Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:55:51 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 24 16 4 1618 924 134 Max 25 17 5 1625 953 147 Sum 1735 1201 349 116687 67513 10065 bravais-lattice index = 14 lattice parameter (alat) = 9.7434 a.u. unit-cell volume = 1601.8123 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 265.0000 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)= 9.743427 celldm(2)= 1.000000 celldm(3)= 1.999612 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.999612 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.500097 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ta 13.00 180.94790 Ta( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( -0.9998061 ) 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 ) ( 0.9998061 ) 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 ) ( -0.9998061 ) 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 ) ( -0.9998061 ) 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 ) ( 0.9998061 ) 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 ) ( 0.9998061 ) 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 ) ( 0.9998061 ) 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 ) ( -0.9998061 ) 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 ) ( 0.9998061 ) 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 ) ( 0.9998061 ) 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 ) ( -0.9998061 ) 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 ) ( -0.9998061 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1666990), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1666990), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1666990), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1666990), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1666990), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 116687 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 67513 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 240, 164) NL pseudopotentials 0.75 Mb ( 120, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1622) G-vector shells 0.01 Mb ( 823) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.40 Mb ( 240, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.04 Mb ( 408, 2, 164) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 135.99124, renormalised to 136.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 2.4 total cpu time spent up to now is 20.1 secs total energy = -1368.75024000 Ry Harris-Foulkes estimate = -1369.38106109 Ry estimated scf accuracy < 0.87774442 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 5.2 total cpu time spent up to now is 34.5 secs total energy = -1365.81398581 Ry Harris-Foulkes estimate = -1371.95790556 Ry estimated scf accuracy < 70.14455842 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 4.4 total cpu time spent up to now is 47.5 secs total energy = -1368.59582041 Ry Harris-Foulkes estimate = -1369.51031135 Ry estimated scf accuracy < 9.62045209 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 4.7 total cpu time spent up to now is 58.5 secs total energy = -1368.97830499 Ry Harris-Foulkes estimate = -1369.34174637 Ry estimated scf accuracy < 2.00931618 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-04, avg # of iterations = 3.5 total cpu time spent up to now is 66.7 secs total energy = -1369.12243923 Ry Harris-Foulkes estimate = -1369.13856198 Ry estimated scf accuracy < 0.07544229 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 4.6 total cpu time spent up to now is 76.6 secs total energy = -1369.13325772 Ry Harris-Foulkes estimate = -1369.13508044 Ry estimated scf accuracy < 0.00687434 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-06, avg # of iterations = 7.8 total cpu time spent up to now is 89.7 secs total energy = -1369.13467613 Ry Harris-Foulkes estimate = -1369.13486355 Ry estimated scf accuracy < 0.00123513 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-07, avg # of iterations = 1.6 total cpu time spent up to now is 96.2 secs total energy = -1369.13469152 Ry Harris-Foulkes estimate = -1369.13474762 Ry estimated scf accuracy < 0.00027815 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 3.6 total cpu time spent up to now is 104.8 secs total energy = -1369.13474040 Ry Harris-Foulkes estimate = -1369.13474599 Ry estimated scf accuracy < 0.00003128 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.1 total cpu time spent up to now is 112.2 secs total energy = -1369.13474284 Ry Harris-Foulkes estimate = -1369.13474364 Ry estimated scf accuracy < 0.00000334 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 4.5 total cpu time spent up to now is 122.7 secs total energy = -1369.13474385 Ry Harris-Foulkes estimate = -1369.13474403 Ry estimated scf accuracy < 0.00000106 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-10, avg # of iterations = 1.3 total cpu time spent up to now is 128.9 secs total energy = -1369.13474389 Ry Harris-Foulkes estimate = -1369.13474391 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 4.2 total cpu time spent up to now is 138.9 secs total energy = -1369.13474392 Ry Harris-Foulkes estimate = -1369.13474393 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 1.0 total cpu time spent up to now is 145.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8479 PWs) bands (ev): -54.7833 -54.7833 -54.7827 -54.7827 -54.4391 -54.4391 -54.4384 -54.4384 -54.3723 -54.3723 -54.3723 -54.3723 -54.3723 -54.3723 -54.3723 -54.3723 -27.6082 -27.6082 -27.6033 -27.6033 -27.3126 -27.3126 -27.3120 -27.3120 -27.3119 -27.3119 -27.3117 -27.3117 -27.1212 -27.1212 -27.1159 -27.1159 -18.9108 -18.9108 -18.9036 -18.9036 -18.8834 -18.8834 -18.8422 -18.8422 -18.7259 -18.7259 -18.7238 -18.7238 -18.7154 -18.7154 -18.6540 -18.6540 -18.5634 -18.5634 -18.5633 -18.5633 -18.5615 -18.5615 -18.5194 -18.5194 -18.4489 -18.4489 -18.3732 -18.3732 -18.0605 -18.0605 -18.0594 -18.0594 6.0533 6.0533 7.2961 7.2961 8.2367 8.2367 9.4560 9.4560 11.1236 11.1236 11.2587 11.2587 11.3122 11.3122 11.3690 11.3690 11.3923 11.3923 11.3934 11.3934 11.5182 11.5182 11.5600 11.5600 11.5773 11.5773 11.6166 11.6166 11.6396 11.6396 11.6561 11.6561 11.7425 11.7425 11.8112 11.8112 11.8286 11.8286 11.9301 11.9301 12.2677 12.2677 12.2986 12.2986 12.3574 12.3574 12.3718 12.3718 12.4160 12.4160 12.4334 12.4334 12.6829 12.6829 12.6908 12.6908 12.7168 12.7168 12.7402 12.7402 12.8401 12.8401 12.8477 12.8477 12.8622 12.8622 12.9382 12.9382 13.0434 13.0434 13.2176 13.2176 