Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:20:44 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 62 49 13 2340 1666 243 Max 63 50 14 2343 1686 248 Sum 4507 3595 1003 168615 120645 17733 bravais-lattice index = 14 lattice parameter (alat) = 16.1475 a.u. unit-cell volume = 2524.9339 (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 = 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)= 16.147520 celldm(2)= 1.000000 celldm(3)= 0.692472 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 0.692472 ) 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 1.444103 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) P 5.00 30.97380 P( 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 ) ( 0.3462358 ) 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 0.3610257), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7220513), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3610257), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7220513), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3610257), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7220513), 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: 168615 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 120645 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 416, 160) NL pseudopotentials 1.37 Mb ( 208, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2343) G-vector shells 0.01 Mb ( 1150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.06 Mb ( 416, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.11 Mb ( 432, 2, 160) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 133.97148, renormalised to 134.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 69.9 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 = 5.83E-04, avg # of iterations = 2.1 total cpu time spent up to now is 28.9 secs total energy = -1104.19280988 Ry Harris-Foulkes estimate = -1104.80092394 Ry estimated scf accuracy < 0.79605353 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 7.1 total cpu time spent up to now is 52.7 secs total energy = -1103.27573675 Ry Harris-Foulkes estimate = -1106.13258408 Ry estimated scf accuracy < 12.55695869 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 6.0 total cpu time spent up to now is 74.4 secs total energy = -1104.58808366 Ry Harris-Foulkes estimate = -1104.70922019 Ry estimated scf accuracy < 0.37537440 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 3.0 total cpu time spent up to now is 85.4 secs total energy = -1104.63585905 Ry Harris-Foulkes estimate = -1104.64792749 Ry estimated scf accuracy < 0.03082320 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 5.8 total cpu time spent up to now is 103.5 secs total energy = -1104.64433953 Ry Harris-Foulkes estimate = -1104.64740660 Ry estimated scf accuracy < 0.00703384 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-06, avg # of iterations = 6.3 total cpu time spent up to now is 121.0 secs total energy = -1104.64560841 Ry Harris-Foulkes estimate = -1104.64570417 Ry estimated scf accuracy < 0.00029176 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 