Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:51:18 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 60 50 13 2207 1652 239 Max 62 51 14 2209 1668 246 Sum 4345 3607 1003 158983 119479 17517 bravais-lattice index = 14 lattice parameter (alat) = 16.1590 a.u. unit-cell volume = 2501.1485 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 16.159047 celldm(2)= 1.000000 celldm(3)= 0.684481 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 0.684481 ) 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 1.460960 ) 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 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 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( -0.3422407 ) 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 ) ( 0.3422407 ) 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 ) ( -0.3422407 ) 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 ) ( -0.3422407 ) 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 ) ( 0.3422407 ) 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 ) ( 0.3422407 ) 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 ) ( 0.3422407 ) 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 ) ( -0.3422407 ) 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 ) ( 0.3422407 ) 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 ) ( 0.3422407 ) 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 ) ( -0.3422407 ) 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 ) ( -0.3422407 ) 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 0.3652400), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7304801), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3652400), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7304801), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3652400), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7304801), 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: 158983 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 119479 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 414, 104) NL pseudopotentials 1.36 Mb ( 207, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2208) G-vector shells 0.01 Mb ( 1071) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.63 Mb ( 414, 416) Each subspace H/S matrix 0.07 Mb ( 69, 69) Each matrix 1.37 Mb ( 432, 2, 104) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 85.97378, renormalised to 86.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 67.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 12.0 secs total energy = -337.33934772 Ry Harris-Foulkes estimate = -340.60788267 Ry estimated scf accuracy < 3.78129279 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 8.3 total cpu time spent up to now is 22.2 secs total energy = -339.03970263 Ry Harris-Foulkes estimate = -360.99738965 Ry estimated scf accuracy < 117.77966858 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 6.0 total cpu time spent up to now is 31.3 secs total energy = -339.57698632 Ry Harris-Foulkes estimate = -342.49945110 Ry estimated scf accuracy < 39.57719351 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 5.0 total cpu time spent up to now is 37.5 secs total energy = -340.08708464 Ry Harris-Foulkes estimate = -340.51092278 Ry estimated scf accuracy < 12.71086901 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 1.3 total cpu time spent up to now is 41.8 secs total energy = -339.37466160 Ry Harris-Foulkes estimate = -340.18978790 Ry estimated scf accuracy < 8.30846807 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 6.3 total cpu time spent up to now is 49.9 secs total energy = -340.77676798 Ry Harris-Foulkes estimate = -341.19334628 Ry estimated scf accuracy < 12.86569063 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 54.1 secs total energy = -340.46371179 Ry Harris-Foulkes estimate = -340.83188303 Ry estimated scf accuracy < 8.48934545 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 1.0 total cpu time spent up to now is 58.3 secs total energy = -340.34969220 Ry Harris-Foulkes estimate = -340.53473031 Ry estimated scf accuracy < 