13.3364 13.3364 13.4233 13.4233 13.4623 13.4623 13.5736 13.5736 13.6962 13.6962 13.7101 13.7101 13.9287 13.9287 14.0374 14.0374 14.0603 14.0603 14.1643 14.1643 14.1835 14.1835 14.3153 14.3153 14.3164 14.3164 14.4732 14.4732 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 0.5578 0.5578 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 8412 PWs) bands (ev): -54.7831 -54.7831 -54.7828 -54.7828 -54.4388 -54.4388 -54.4385 -54.4385 -54.3723 -54.3723 -54.3723 -54.3723 -54.3723 -54.3723 -54.3723 -54.3723 -27.6069 -27.6069 -27.6044 -27.6044 -27.3124 -27.3124 -27.3121 -27.3121 -27.3118 -27.3118 -27.3117 -27.3117 -27.1198 -27.1198 -27.1171 -27.1171 -18.9088 -18.9088 -18.9051 -18.9051 -18.8740 -18.8740 -18.8535 -18.8535 -18.7240 -18.7240 -18.7237 -18.7237 -18.7044 -18.7044 -18.6739 -18.6739 -18.5629 -18.5629 -18.5619 -18.5619 -18.5511 -18.5511 -18.5293 -18.5293 -18.4259 -18.4259 -18.3891 -18.3891 -18.0601 -18.0601 -18.0596 -18.0596 6.2512 6.2512 6.7928 6.7928 8.7654 8.7654 9.2944 9.2944 11.1907 11.1907 11.3014 11.3014 11.3210 11.3210 11.3488 11.3488 11.3997 11.3997 11.4081 11.4081 11.4743 11.4743 11.5471 11.5471 11.5586 11.5586 11.6089 11.6089 11.6250 11.6250 11.6417 11.6417 11.7360 11.7360 11.7954 11.7954 11.8633 11.8633 11.9070 11.9070 12.3145 12.3145 12.3671 12.3671 12.3779 12.3779 12.3886 12.3886 12.3984 12.3984 12.5572 12.5572 12.5719 12.5719 12.7277 12.7277 12.7281 12.7281 12.7492 12.7492 12.7816 12.7816 12.7969 12.7969 12.8245 12.8245 12.9323 12.9323 12.9541 12.9541 12.9878 12.9878 13.3790 13.3790 13.4613 13.4613 13.4628 13.4628 13.5477 13.5477 13.6528 13.6528 13.7190 13.7190 13.7967 13.7967 13.9038 13.9038 14.0622 14.0622 14.1709 14.1709 14.2258 14.2258 14.2924 14.2924 14.5216 14.5216 14.5216 14.5216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 8468 PWs) bands (ev): -54.7833 -54.7833 -54.7826 -54.7826 -54.4316 -54.4316 -54.4310 -54.4310 -54.3770 -54.3770 -54.3770 -54.3770 -54.3752 -54.3752 -54.3751 -54.3751 -27.6086 -27.6086 -27.6033 -27.6033 -27.3047 -27.3047 -27.3043 -27.3043 -27.2992 -27.2992 -27.2984 -27.2984 -27.1423 -27.1423 -27.1375 -27.1375 -18.9114 -18.9114 -18.9001 -18.9001 -18.8874 -18.8874 -18.8427 -18.8427 -18.7582 -18.7582 -18.7292 -18.7292 -18.7227 -18.7227 -18.6805 -18.6805 -18.5054 -18.5054 -18.4944 -18.4944 -18.4885 -18.4885 -18.4734 -18.4734 -18.4578 -18.4578 -18.3915 -18.3915 -18.1342 -18.1342 -18.1341 -18.1341 6.4716 6.4716 7.7436 7.7436 8.5257 8.5257 9.8410 9.8410 10.5132 10.5132 10.5664 10.5664 10.6865 10.6865 10.7301 10.7301 10.9925 10.9925 11.1008 11.1008 11.1858 11.1858 11.2971 11.2971 11.5341 11.5341 11.5740 11.5740 11.6216 11.6216 11.7063 11.7063 11.8731 11.8731 12.0089 12.0089 12.1080 12.1080 12.1916 12.1916 12.2151 12.2151 12.2448 12.2448 12.2792 12.2792 12.3343 12.3343 12.3870 12.3870 12.5213 12.5213 12.5479 12.5479 12.6390 12.6390 12.6688 12.6688 12.7529 12.7529 12.8003 12.8003 12.8744 12.8744 12.9683 12.9683 12.9918 12.9918 13.0350 13.0350 13.2818 13.2818 13.3163 13.3163 13.3413 13.3413 13.4570 13.4570 13.6135 13.6135 13.6663 13.6663 13.7361 13.7361 13.8632 13.8632 13.9111 13.9111 14.1609 14.1609 14.3146 14.3146 14.5749 14.5749 14.6613 14.6613 14.7119 14.7119 14.7539 14.7539 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 0.0111 