8.2 total cpu time spent up to now is 145.0 secs total energy = -1104.64574857 Ry Harris-Foulkes estimate = -1104.64575813 Ry estimated scf accuracy < 0.00003933 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-08, avg # of iterations = 3.2 total cpu time spent up to now is 155.6 secs total energy = -1104.64575237 Ry Harris-Foulkes estimate = -1104.64575318 Ry estimated scf accuracy < 0.00000280 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 5.9 total cpu time spent up to now is 172.5 secs total energy = -1104.64575360 Ry Harris-Foulkes estimate = -1104.64575384 Ry estimated scf accuracy < 0.00000106 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-10, avg # of iterations = 2.6 total cpu time spent up to now is 183.0 secs total energy = -1104.64575370 Ry Harris-Foulkes estimate = -1104.64575372 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 5.3 total cpu time spent up to now is 201.3 secs total energy = -1104.64575372 Ry Harris-Foulkes estimate = -1104.64575373 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-11, avg # of iterations = 2.8 total cpu time spent up to now is 212.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15073 PWs) bands (ev): -10.4729 -10.4729 -10.4712 -10.4712 -10.4701 -10.4701 -10.4593 -10.4593 -10.4589 -10.4589 -10.4586 -10.4586 -10.4370 -10.4370 -10.4360 -10.4360 -10.4360 -10.4360 -10.4319 -10.4319 -10.4291 -10.4291 -10.4279 -10.4279 -9.4524 -9.4524 -9.4520 -9.4520 -9.4509 -9.4509 -9.4437 -9.4437 -9.4427 -9.4427 -9.4402 -9.4402 -9.4232 -9.4232 -9.4177 -9.4177 -9.4142 -9.4142 -9.4106 -9.4106 -9.4101 -9.4101 -9.4051 -9.4051 -9.4050 -9.4050 -9.4041 -9.4041 -9.3959 -9.3959 -9.3953 -9.3953 -9.3909 -9.3909 -9.3907 -9.3907 -0.8141 -0.8141 1.4008 1.4008 1.9552 1.9552 2.9511 2.9511 2.9546 2.9546 3.5678 3.5678 3.5834 3.5834 3.8991 3.8991 5.9407 5.9407 6.4460 6.4460 6.5199 6.5199 6.5439 6.5439 7.0432 7.0432 7.6799 7.6799 7.6913 7.6913 7.8338 7.8338 8.0107 8.0107 8.1134 8.1134 8.1924 8.1924 8.2185 8.2185 8.3369 8.3369 8.3491 8.3491 8.4753 8.4753 8.5095 8.5095 9.6524 9.6524 9.8755 9.8755 9.9043 9.9043 9.9365 9.9365 9.9536 9.9536 9.9696 9.9696 10.0731 10.0731 10.1560 10.1560 10.1669 10.1669 10.2348 10.2348 10.3251 10.3251 10.4227 10.4227 10.5435 10.5435 10.8817 10.8817 11.9097 11.9097 11.9845 11.9845 12.2308 12.2308 12.7209 12.7209 12.7399 12.7399 12.8822 12.8822 12.9209 12.9209 12.9238 12.9238 13.0057 13.0057 13.0265 13.0265 13.2241 13.2241 13.2365 13.2365 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 0.3610 ( 15085 PWs) bands (ev): -10.4711 -10.4711 -10.4702 -10.4702 -10.4689 -10.4689 -10.4618 -10.4618 -10.4609 -10.4609 -10.4608 -10.4608 -10.4359 -10.4359 -10.4351 -10.4351 -10.4337 -10.4337 -10.4321 -10.4321 -10.4296 -10.4296 -10.4289 -10.4289 -9.4518 -9.4518 -9.4508 -9.4508 -9.4500 -9.4500 -9.4429 -9.4429 -9.4428 -9.4428 -9.4412 -9.4412 -9.4229 -9.4229 -9.4195 -9.4195 -9.4158 -9.4158 -9.4144 -9.4144 -9.4140 -9.4140 -9.4119 -9.4119 -9.4005 -9.4005 -9.3975 -9.3975 -9.3933 -9.3933 -9.3933 -9.3933 -9.3910 -9.3910 -9.3900 -9.3900 -0.5911 -0.5911 0.8874 0.8874 2.1934 