2.62508548 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 1.0 total cpu time spent up to now is 62.6 secs total energy = -340.51319058 Ry Harris-Foulkes estimate = -340.53117558 Ry estimated scf accuracy < 1.78753430 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 1.0 total cpu time spent up to now is 66.8 secs total energy = -340.50780473 Ry Harris-Foulkes estimate = -340.52502164 Ry estimated scf accuracy < 1.16356288 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 1.0 total cpu time spent up to now is 71.2 secs total energy = -340.46453734 Ry Harris-Foulkes estimate = -340.51653386 Ry estimated scf accuracy < 0.55387963 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.4 secs total energy = -340.52430738 Ry Harris-Foulkes estimate = -340.53147763 Ry estimated scf accuracy < 1.35463799 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 79.7 secs total energy = -340.49708756 Ry Harris-Foulkes estimate = -340.52704145 Ry estimated scf accuracy < 1.07572044 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 83.9 secs total energy = -340.51035022 Ry Harris-Foulkes estimate = -340.51084684 Ry estimated scf accuracy < 0.02718716 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 5.9 total cpu time spent up to now is 90.9 secs total energy = -340.52089275 Ry Harris-Foulkes estimate = -340.52030929 Ry estimated scf accuracy < 0.00833482 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 4.6 total cpu time spent up to now is 96.2 secs total energy = -340.52240574 Ry Harris-Foulkes estimate = -340.52164292 Ry estimated scf accuracy < 0.06055166 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 100.4 secs total energy = -340.52353247 Ry Harris-Foulkes estimate = -340.52257715 Ry estimated scf accuracy < 0.09689851 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 104.6 secs total energy = -340.52227240 Ry Harris-Foulkes estimate = -340.52369624 Ry estimated scf accuracy < 0.12372329 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 108.9 secs total energy = -340.52131622 Ry Harris-Foulkes estimate = -340.52241498 Ry estimated scf accuracy < 0.08929510 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 1.0 total cpu time spent up to now is 113.1 secs total energy = -340.51663990 Ry Harris-Foulkes estimate = -340.52142385 Ry estimated scf accuracy < 0.06590828 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 4.9 total cpu time spent up to now is 119.9 secs total energy = -340.51832774 Ry Harris-Foulkes estimate = -340.52104095 Ry estimated scf accuracy < 0.01899178 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 1.9 total cpu time spent up to now is 124.4 secs total energy = -340.51960312 Ry Harris-Foulkes estimate = -340.51969314 Ry estimated scf accuracy < 0.00689170 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 128.6 secs total energy = -340.51985087 Ry Harris-Foulkes estimate = -340.51986842 Ry estimated scf accuracy < 0.01182699 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-06, avg # of iterations = 1.2 total cpu time spent up to now is 132.9 secs total energy = -340.52009870 Ry Harris-Foulkes estimate = -340.52115687 Ry estimated scf accuracy < 0.01000874 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 137.2 secs total energy = -340.52024963 Ry Harris-Foulkes estimate = -340.52027217 Ry estimated scf accuracy < 0.00394763 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 141.4 secs total energy = -340.52013749 Ry Harris-Foulkes estimate = -340.52027088 Ry estimated scf accuracy < 0.00536831 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 1.0 total cpu time spent up to now is 145.6 secs total energy = -340.51991116 Ry Harris-Foulkes estimate = -340.52015383 Ry estimated scf accuracy < 0.00333156 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 149.9 secs total energy = -340.51978225 Ry Harris-Foulkes estimate = -340.51995869 Ry estimated scf accuracy < 0.00122775 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 1.6 total cpu time spent up to now is 154.3 secs total energy = -340.51966277 Ry Harris-Foulkes estimate = -340.51984018 Ry estimated scf accuracy < 0.00039411 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 7.1 total cpu time spent up to now is 164.0 secs total energy = -340.51977304 Ry Harris-Foulkes estimate = -340.52017071 Ry estimated scf accuracy < 0.00190493 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 4.58E-07, avg # of iterations = 5.8 total cpu time spent up to now is 171.5 secs total energy = -340.51992104 Ry Harris-Foulkes estimate = -340.51993054 Ry estimated scf accuracy < 0.00009567 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 3.2 total cpu time spent up to now is 176.5 secs total energy = -340.51992588 Ry Harris-Foulkes estimate = -340.51993000 Ry estimated scf accuracy < 0.00002761 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 5.6 total cpu time spent up to now is 185.5 secs total energy = -340.51994236 Ry Harris-Foulkes estimate = -340.51994814 Ry estimated scf accuracy < 0.00006534 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 1.1 total cpu time spent up to now is 189.8 secs total energy = -340.51992979 Ry Harris-Foulkes estimate = -340.51994288 Ry estimated scf accuracy < 0.00004337 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 4.0 total cpu time spent up to now is 196.1 secs total energy = -340.51993849 Ry Harris-Foulkes estimate = -340.51993904 Ry estimated scf accuracy < 0.00000387 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 201.4 secs total energy = -340.51993887 Ry Harris-Foulkes estimate = -340.51993895 Ry estimated scf accuracy < 0.00000182 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 2.4 total cpu time spent up to now is 206.0 secs total energy = -340.51993845 Ry Harris-Foulkes estimate = -340.51993895 Ry estimated scf accuracy < 0.00000141 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 4.4 total cpu time spent up to now is 212.7 secs total energy = -340.51993895 Ry Harris-Foulkes estimate = -340.51993900 Ry estimated scf accuracy < 0.00000046 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-10, avg # of iterations = 1.2 total cpu time spent up to now is 217.0 secs total energy = -340.51993889 Ry Harris-Foulkes estimate = -340.51993897 Ry estimated scf accuracy < 0.00000028 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 4.2 total cpu time spent up to now is 222.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14893 PWs) bands (ev): -1.5466 -1.5466 -0.4838 -0.4838 -0.4837 -0.4837 0.2368 0.2368 0.2455 0.2455 0.5475 0.5475 4.3245 4.3245 4.7658 4.7658 5.2125 5.2125 5.3188 5.3188 5.4964 5.4964 5.5462 5.5462 5.7345 5.7345 5.7926 5.7926 5.9056 5.9056 5.9059 5.9059 6.0318 6.0318 6.8229 6.8229 7.0854 7.0854 7.1711 7.1711 7.4357 7.4357 7.5048 7.5048 7.6180 7.6180 7.8875 7.8875 7.9139 7.9139 7.9708 7.9708 8.1768 8.1768 8.2811 8.2811 8.2986 8.2986 8.3531 8.3531 8.3860 8.3860 8.8310 8.8310 8.8394 8.8394 8.9738 8.9738 9.2015 9.2015 9.5431 9.5431 9.6290 9.6290 9.6630 9.6630 9.6837 9.6837 9.7066 9.7066 9.7533 9.7533 9.7747 9.7747 9.7881 9.7881 9.7951 9.7951 9.8098 9.8098 10.0157 10.0157 10.0222 10.0222 10.5982 10.5982 10.6537 10.6537 11.0307 11.0307 11.0680 11.0680 11.3721 11.3721 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 0.0311 0.0311 0.0195 0.0195 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 0.3652 ( 15007 PWs) bands (ev): -1.2890 -1.2890 -0.3261 -0.3261 -0.3253 -0.3253 0.1798 0.1798 0.2179 0.2179 0.2253 0.2253 4.6289 4.6289 4.7428 4.7428 4.8110 4.8110 5.0886 5.0886 5.3900 5.3900 5.4623 5.4623 5.5609 5.5609 5.8858 5.8858 6.1060 6.1060 6.3178 6.3178 6.3583 6.3583 6.5685 6.5685 6.9195 6.9195 7.0010 7.0010 7.0661 7.0661 7.1527 7.1527 7.2063 7.2063 7.4121 7.4121 7.8929 7.8929 8.3303 8.3303 8.4734 8.4734 8.4753 8.4753 8.4917 8.4917 8.5080 8.5080 8.8688 8.8688 8.8760 8.8760 8.9351 8.9351 9.1487 9.1487 9.1920 9.1920 9.3213 9.3213 9.3758 9.3758 9.3823 9.3823 9.5849 9.5849 9.6833 9.6833 9.7166 9.7166 9.7485 9.7485 9.7572 9.7572 9.9798 9.9798 10.0240 10.0240 10.1159 10.1159 10.1303 10.1303 10.9384 10.9384 10.9667 10.9667 10.9977 10.9977 11.0359 11.0359 11.3321 11.3358 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 