.9998 0.9998 0.9997 0.9997 0.9933 0.9933 0.9382 0.9382 0.4192 0.4192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7318 ( 14652 PWs) bands (ev): -10.7352 -10.7352 -10.7352 -10.7352 -10.7345 -10.7345 -10.7345 -10.7345 -10.7337 -10.7337 -10.7337 -10.7337 -10.7133 -10.7133 -10.7133 -10.7133 -10.7111 -10.7111 -10.7111 -10.7111 -10.7104 -10.7104 -10.7104 -10.7104 -9.7177 -9.7177 -9.7177 -9.7177 -9.7164 -9.7164 -9.7164 -9.7164 -9.7156 -9.7156 -9.7156 -9.7156 -9.6966 -9.6966 -9.6966 -9.6966 -9.6938 -9.6938 -9.6938 -9.6938 -9.6908 -9.6908 -9.6908 -9.6908 -9.6724 -9.6724 -9.6724 -9.6724 -9.6699 -9.6699 -9.6699 -9.6699 -9.6690 -9.6690 -9.6690 -9.6690 2.1638 2.1638 2.1638 2.1638 3.2297 3.2297 3.2297 3.2297 3.2297 3.2297 3.2297 3.2297 4.6826 4.6826 4.6826 4.6826 6.5558 6.5558 6.5558 6.5558 6.5999 6.5999 6.5999 6.5999 7.3460 7.3460 7.3460 7.3460 8.2220 8.2220 8.2220 8.2220 8.3454 8.3454 8.3454 8.3454 8.4431 8.4431 8.4431 8.4431 9.2543 9.2543 9.2543 9.2543 9.2716 9.2716 9.2716 9.2716 9.3397 9.3397 9.3397 9.3397 9.8665 9.8665 9.8665 9.8665 9.8901 9.8901 9.8901 9.8901 10.4668 10.4668 10.4668 10.4668 10.4743 10.4743 10.4743 10.4743 10.6870 10.6870 10.6870 10.6870 11.0881 11.0881 11.0881 11.0881 12.3624 12.3624 12.3624 12.3624 12.4175 12.4175 12.4175 12.4175 12.7295 12.7295 12.7295 12.7295 12.8157 12.8157 12.8157 12.8157 12.9220 12.9220 12.9221 12.9221 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 0.7634 0.7634 0.7634 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14597 PWs) bands (ev): -10.7420 -10.7420 -10.7399 -10.7399 -10.7391 -10.7391 -10.7266 -10.7266 -10.7256 -10.7256 -10.7251 -10.7251 -10.7187 -10.7187 -10.7157 -10.7157 -10.7140 -10.7140 -10.7119 -10.7119 -10.7098 -10.7098 -10.7080 -10.7080 -9.7223 -9.7223 -9.7215 -9.7215 -9.7206 -9.7206 -9.7150 -9.7150 -9.7144 -9.7144 -9.7125 -9.7125 -9.6964 -9.6964 -9.6920 -9.6920 -9.6906 -9.6906 -9.6869 -9.6869 -9.6858 -9.6858 -9.6809 -9.6809 -9.6796 -9.6796 -9.6777 -9.6777 -9.6737 -9.6737 -9.6736 -9.6736 -9.6717 -9.6717 -9.6715 -9.6715 1.3362 1.3362 2.1409 2.1409 2.4907 2.4907 3.1567 3.1567 3.5685 3.5685 3.9835 3.9835 4.2733 4.2733 5.8448 5.8448 6.3605 6.3605 6.8361 6.8361 6.9612 6.9612 7.3980 7.3980 7.4342 7.4342 7.6062 7.6062 7.8209 7.8209 7.8980 7.8980 8.0173 8.0173 8.1515 8.1515 8.4967 8.4967 8.5968 8.5968 8.7533 8.7533 9.0740 9.0740 9.1243 9.1243 9.2605 9.2605 9.3329 9.3329 9.5533 9.5533 9.5942 9.5942 9.6709 9.6709 9.6924 9.6924 9.7630 9.7630 9.8232 9.8232 9.9155 9.9155 10.1269 10.1269 10.1538 10.1538 10.3229 10.3229 10.3582 10.3582 10.8546 10.8546 11.5511 11.5511 11.6801 11.6801 11.7910 11.7910 12.2213 12.2213 12.3356 12.3356 12.4262 12.4262 12.5688 12.5688 12.7429 12.7429 12.8004 12.8004 13.0949 13.0949 13.1241 13.1241 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 k = 0.0000 0.3849 0.3659 ( 14606 PWs) bands (ev): -10.7404 -10.7404 -10.7390 -10.7390 -10.7376 -10.7376 -10.7293 -10.7293 -10.7290 -10.7290 -10.7278 -10.7278 -10.7164 -10.7164 -10.7146 -10.7146 -10.7128 -10.7128 -10.7113 -10.7113 -10.7099 -10.7099 -10.7083 -10.7083 -9.7221 -9.7221 -9.7213 -9.7213 -9.7206 -9.7206 -9.7139 -9.7139 -9.7129 -9.7129 -9.7114 -9.7114 -9.6973 -9.6973 -9.6952 -9.6952 -9.6919 -9.6919 -9.6898 -9.6898 -9.6886 -9.6886 -9.6863 -9.6863 -9.6771 -9.6771 -9.6735 -9.6735 -9.6729 -9.6729 -9.6715 -9.6715 -9.6699 -9.6699 -9.6689 -9.6689 1.6274 1.6274 2.3808 2.3808 2.6789 2.6789 3.2724 3.2724 3.3874 3.3874 3.5590 3.5590 4.2124 4.2124 5.2123 5.2123 6.4503 6.4503 6.5196 6.5196 6.9793 6.9793 7.0823 7.0823 7.7352 7.7352 7.7770 7.7770 7.9465 7.9465 8.1240 8.1240 8.2622 8.2622 8.4940 8.4940 8.5467 8.5467 8.5608 8.5608 8.8627 8.8627 8.8964 8.8964 9.1113 9.1113 9.1521 9.1521 9.2871 9.2871 9.3091 9.3091 9.6727 9.6727 9.6854 9.6854 9.7953 9.7953 10.0203 10.0203 10.0978 10.0978 10.2178 10.2178 10.2493 10.2493 10.5118 10.5118 10.6766 10.6766 10.7678 10.7678 10.8726 10.8726 11.2035 11.2035 11.4806 11.4806 11.7990 11.7990 12.0253 12.0253 12.1703 12.1703 12.3844 12.3844 12.5074 12.5074 12.5506 12.5506 12.7738 12.7738 12.8425 12.8425 13.0331 13.0331 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 0.8738 0.8738 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7318 ( 14618 PWs) bands (ev): -10.7358 -10.7358 -10.7357 -10.7357 -10.7348 -10.7348 -10.7347 -10.7347 -10.7330 -10.7330 -10.7330 -10.7330 -10.7135 -10.7135 -10.7134 -10.7134 -10.7112 -10.7112 -10.7108 -10.7108 -10.7103 -10.7103 -10.7100 -10.7100 -9.7176 -9.7176 -9.7173 -9.7173 -9.7169 -9.7169 -9.7167 -9.7167 -9.7158 -9.7158 -9.7157 -9.7157 -9.6971 -9.6971 -9.6968 -9.6968 -9.6943 -9.6943 -9.6936 -9.6936 -9.6904 -9.6904 -9.6900 -9.6900 -9.6723 -9.6723 -9.6721 -9.6721 -9.6707 -9.6707 -9.6704 -9.6704 -9.6681 -9.6681 -9.6680 -9.6680 2.4194 2.4194 2.4195 2.4195 2.9771 2.9771 2.9781 2.9781 3.1473 3.1473 3.1482 3.1482 4.4526 4.4526 4.4530 4.4530 6.4477 6.4477 6.4546 6.4546 7.1617 7.1617 7.1756 7.1756 7.7485 7.7485 7.7512 7.7512 7.9520 7.9520 7.9738 7.9738 8.3346 8.3346 8.3988 8.3988 8.6354 8.6354 8.6453 8.6453 8.8254 8.8254 8.8490 8.8490 9.1681 9.1681 9.1783 9.1783 9.3540 9.3540 9.3545 9.3545 9.8726 9.8726 9.8883 9.8883 10.0413 10.0413 10.0525 10.0525 10.4119 10.4119 10.4138 10.4138 10.5793 10.5793 10.5857 10.5857 10.7848 10.7848 10.7984 10.7984 11.2673 11.2673 11.2734 11.2734 11.7875 11.7875 11.8154 11.8154 12.0295 12.0295 12.0517 12.0517 12.3302 12.3302 12.3578 12.3578 12.5782 12.5783 12.5969 12.5969 12.7208 12.7208 12.7372 12.7372 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 0.9999 0.9999 0.9998 0.9998 0.0024 0.0024 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14658 PWs) bands (ev): -10.7417 -10.7417 -10.7399 -10.7399 -10.7391 -10.7391 -10.7274 -10.7274 -10.7254 -10.7254 -10.7246 -10.7246 -10.7201 -10.7201 -10.7135 -10.7135 -10.7129 -10.7129 -10.7117 -10.7117 -10.7103 -10.7103 -10.7099 -10.7099 -9.7224 -9.7224 -9.7217 -9.7217 -9.7198 -9.7198 -9.7157 -9.7157 -9.7131 -9.7131 -9.7129 -9.7129 -9.6971 -9.6971 -9.6922 -9.6922 -9.6897 -9.6897 -9.6874 -9.6874 -9.6834 -9.6834 -9.6830 -9.6830 -9.6782 -9.6782 -9.6771 -9.6771 -9.6753 -9.6753 -9.6753 -9.6753 -9.6715 -9.6715 -9.6710 -9.6710 1.8218 1.8218 1.8261 1.8261 2.1114 2.1114 3.0586 3.0586 3.8648 3.8648 3.8720 3.8720 4.3268 4.3268 5.8404 5.8404 6.8155 6.8155 6.8214 6.8214 6.9162 6.9162 7.0901 7.0901 7.1255 7.1255 7.6849 7.6849 7.8106 7.8106 7.9277 7.9277 8.2361 8.2361 8.4271 8.4271 8.6323 8.6323 8.6561 8.6561 8.8555 8.8555 8.9390 8.9390 9.2018 9.2018 9.2038 9.2038 9.2586 9.2586 9.3691 9.3691 9.3747 9.3747 9.6346 9.6346 9.7748 9.7748 9.7979 9.7979 9.8801 9.8801 9.9777 9.9777 10.0553 10.0553 10.0721 10.0721 10.0769 10.0769 11.0795 11.0795 11.1164 11.1164 11.4612 11.4612 11.4688 11.4688 11.6779 11.6779 11.6797 11.6797 12.0740 12.0740 12.7164 12.7164 12.7265 12.7265 12.9774 12.9775 12.9841 12.9841 13.0148 13.0149 13.0736 13.0755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3659 ( 14625 PWs) bands (ev): -10.7401 -10.7401 -10.7394 -10.7394 -10.7372 -10.7372 -10.7298 -10.7298 -10.7289 -10.7289 -10.7276 -10.7276 -10.7172 -10.7172 -10.7125 -10.7125 -10.7124 -10.7124 -10.7120 -10.7120 -10.7098 -10.7098 -10.7093 -10.7093 -9.7216 -9.7216 -9.7215 -9.7215 -9.7208 -9.7208 -9.7138 -9.7138 -9.7124 -9.7124 -9.7121 -9.7121 -9.6978 -9.6978 -9.6955 -9.6955 -9.6907 -9.6907 -9.6905 -9.6905 -9.6884 -9.6884 -9.6865 -9.6865 -9.6758 -9.6758 -9.6746 -9.6746 -9.6731 -9.6731 -9.6710 -9.6710 -9.6707 -9.6707 -9.6685 -9.6685 2.0892 2.0892 2.0933 2.0933 2.3423 2.3423 3.1303 3.1303 3.5793 3.5793 3.5835 3.5835 4.2098 4.2098 5.1318 5.1318 6.5519 6.5519 6.5825 6.5825 7.1000 7.1000 7.1392 7.1392 7.3890 7.3890 7.8701 7.8701 8.1857 8.1857 8.2362 8.2362 8.3619 8.3619 8.5023 8.5023 8.5313 8.5313 8.6614 8.6614 8.6955 8.6955 8.9365 8.9365 9.0332 9.0332 9.2448 9.2448 9.2808 9.2808 9.3291 9.3291 9.6425 9.6425 9.6518 9.6518 9.8153 9.8153 9.8210 9.8210 10.0406 10.0406 10.1561 10.1561 10.4468 10.4468 10.5858 10.5858 10.6019 10.6019 10.7999 10.7999 10.8224 10.8224 11.5384 11.5384 11.5983 11.5983 11.8464 11.8464 11.9644 11.9644 12.0030 12.0030 12.0076 12.0076 12.3396 12.3396 12.4353 12.4353 12.4486 12.4486 12.9122 12.9122 13.1249 13.1254 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 0.9998 0.9998 0.9994 0.9994 0.0008 0.0008 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7318 ( 14526 PWs) bands (ev): -10.7355 -10.7355 -10.7355 -10.7355 -10.7354 -10.7354 -10.7354 -10.7354 -10.7326 -10.7326 -10.7326 -10.7326 -10.7137 -10.7137 -10.7137 -10.7137 -10.7106 -10.7106 -10.7106 -10.7106 -10.7102 -10.7102 -10.7102 -10.7102 -9.7173 -9.7173 -9.7173 -9.7173 -9.7168 -9.7168 -9.7168 -9.7168 -9.7162 -9.7162 -9.7162 -9.7162 -9.6971 -9.6971 -9.6971 -9.6971 -9.6941 -9.6941 -9.6941 -9.6941 -9.6898 -9.6898 -9.6898 -9.6898 -9.6722 -9.6722 -9.6722 -9.6722 -9.6707 -9.6707 -9.6707 -9.6707 -9.6677 -9.6677 -9.6677 -9.6677 2.7992 2.7992 2.7992 2.7992 2.8025 2.8025 2.8025 2.8025 2.8827 2.8827 2.8827 2.8827 4.3691 4.3691 4.3691 4.3691 6.8292 6.8292 6.8292 6.8292 6.8774 6.8774 6.8774 6.8774 7.7334 7.7334 7.7334 7.7334 8.3724 8.3724 8.3724 8.3724 8.3977 8.3977 8.3977 8.3977 8.6447 8.6447 8.6447 8.6447 8.8467 8.8467 8.8467 8.8467 8.9015 8.9015 8.9015 8.9015 9.2544 9.2544 9.2544 9.2544 10.0187 10.0187 10.0187 10.0187 10.0316 10.0316 10.0316 10.0316 10.4336 10.4336 10.4336 10.4336 10.7509 10.7509 10.7509 10.7509 10.7614 10.7614 10.7614 10.7614 10.9499 10.9499 10.9499 10.9499 12.1339 12.1339 12.1339 12.1339 12.1888 12.1888 12.1888 12.1888 12.1902 12.1902 12.1902 12.1902 12.2320 12.2320 12.2320 12.2320 12.6802 12.6805 12.6807 12.6830 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 0.0286 0.0286 0.0286 0.0286 0.0134 0.0134 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.7029 ev ! total energy = -1088.79763986 Ry Harris-Foulkes estimate = -1088.79763986 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -368.13656062 Ry hartree contribution = 281.16418938 Ry xc contribution = -359.87687542 Ry ewald contribution = -641.94788347 Ry smearing contrib. (-TS) = -0.00050972 Ry convergence has been achieved in 12 iterations Writing output data file Zr5Sn3B.save init_run : 4.50s CPU 4.67s WALL ( 1 calls) electrons : 115.96s CPU 117.32s WALL ( 1 calls) Called by init_run: wfcinit : 4.05s CPU 4.14s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 102.17s CPU 103.07s WALL ( 13 calls) sum_band : 12.32s CPU 12.48s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.10s WALL ( 13 calls) newd : 1.32s CPU 1.33s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.15s WALL ( 243 calls) cegterg : 99.96s CPU 100.80s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.97s WALL ( 117 calls) addusdens : 0.70s CPU 0.70s WALL ( 13 calls) Called by *egterg: h_psi : 58.86s CPU 59.60s WALL ( 651 calls) s_psi : 5.13s CPU 5.13s WALL ( 651 calls) g_psi : 0.12s CPU 0.08s WALL ( 525 calls) cdiaghg : 28.80s CPU 28.93s WALL ( 633 calls) cegterg:over : 4.26s CPU 4.26s WALL ( 525 calls) cegterg:upda : 3.07s CPU 3.11s WALL ( 525 calls) cegterg:last : 1.10s CPU 1.12s WALL ( 117 calls) cdiaghg:chol : 1.53s CPU 1.52s WALL ( 633 calls) cdiaghg:inve : 1.18s CPU 1.16s WALL ( 633 calls) cdiaghg:para : 2.15s CPU 2.28s WALL ( 1266 calls) Called by h_psi: h_psi:vloc : 48.52s CPU 49.15s WALL ( 651 calls) h_psi:vnl : 10.20s CPU 10.30s WALL ( 651 calls) add_vuspsi : 5.17s CPU 5.20s WALL ( 651 calls) General routines calbec : 6.78s CPU 6.85s WALL ( 768 calls) fft : 0.24s CPU 0.26s WALL ( 397 calls) ffts : 0.05s CPU 0.04s WALL ( 104 calls) fftw : 54.32s CPU 55.21s WALL ( 245068 calls) interpolate : 0.11s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 29.22s CPU 29.65s WALL ( 245569 calls) PWSCF : 2m 5.52s CPU 2m11.11s WALL This run was terminated on: 4:26:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=