2.1934 3.1280 3.1280 3.1304 3.1304 3.6245 3.6245 3.6454 3.6454 3.6584 3.6584 6.0862 6.0862 6.0987 6.0987 6.4355 6.4355 6.7813 6.7813 6.9293 6.9293 6.9566 6.9566 7.6300 7.6300 8.1734 8.1734 8.1758 8.1758 8.3768 8.3768 8.3837 8.3837 8.5221 8.5221 8.6730 8.6730 8.7072 8.7072 8.7658 8.7658 8.8302 8.8302 8.8681 8.8681 9.6909 9.6909 9.7057 9.7057 9.7211 9.7211 9.9350 9.9350 10.0128 10.0128 10.1218 10.1218 10.1409 10.1409 10.1826 10.1826 10.2426 10.2426 10.5130 10.5130 10.5400 10.5400 10.8325 10.8325 10.8823 10.8823 11.7143 11.7143 11.7854 11.7854 12.1397 12.1397 12.6267 12.6267 12.6369 12.6369 12.6677 12.6677 12.7580 12.7580 12.7584 12.7584 12.8193 12.8193 12.9223 12.9223 12.9414 12.9414 13.1299 13.1466 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 0.0000-0.7221 ( 15110 PWs) bands (ev): -10.4667 -10.4667 -10.4667 -10.4667 -10.4662 -10.4662 -10.4662 -10.4662 -10.4652 -10.4652 -10.4652 -10.4652 -10.4335 -10.4335 -10.4335 -10.4335 -10.4317 -10.4317 -10.4317 -10.4317 -10.4312 -10.4312 -10.4312 -10.4312 -9.4475 -9.4475 -9.4475 -9.4475 -9.4461 -9.4461 -9.4461 -9.4461 -9.4456 -9.4456 -9.4456 -9.4456 -9.4209 -9.4209 -9.4209 -9.4209 -9.4185 -9.4185 -9.4185 -9.4185 -9.4157 -9.4157 -9.4157 -9.4157 -9.3941 -9.3941 -9.3941 -9.3941 -9.3916 -9.3916 -9.3916 -9.3916 -9.3915 -9.3915 -9.3915 -9.3915 0.0342 0.0342 0.0342 0.0342 2.8443 2.8443 2.8443 2.8443 3.5159 3.5159 3.5159 3.5159 3.5193 3.5193 3.5193 3.5193 6.1115 6.1115 6.1115 6.1115 6.1288 6.1288 6.1288 6.1288 7.6466 7.6466 7.6466 7.6466 7.8944 7.8944 7.8944 7.8944 8.2582 8.2582 8.2582 8.2582 8.2799 8.2799 8.2799 8.2799 8.7402 8.7402 8.7402 8.7402 9.2612 9.2612 9.2612 9.2612 9.3059 9.3059 9.3059 9.3059 9.5438 9.5438 9.5438 9.5438 9.6527 9.6527 9.6527 9.6527 10.0358 10.0358 10.0358 10.0358 10.4410 10.4410 10.4410 10.4410 10.4518 10.4518 10.4518 10.4518 11.2237 11.2237 11.2237 11.2237 12.0068 12.0068 12.0068 12.0068 12.0613 12.0613 12.0613 12.0613 12.3110 12.3110 12.3110 12.3110 12.8478 12.8478 12.8478 12.8478 12.8517 12.8517 12.8518 12.8520 12.9121 12.9121 12.9121 12.9122 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 ( 15078 PWs) bands (ev): -10.4724 -10.4724 -10.4711 -10.4711 -10.4703 -10.4703 -10.4596 -10.4596 -10.4589 -10.4589 -10.4584 -10.4584 -10.4380 -10.4380 -10.4357 -10.4357 -10.4335 -10.4335 -10.4322 -10.4322 -10.4299 -10.4299 -10.4286 -10.4286 -9.4522 -9.4522 -9.4517 -9.4517 -9.4508 -9.4508 -9.4435 -9.4435 -9.4420 -9.4420 -9.4408 -9.4408 -9.4215 -9.4215 -9.4182 -9.4182 -9.4168 -9.4168 -9.4103 -9.4103 -9.4086 -9.4086 -9.4053 -9.4053 -9.4044 -9.4044 -9.4028 -9.4028 -9.3980 -9.3980 -9.3951 -9.3951 -9.3920 -9.3920 -9.3901 -9.3901 -0.7695 -0.7695 1.3987 1.3987 1.9340 1.9340 2.6232 2.6232 2.7943 2.7943 3.6906 3.6906 3.7564 3.7564 4.1007 4.1007 5.4884 5.4884 6.4831 6.4831 6.7372 6.7372 6.8265 6.8265 7.1485 7.1485 7.6874 7.6874 7.7015 7.7015 7.7499 7.7499 7.8042 7.8042 8.1570 8.1570 8.3070 8.3070 8.4284 8.4284 8.5291 8.5291 8.6200 8.6200 8.7508 8.7508 8.8182 8.8182 9.4154 9.4154 9.5154 9.5154 9.6413 9.6413 9.7099 9.7099 9.7832 9.7832 9.8809 9.8809 10.0302 10.0302 10.0972 10.0972 10.1318 