0.0111 0.0009 0.0009 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 0.2309 0.1667 ( 8463 PWs) bands (ev): -54.7831 -54.7831 -54.7828 -54.7828 -54.4315 -54.4315 -54.4312 -54.4312 -54.3770 -54.3770 -54.3770 -54.3770 -54.3752 -54.3752 -54.3751 -54.3751 -27.6073 -27.6073 -27.6047 -27.6047 -27.3047 -27.3047 -27.3043 -27.3043 -27.2991 -27.2991 -27.2986 -27.2986 -27.1411 -27.1411 -27.1387 -27.1387 -18.9094 -18.9094 -18.9029 -18.9029 -18.8765 -18.8765 -18.8545 -18.8545 -18.7557 -18.7557 -18.7263 -18.7263 -18.7219 -18.7219 -18.6908 -18.6908 -18.5037 -18.5037 -18.4930 -18.4930 -18.4874 -18.4874 -18.4736 -18.4736 -18.4410 -18.4410 -18.4066 -18.4066 -18.1341 -18.1341 -18.1341 -18.1341 6.6664 6.6664 7.2068 7.2068 9.1101 9.1101 9.6740 9.6740 10.5940 10.5940 10.6175 10.6175 10.7041 10.7041 10.7382 10.7382 10.9449 10.9449 11.0434 11.0434 11.0622 11.0622 11.1779 11.1779 11.4403 11.4403 11.6493 11.6493 11.6745 11.6745 11.7049 11.7049 11.9318 11.9318 11.9834 11.9834 12.0834 12.0834 12.1675 12.1675 12.2168 12.2168 12.3416 12.3416 12.4047 12.4047 12.4300 12.4300 12.4765 12.4765 12.5194 12.5194 12.5781 12.5781 12.6387 12.6387 12.6876 12.6876 12.7137 12.7137 12.7581 12.7581 12.7731 12.7731 12.9077 12.9077 12.9306 12.9306 13.0076 13.0076 13.0638 13.0638 13.3365 13.3365 13.4240 13.4240 13.5044 13.5044 13.5366 13.5366 13.6764 13.6764 13.7109 13.7109 13.8238 13.8238 14.0188 14.0188 14.1143 14.1143 14.3297 14.3297 14.5217 14.5217 14.5472 14.5472 14.7555 14.7555 14.7723 14.7723 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 0.0002 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 8420 PWs) bands (ev): -54.7832 -54.7832 -54.7826 -54.7826 -54.4130 -54.4130 -54.4125 -54.4125 -54.3918 -54.3918 -54.3916 -54.3916 -54.3791 -54.3791 -54.3790 -54.3790 -27.6091 -27.6091 -27.6034 -27.6034 -27.2944 -27.2944 -27.2942 -27.2942 -27.2568 -27.2568 -27.2548 -27.2548 -27.1959 -27.1959 -27.1920 -27.1920 -18.9170 -18.9170 -18.9043 -18.9043 -18.8784 -18.8784 -18.8435 -18.8435 -18.8014 -18.8014 -18.7467 -18.7467 -18.6447 -18.6447 -18.6274 -18.6274 -18.5237 -18.5237 -18.4887 -18.4887 -18.4050 -18.4050 -18.4026 -18.4026 -18.3923 -18.3923 -18.3715 -18.3715 -18.2855 -18.2855 -18.2820 -18.2820 7.5970 7.5970 8.8604 8.8604 9.2252 9.2252 9.2341 9.2341 9.7115 9.7115 10.0255 10.0255 10.0869 10.0869 10.1715 10.1715 10.2096 10.2096 10.7998 10.7998 10.8231 10.8231 11.2820 11.2820 11.4036 11.4036 11.4814 11.4814 11.5312 11.5312 11.6357 11.6357 11.7677 11.7677 11.8519 11.8519 11.9888 11.9888 12.0107 12.0107 12.1420 12.1420 12.1602 12.1602 12.2535 12.2535 12.2873 12.2873 12.3182 12.3182 12.3767 12.3767 12.4098 12.4098 12.5655 12.5655 12.6573 12.6573 12.8441 12.8441 12.9116 12.9116 13.0073 13.0073 13.0655 13.0655 13.1079 13.1079 13.1374 13.1374 13.1968 13.1968 13.2954 13.2954 13.3053 13.3053 13.4681 13.4681 13.4850 13.4850 13.6220 13.6220 13.8742 13.8742 13.9709 13.9709 14.1706 14.1706 14.3265 14.3265 14.5643 14.5643 14.6029 14.6029 14.7504 14.7504 15.2483 15.2483 15.3423 15.3423 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 0.9998 0.9998 0.9978 0.9978 0.8530 0.8530 0.0041 0.0041 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.1667 ( 8435 PWs) bands (ev): -54.7831 -54.7831 -54.7827 -54.7827 -54.4129 -54.4129 -54.4127 -54.4127 -54.3917 -54.3917 -54.3917 -54.3917 -54.3791 -54.3791 -54.3790 -54.3790 -27.6077 -27.6077 -27.6048 -27.6048 -27.2944 -27.2944 -27.2942 -27.2942 -27.2563 -27.2563 -27.2553 -27.2553 -27.1949 -27.1949 -27.1929 -27.1929 -18.9119 -18.9119 -18.9018 -18.9018 -18.8770 -18.8770 -18.8588 -18.8588 -18.7882 -18.7882 -18.7591 -18.7591 -18.6428 -18.6428 -18.6261 -18.6261 -18.5135 -18.5135 -18.4953 -18.4953 -18.4060 -18.4060 -18.4022 -18.4022 -18.3877 -18.3877 -18.3767 -18.3767 -18.2848 -18.2848 -18.2831 -18.2831 7.7732 7.7732 8.2729 8.2729 9.3235 9.3235 9.5750 9.5750 9.8022 9.8022 9.9930 9.9930 10.0304 10.0304 10.2196 10.2196 10.5735 10.5735 10.6343 10.6343 10.6822 10.6822 11.1172 11.1172 11.1537 11.1537 11.3352 11.3352 11.6321 11.6321 11.7764 11.7764 11.7955 11.7955 11.8660 11.8660 11.8960 11.8960 12.0457 12.0457 12.1341 12.1341 12.1785 12.1785 12.3175 12.3175 12.3217 12.3217 12.4243 12.4243 12.4612 12.4612 12.5949 12.5949 12.7263 12.7263 12.8131 12.8131 12.8282 12.8282 12.8981 12.8981 12.9431 12.9431 12.9692 12.9692 13.0610 13.0610 13.1102 13.1102 13.1436 13.1436 13.2899 13.2899 13.2979 13.2979 13.3251 13.3251 13.3379 13.3379 13.6816 13.6816 13.7898 13.7898 14.0838 14.0838 14.3187 14.3187 14.3795 14.3795 14.4244 14.4244 14.4829 14.4829 14.9096 14.9096 15.0873 15.0873 15.1538 15.1538 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 0.9997 0.9997 0.9966 0.9966 0.0061 0.0061 0.0034 0.0034 0.0005 0.0005 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 k = 0.2000 0.3464-0.0000 ( 8463 PWs) bands (ev): -54.7832 -54.7832 -54.7826 -54.7826 -54.4187 -54.4187 -54.4182 -54.4182 -54.3826 -54.3826 -54.3826 -54.3826 -54.3825 -54.3825 -54.3825 -54.3825 -27.6091 -27.6091 -27.6034 -27.6034 -27.2843 -27.2843 -27.2837 -27.2837 -27.2834 -27.2834 -27.2815 -27.2815 -27.1796 -27.1796 -27.1754 -27.1754 -18.9164 -18.9164 -18.8933 -18.8933 -18.8866 -18.8866 -18.8435 -18.8435 -18.7424 -18.7424 -18.7319 -18.7319 -18.7136 -18.7136 -18.6909 -18.6909 -18.5054 -18.5054 -18.4697 -18.4697 -18.4261 -18.4261 -18.4169 -18.4169 -18.4055 -18.4055 -18.3922 -18.3922 -18.2423 -18.2423 -18.2379 -18.2379 7.2367 7.2367 8.5028 8.5028 9.0231 9.0231 9.8179 9.8179 9.8864 9.8864 10.1782 10.1782 10.2031 10.2031 10.3054 10.3054 10.3285 10.3285 10.5205 10.5205 11.1096 11.1096 11.1834 11.1834 11.2530 11.2530 11.3538 11.3538 11.4754 11.4754 11.5766 11.5766 11.7745 11.7745 11.8021 11.8021 11.9715 11.9715 12.0225 12.0225 12.1754 12.1754 12.3247 12.3247 12.3640 12.3640 12.4054 12.4054 12.4120 12.4120 12.4810 12.4810 12.5355 12.5355 12.7270 12.7270 12.8131 12.8131 12.8994 12.8994 12.9671 12.9671 13.0056 13.0056 13.0360 13.0360 13.0733 13.0733 13.1276 13.1276 13.2164 13.2164 13.2266 13.2266 13.2879 13.2879 13.4662 13.4662 13.6388 13.6388 13.7296 13.7296 13.7685 13.7685 13.9159 13.9159 13.9722 13.9722 14.0576 14.0576 14.5607 14.5607 14.6978 14.6978 14.8970 14.8970 15.2022 15.2022 15.3505 15.3505 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 0.9989 0.9989 0.5786 0.5786 0.3934 0.3934 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.1667 ( 8434 PWs) bands (ev): -54.7831 -54.7831 -54.7828 -54.7828 -54.4186 -54.4186 -54.4183 -54.4183 -54.3826 -54.3826 -54.3825 -54.3825 -54.3825 -54.3825 -54.3825 -54.3825 -27.6077 -27.6077 -27.6048 -27.6048 -27.2841 -27.2841 -27.2838 -27.2838 -27.2830 -27.2830 -27.2820 -27.2820 -27.1785 -27.1785 -27.1764 -27.1764 -18.9102 -18.9102 -18.8975 -18.8975 -18.8787 -18.8787 -18.8563 -18.8563 -18.7382 -18.7382 -18.7307 -18.7307 -18.7118 -18.7118 -18.6994 -18.6994 -18.4921 -18.4921 -18.4744 -18.4744 -18.4233 -18.4233 -18.4174 -18.4174 -18.4060 -18.4060 -18.3981 -18.3981 -18.2412 -18.2412 -18.2390 -18.2390 7.4190 7.4190 7.9333 7.9333 9.6594 9.6594 9.8752 9.8752 9.9457 9.9457 10.0247 10.0247 10.0997 10.0997 10.2918 10.2918 10.4822 10.4822 10.5544 10.5544 10.8569 10.8569 10.8787 10.8787 11.3246 11.3246 11.3364 11.3364 11.4988 11.4988 11.5033 11.5033 11.8675 11.8675 11.8870 11.8870 12.0182 12.0182 12.0633 12.0633 12.2703 12.2703 12.3360 12.3360 12.3946 12.3946 12.4469 12.4469 12.5245 12.5245 12.5558 12.5558 12.6559 12.6559 12.6803 12.6803 12.7625 12.7625 12.8592 12.8592 12.8846 12.8846 12.9261 12.9261 12.9418 12.9418 13.0578 13.0578 13.1623 13.1623 13.1795 13.1795 13.2093 13.2093 13.2761 13.2761 13.3473 13.3473 13.5917 13.5917 13.7256 13.7256 13.8180 13.8180 13.8489 13.8489 13.9450 13.9450 14.2880 14.2880 14.6317 14.6317 14.7392 14.7392 14.8938 14.8938 15.0196 15.0196 15.2532 15.2532 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 0.9865 0.9865 0.9540 0.9540 0.6976 0.6976 0.0168 0.0168 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 k = 0.2000 0.5774-0.0000 ( 8406 PWs) bands (ev): -54.7832 -54.7832 -54.7826 -54.7826 -54.3993 -54.3993 -54.3991 -54.3991 -54.3990 -54.3990 -54.3988 -54.3988 -54.3854 -54.3854 -54.3853 -54.3853 -27.6094 -27.6094 -27.6034 -27.6034 -27.2762 -27.2762 -27.2751 -27.2751 -27.2363 -27.2363 -27.2357 -27.2357 -27.2351 -27.2351 -27.2300 -27.2300 -18.9200 -18.9200 -18.8946 -18.8946 -18.8777 -18.8777 -18.8438 -18.8438 -18.7507 -18.7507 -18.7169 -18.7169 -18.6299 -18.6299 -18.6207 -18.6207 -18.6028 -18.6028 -18.5777 -18.5777 -18.3721 -18.3721 -18.3607 -18.3607 -18.3481 -18.3481 -18.3470 -18.3470 -18.3319 -18.3319 -18.3199 -18.3199 8.3503 8.3503 8.7204 8.7204 9.3927 9.3927 9.4200 9.4200 9.5701 9.5701 9.6203 9.6203 9.8534 9.8534 9.9099 9.9099 9.9711 9.9711 10.8219 10.8219 11.0015 11.0015 11.1233 11.1233 11.2826 11.2826 11.3730 11.3730 11.4769 11.4769 11.5204 11.5204 11.6450 11.6450 11.6942 11.6942 11.7257 11.7257 11.9372 11.9372 11.9661 11.9661 12.2010 12.2010 12.2631 12.2631 12.4233 12.4233 12.5290 12.5290 12.5395 12.5395 12.5626 12.5626 12.8151 12.8151 12.8274 12.8274 12.9100 12.9100 12.9555 12.9555 13.0003 13.0003 13.0455 13.0455 13.0833 13.0833 13.1466 13.1466 13.1877 13.1877 13.3730 13.3730 13.3861 13.3861 13.5801 13.5801 13.6538 13.6538 13.7258 13.7258 13.7451 13.7451 13.8852 13.8852 14.0566 14.0566 14.2442 14.2442 14.2976 14.2976 14.8879 14.8879 15.0079 15.0079 15.1772 15.1772 15.3154 15.3154 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 0.9957 0.9957 0.9188 0.9188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.1667 ( 8427 PWs) bands (ev): -54.7830 -54.7830 -54.7827 -54.7827 -54.3992 -54.3992 -54.3991 -54.3991 -54.3991 -54.3991 -54.3990 -54.3990 -54.3854 -54.3854 -54.3854 -54.3854 -27.6079 -27.6079 -27.6049 -27.6049 -27.2760 -27.2760 -27.2754 -27.2754 -27.2361 -27.2361 -27.2359 -27.2359 -27.2338 -27.2338 -27.2313 -27.2313 -18.9112 -18.9112 -18.8945 -18.8945 -18.8779 -18.8779 -18.8574 -18.8574 -18.7422 -18.7422 -18.7262 -18.7262 -18.6245 -18.6245 -18.6173 -18.6173 -18.5991 -18.5991 -18.5846 -18.5846 -18.3684 -18.3684 -18.3623 -18.3623 -18.3478 -18.3478 -18.3464 -18.3464 -18.3307 -18.3307 -18.3244 -18.3244 8.5032 8.5032 8.8275 8.8275 8.9333 8.9333 9.1328 9.1328 9.4887 9.4887 9.6589 9.6589 10.1982 10.1982 10.2852 10.2852 10.3150 10.3150 10.5977 10.5977 10.8208 10.8208 10.8482 10.8482 11.1938 11.1938 11.3358 11.3358 11.4307 11.4307 11.4683 11.4683 11.5683 11.5683 11.6022 11.6022 12.0566 12.0566 12.1619 12.1619 12.1934 12.1934 12.2273 12.2273 12.2960 12.2960 12.3913 12.3913 12.5323 12.5323 12.5736 12.5736 12.7079 12.7079 12.7253 12.7253 12.7471 12.7471 12.9269 12.9269 12.9509 12.9509 12.9936 12.9936 13.0244 13.0244 13.0850 13.0850 13.0953 13.0953 13.1499 13.1499 13.3771 13.3771 13.3838 13.3838 13.5210 13.5210 13.5632 13.5632 13.6298 13.6298 13.6691 13.6691 13.9133 13.9133 14.0872 14.0872 14.3730 14.3730 14.4692 14.4692 14.8255 14.8255 14.8684 14.8684 15.2412 15.2412 15.2777 15.2777 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 0.9999 0.9999 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.2207 ev ! total energy = -1369.13474392 Ry Harris-Foulkes estimate = -1369.13474392 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.52948111 Ry hartree contribution = 180.57315095 Ry xc contribution = -447.18795916 Ry ewald contribution = -885.98972722 Ry smearing contrib. (-TS) = -0.00072737 Ry convergence has been achieved in 14 iterations Writing output data file Ta2Fe.save init_run : 3.62s CPU 3.73s WALL ( 1 calls) electrons : 137.84s CPU 139.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.22s CPU 3.28s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 120.04s CPU 121.15s WALL ( 15 calls) sum_band : 15.57s CPU 15.72s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.08s CPU 0.08s WALL ( 15 calls) newd : 2.14s CPU 2.15s WALL ( 15 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 310 calls) cegterg : 117.76s CPU 118.80s WALL ( 150 calls) Called by sum_band: sum_band:bec : 2.25s CPU 2.26s WALL ( 150 calls) addusdens : 0.71s CPU 0.69s WALL ( 15 calls) Called by *egterg: h_psi : 66.24s CPU 67.25s WALL ( 702 calls) s_psi : 8.23s CPU 8.21s WALL ( 702 calls) g_psi : 0.06s CPU 0.06s WALL ( 542 calls) cdiaghg : 35.73s CPU 35.85s WALL ( 682 calls) cegterg:over : 4.44s CPU 4.46s WALL ( 542 calls) cegterg:upda : 2.66s CPU 2.63s WALL ( 542 calls) cegterg:last : 1.02s CPU 1.02s WALL ( 150 calls) cdiaghg:chol : 1.62s CPU 1.61s WALL ( 682 calls) cdiaghg:inve : 1.30s CPU 1.28s WALL ( 682 calls) cdiaghg:para : 2.62s CPU 2.75s WALL ( 1364 calls) Called by h_psi: h_psi:vloc : 54.08s CPU 55.06s WALL ( 702 calls) h_psi:vnl : 12.03s CPU 12.08s WALL ( 702 calls) add_vuspsi : 6.39s CPU 6.40s WALL ( 702 calls) General routines calbec : 7.75s CPU 7.79s WALL ( 852 calls) fft : 0.22s CPU 0.22s WALL ( 459 calls) ffts : 0.04s CPU 0.05s WALL ( 120 calls) fftw : 62.03s CPU 63.20s WALL ( 314352 calls) interpolate : 0.09s CPU 0.11s WALL ( 120 calls) Parallel routines fft_scatter : 40.08s CPU 41.24s WALL ( 314931 calls) PWSCF : 2m27.02s CPU 2m29.91s WALL This run was terminated on: 20:58:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=