10.1318 10.4105 10.4105 10.4594 10.4594 10.4813 10.4813 10.6622 10.6622 11.4018 11.4018 11.5392 11.5392 11.5990 11.5990 12.0082 12.0082 12.0351 12.0351 12.3690 12.3690 12.4399 12.4399 12.5738 12.5738 12.7927 12.7927 12.9535 12.9535 13.0429 13.0430 13.0556 13.0556 13.2050 13.2051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3610 ( 15067 PWs) bands (ev): -10.4710 -10.4710 -10.4701 -10.4701 -10.4688 -10.4688 -10.4617 -10.4617 -10.4615 -10.4615 -10.4603 -10.4603 -10.4365 -10.4365 -10.4346 -10.4346 -10.4329 -10.4329 -10.4318 -10.4318 -10.4303 -10.4303 -10.4292 -10.4292 -9.4513 -9.4513 -9.4509 -9.4509 -9.4500 -9.4500 -9.4432 -9.4432 -9.4424 -9.4424 -9.4413 -9.4413 -9.4218 -9.4218 -9.4201 -9.4201 -9.4173 -9.4173 -9.4152 -9.4152 -9.4135 -9.4135 -9.4105 -9.4105 -9.3995 -9.3995 -9.3969 -9.3969 -9.3947 -9.3947 -9.3937 -9.3937 -9.3915 -9.3915 -9.3892 -9.3892 -0.5534 -0.5534 0.8920 0.8920 2.1957 2.1957 2.8321 2.8321 2.9813 2.9813 3.6611 3.6611 3.7219 3.7219 3.7856 3.7856 6.0524 6.0524 6.3201 6.3201 6.4304 6.4304 6.7968 6.7968 7.1780 7.1780 7.4058 7.4058 7.4652 7.4652 7.6632 7.6632 8.0891 8.0891 8.2226 8.2226 8.5070 8.5070 8.6359 8.6359 8.6662 8.6662 8.7651 8.7651 8.9025 8.9025 9.1244 9.1244 9.2101 9.2101 9.2739 9.2739 9.5847 9.5847 9.6283 9.6283 9.8078 9.8078 9.8877 9.8877 10.0213 10.0213 10.2358 10.2358 10.2937 10.2937 10.3663 10.3663 10.6487 10.6487 10.8212 10.8212 10.9062 10.9062 11.0422 11.0422 11.4296 11.4296 11.7734 11.7734 11.8659 11.8659 11.9576 11.9576 12.0435 12.0435 12.4442 12.4442 12.4799 12.4799 12.7250 12.7250 12.7335 12.7335 12.8489 12.8490 13.0231 13.0232 13.0759 13.0760 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 0.4788 0.4788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7221 ( 15056 PWs) bands (ev): -10.4672 -10.4672 -10.4672 -10.4672 -10.4663 -10.4663 -10.4662 -10.4662 -10.4646 -10.4646 -10.4646 -10.4646 -10.4340 -10.4340 -10.4340 -10.4340 -10.4316 -10.4316 -10.4314 -10.4314 -10.4310 -10.4310 -10.4308 -10.4308 -9.4473 -9.4473 -9.4471 -9.4471 -9.4465 -9.4465 -9.4463 -9.4463 -9.4457 -9.4457 -9.4456 -9.4456 -9.4214 -9.4214 -9.4209 -9.4209 -9.4191 -9.4191 -9.4184 -9.4184 -9.4153 -9.4153 -9.4150 -9.4150 -9.3942 -9.3942 -9.3938 -9.3938 -9.3929 -9.3929 -9.3924 -9.3924 -9.3902 -9.3902 -9.3901 -9.3901 0.0552 0.0552 0.0552 0.0552 2.9022 2.9022 2.9025 2.9025 3.3357 3.3357 3.3386 3.3386 3.4252 3.4252 3.4280 3.4280 6.1623 6.1623 6.1719 6.1719 6.6976 6.6976 6.7159 6.7159 7.6815 7.6815 7.6847 7.6847 7.7902 7.7902 7.8022 7.8022 7.9036 7.9036 7.9211 7.9211 8.2606 8.2606 8.2983 8.2983 8.6717 8.6717 8.7173 8.7173 8.8309 8.8309 8.8580 8.8580 9.3284 9.3284 9.3324 9.3324 9.4173 9.4173 9.4217 9.4217 10.0020 10.0020 10.0186 10.0186 10.3329 10.3329 10.3516 10.3516 10.4643 10.4643 10.4713 10.4713 10.6215 10.6215 10.6300 10.6300 11.2748 11.2748 11.2820 11.2820 11.8156 11.8156 11.8429 11.8429 11.8731 11.8731 11.8958 11.8958 12.3525 12.3525 12.3560 12.3560 12.5049 12.5049 12.5062 12.5063 12.6196 12.6196 12.6359 12.6359 12.8510 12.8510 12.8603 12.8603 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 ( 15120 PWs) bands (ev): -10.4725 -10.4725 -10.4709 -10.4709 -10.4702 -10.4702 -10.4603 -10.4603 -10.4586 -10.4586 -10.4581 -10.4581 -10.4394 -10.4394 -10.4333 -10.4333 -10.4331 -10.4331 -10.4316 -10.4316 -10.4304 -10.4304 -10.4304 -10.4304 -9.4521 -9.4521 -9.4518 -9.4518 -9.4505 -9.4505 -9.4440 -9.4440 -9.4416 -9.4416 -9.4407 -9.4407 -9.4223 -9.4223 -9.4182 -9.4182 -9.4161 -9.4161 -9.4109 -9.4109 -9.4075 -9.4075 -9.4052 -9.4052 -9.4044 -9.4044 -9.4008 -9.4008 -9.4005 -9.4005 -9.3944 -9.3944 -9.3938 -9.3938 -9.3896 -9.3896 -0.7466 -0.7466 1.3977 1.3977 2.1281 2.1281 2.1339 2.1339 2.8922 2.8922 3.6700 3.6700 4.0484 4.0484 4.0572 4.0572 5.3003 5.3003 6.4850 6.4850 6.4920 6.4920 7.3609 7.3609 7.3677 7.3677 7.6334 7.6334 7.6983 7.6983 7.7641 7.7641 7.7792 7.7792 8.0542 8.0542 8.1829 8.1829 8.6097 8.6097 8.6167 8.6167 8.7270 8.7270 8.8909 8.8909 8.9356 8.9356 9.2090 9.2090 9.3078 9.3078 9.3786 9.3786 9.5956 9.5956 9.7973 9.7973 9.8194 9.8194 10.0481 10.0481 10.1652 10.1652 10.3113 10.3113 10.3335 10.3335 10.4048 10.4048 11.0686 11.0686 11.1031 11.1031 11.1621 11.1621 11.2395 11.2395 11.4439 11.4439 11.5114 11.5114 11.8450 11.8450 12.0948 12.0948 12.7143 12.7143 12.8678 12.8679 12.9022 12.9022 12.9061 12.9061 12.9155 12.9155 12.9286 12.9286 12.9853 12.9853 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 0.1159 0.1159 0.0103 0.0103 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 = 0.3333 0.5774 0.3610 ( 15096 PWs) bands (ev): -10.4711 -10.4711 -10.4703 -10.4703 -10.4684 -10.4684 -10.4624 -10.4624 -10.4614 -10.4614 -10.4599 -10.4599 -10.4376 -10.4376 -10.4325 -10.4325 -10.4325 -10.4325 -10.4322 -10.4322 -10.4304 -10.4304 -10.4302 -10.4302 -9.4510 -9.4510 -9.4509 -9.4509 -9.4501 -9.4501 -9.4436 -9.4436 -9.4421 -9.4421 -9.4413 -9.4413 -9.4225 -9.4225 -9.4201 -9.4201 -9.4162 -9.4162 -9.4161 -9.4161 -9.4134 -9.4134 -9.4103 -9.4103 -9.3987 -9.3987 -9.3971 -9.3971 -9.3950 -9.3950 -9.3933 -9.3933 -9.3927 -9.3927 -9.3887 -9.3887 -0.5343 -0.5343 0.8942 0.8942 2.3869 2.3869 2.3924 2.3924 3.0483 3.0483 3.6544 3.6544 3.8040 3.8040 3.8098 3.8098 6.1016 6.1016 6.2965 6.2965 6.3194 6.3194 7.2258 7.2258 7.2660 7.2660 7.4970 7.4970 7.5305 7.5305 7.5411 7.5411 7.9217 7.9217 7.9398 7.9398 8.4338 8.4338 8.6838 8.6838 8.7021 8.7021 8.7828 8.7828 9.1389 9.1389 9.1475 9.1475 9.2529 9.2529 9.3653 9.3653 9.5193 9.5193 9.5865 9.5865 9.6745 9.6745 9.6913 9.6913 9.8625 9.8625 10.3034 10.3034 10.6670 10.6670 10.6786 10.6786 10.6985 10.6985 10.8648 10.8648 10.8754 10.8754 11.1447 11.1447 11.4005 11.4005 11.4672 11.4672 11.7700 11.7700 11.7755 11.7755 11.9082 11.9082 12.1052 12.1052 12.4123 12.4123 12.4245 12.4245 12.7962 12.7962 13.0012 13.0012 13.0386 13.0386 13.2785 13.2785 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7221 ( 15078 PWs) bands (ev): -10.4670 -10.4670 -10.4670 -10.4670 -10.4668 -10.4668 -10.4668 -10.4668 -10.4643 -10.4643 -10.4643 -10.4643 -10.4343 -10.4343 -10.4343 -10.4343 -10.4311 -10.4311 -10.4311 -10.4311 -10.4310 -10.4310 -10.4310 -10.4310 -9.4470 -9.4470 -9.4470 -9.4470 -9.4463 -9.4463 -9.4463 -9.4463 -9.4460 -9.4460 -9.4460 -9.4460 -9.4212 -9.4212 -9.4212 -9.4212 -9.4192 -9.4192 -9.4192 -9.4192 -9.4147 -9.4147 -9.4147 -9.4147 -9.3940 -9.3940 -9.3940 -9.3940 -9.3929 -9.3929 -9.3929 -9.3929 -9.3897 -9.3897 -9.3897 -9.3897 0.0656 0.0656 0.0656 0.0656 3.0720 3.0720 3.0720 3.0720 3.0767 3.0767 3.0767 3.0767 3.4074 3.4074 3.4074 3.4074 6.5894 6.5894 6.5894 6.5894 6.6198 6.6198 6.6198 6.6198 7.6805 7.6805 7.6805 7.6805 7.8328 7.8328 7.8328 7.8328 7.8845 7.8845 7.8845 7.8845 7.8858 7.8858 7.8858 7.8858 8.7996 8.7996 8.7996 8.7996 8.8389 8.8389 8.8389 8.8389 9.0035 9.0035 9.0035 9.0035 9.9602 9.9602 9.9602 9.9602 9.9827 9.9827 9.9827 9.9827 10.4142 10.4142 10.4142 10.4142 10.6699 10.6699 10.6699 10.6699 10.6885 10.6885 10.6885 10.6885 10.6926 10.6926 10.6926 10.6926 12.1209 12.1209 12.1209 12.1209 12.2828 12.2828 12.2828 12.2828 12.2973 12.2973 12.2973 12.2973 12.3388 12.3388 12.3388 12.3388 12.4464 12.4464 12.4464 12.4464 12.4751 12.4751 12.4751 12.4751 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 11.0410 ev ! total energy = -1104.64575373 Ry Harris-Foulkes estimate = -1104.64575373 Ry estimated scf accuracy < 1.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -351.39983264 Ry hartree contribution = 276.06357798 Ry xc contribution = -363.26531560 Ry ewald contribution = -666.04367422 Ry smearing contrib. (-TS) = -0.00050924 Ry convergence has been achieved in 12 iterations Writing output data file Zr5Sn3P.save init_run : 6.42s CPU 6.61s WALL ( 1 calls) electrons : 202.47s CPU 203.82s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 5.99s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 180.28s CPU 181.47s WALL ( 13 calls) sum_band : 20.26s CPU 20.39s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.10s CPU 0.11s WALL ( 13 calls) newd : 1.67s CPU 1.70s WALL ( 13 calls) mix_rho : 0.11s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 243 calls) cegterg : 177.62s CPU 178.74s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.23s CPU 1.21s WALL ( 117 calls) addusdens : 0.87s CPU 0.88s WALL ( 13 calls) Called by *egterg: h_psi : 100.26s CPU 101.19s WALL ( 669 calls) s_psi : 6.58s CPU 6.54s WALL ( 669 calls) g_psi : 0.08s CPU 0.09s WALL ( 543 calls) cdiaghg : 60.82s CPU 61.11s WALL ( 651 calls) cegterg:over : 6.45s CPU 6.40s WALL ( 543 calls) cegterg:upda : 4.26s CPU 4.24s WALL ( 543 calls) cegterg:last : 1.40s CPU 1.43s WALL ( 118 calls) cdiaghg:chol : 2.08s CPU 2.15s WALL ( 651 calls) cdiaghg:inve : 1.79s CPU 1.80s WALL ( 651 calls) cdiaghg:para : 3.77s CPU 3.90s WALL ( 1302 calls) Called by h_psi: h_psi:vloc : 87.10s CPU 88.01s WALL ( 669 calls) h_psi:vnl : 13.00s CPU 13.01s WALL ( 669 calls) add_vuspsi : 6.20s CPU 6.23s WALL ( 669 calls) General routines calbec : 8.99s CPU 9.00s WALL ( 786 calls) fft : 0.44s CPU 0.43s WALL ( 397 calls) ffts : 0.08s CPU 0.10s WALL ( 104 calls) fftw : 100.26s CPU 101.20s WALL ( 260596 calls) interpolate : 0.23s CPU 0.24s WALL ( 104 calls) Parallel routines fft_scatter : 72.93s CPU 73.86s WALL ( 261097 calls) PWSCF : 3m38.59s CPU 3m41.89s WALL This run was terminated on: 9:24:26 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=