0.3106 0.3106 0.0172 0.0172 0.0000 0.0000 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 0.0000-0.7305 ( 14928 PWs) bands (ev): -0.6088 -0.6088 -0.6088 -0.6088 0.0138 0.0138 0.0138 0.0138 0.0175 0.0175 0.0175 0.0175 4.7776 4.7776 4.7776 4.7776 4.8537 4.8537 4.8537 4.8537 5.4365 5.4365 5.4365 5.4365 5.9691 5.9691 5.9691 5.9691 6.0901 6.0901 6.0901 6.0901 6.2933 6.2933 6.2933 6.2933 6.3891 6.3891 6.3891 6.3891 7.0952 7.0952 7.0952 7.0952 7.1557 7.1557 7.1557 7.1557 8.0747 8.0747 8.0747 8.0747 8.6912 8.6912 8.6912 8.6912 8.7105 8.7105 8.7105 8.7105 8.9966 8.9966 8.9966 8.9966 9.0133 9.0133 9.0133 9.0133 9.1823 9.1823 9.1823 9.1823 9.6041 9.6041 9.6041 9.6041 9.6187 9.6187 9.6187 9.6187 9.7037 9.7037 9.7037 9.7037 10.2205 10.2205 10.2205 10.2205 10.2718 10.2718 10.2718 10.2718 10.3163 10.3163 10.3163 10.3163 11.3164 11.3164 11.3164 11.3164 11.5114 11.5115 11.5115 11.5115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14946 PWs) bands (ev): -1.3212 -1.3212 -0.7505 -0.7505 -0.5471 -0.5471 0.1723 0.1723 0.3115 0.3115 0.5509 0.5509 4.4101 4.4101 4.8804 4.8804 4.9317 4.9317 5.3867 5.3867 5.4797 5.4797 5.7417 5.7417 5.8238 5.8238 5.9376 5.9376 6.0701 6.0701 6.1829 6.1829 6.2714 6.2714 6.3707 6.3707 6.9677 6.9677 7.1305 7.1305 7.2036 7.2036 7.3029 7.3029 7.3872 7.3872 7.6492 7.6492 7.9908 7.9908 8.1319 8.1319 8.3105 8.3105 8.3368 8.3368 8.4053 8.4053 8.5294 8.5294 8.5945 8.5945 8.7055 8.7055 8.7434 8.7434 8.9193 8.9193 9.0453 9.0453 9.0646 9.0646 9.1491 9.1491 9.3137 9.3137 9.5553 9.5553 9.6818 9.6818 9.7707 9.7707 9.9325 9.9325 9.9620 9.9620 9.9972 9.9972 10.0380 10.0380 10.2067 10.2067 10.7292 10.7292 10.8324 10.8324 10.8777 10.8777 10.9178 10.9178 11.0280 11.0280 11.3080 11.3080 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 0.9357 0.9357 0.6249 0.6249 0.1112 0.1112 0.0062 0.0062 0.0000 0.0000 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 0.3652 ( 14926 PWs) bands (ev): -1.0771 -1.0771 -0.5593 -0.5593 -0.3903 -0.3903 0.1572 0.1572 0.2068 0.2068 0.2834 0.2834 4.3859 4.3859 4.6750 4.6750 4.7600 4.7600 4.8738 4.8738 5.4389 5.4389 5.7541 5.7541 5.9117 5.9117 6.0424 6.0424 6.2165 6.2165 6.2902 6.2902 6.4662 6.4662 6.6204 6.6204 6.7348 6.7348 6.9119 6.9119 7.1376 7.1376 7.2172 7.2172 7.4308 7.4308 7.5729 7.5729 7.6633 7.6633 8.1654 8.1654 8.4352 8.4352 8.4677 8.4677 8.5845 8.5845 8.7731 8.7731 8.8227 8.8227 8.9504 8.9504 8.9577 8.9577 9.1426 9.1426 9.1949 9.1949 9.2374 9.2374 9.3283 9.3283 9.3939 9.3939 9.4559 9.4559 9.5109 9.5109 9.6793 9.6793 9.7130 9.7130 9.8485 9.8485 9.9620 9.9620 9.9882 9.9882 10.1356 10.1356 10.4321 10.4321 10.6226 10.6226 10.6915 10.6915 10.9082 10.9082 11.0325 11.0325 11.1737 11.1742 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 0.9999 0.9999 0.6238 0.6238 0.1953 0.1953 0.0000 0.0000 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 0.3849-0.7305 ( 14936 PWs) bands (ev): -0.4488 -0.4488 -0.4484 -0.4484 -0.1199 -0.1199 -0.1174 -0.1174 -0.0338 -0.0338 -0.0317 -0.0317 4.5430 4.5430 4.5608 4.5608 4.6631 4.6631 4.6866 4.6866 5.3499 5.3499 5.3554 5.3554 6.0279 6.0279 6.0350 6.0350 6.2267 6.2267 6.2472 6.2472 6.4560 6.4560 6.5035 6.5035 6.8758 6.8758 6.9081 6.9081 7.1495 7.1495 7.1766 7.1766 7.2274 7.2274 7.2440 7.2440 8.1782 8.1782 8.1803 8.1803 8.7010 8.7010 8.7202 8.7202 8.7595 8.7595 8.7794 8.7794 8.8839 8.8839 8.8971 8.8971 9.0234 9.0234 9.0409 9.0409 9.1797 9.1797 9.1815 9.1815 9.2669 9.2669 9.2743 9.2743 9.5919 9.5919 9.5974 9.5974 9.9449 9.9449 9.9572 9.9572 10.0358 10.0358 10.0405 10.0405 10.2864 10.2864 10.3032 10.3032 10.6409 10.6409 10.6469 10.6469 10.7618 10.7618 10.7646 10.7646 11.0369 11.0370 11.0459 11.0460 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 0.8543 0.8543 0.7024 0.7024 0.0073 0.0073 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 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 ( 14964 PWs) bands (ev): -1.0112 -1.0112 -1.0087 -1.0087 -0.6564 -0.6564 0.0963 0.0963 0.4710 0.4710 0.4731 0.4731 4.7683 4.7683 4.9386 4.9386 4.9391 4.9391 5.1164 5.1164 5.1324 5.1324 5.7628 5.7628 5.8118 5.8118 5.9783 5.9783 6.0415 6.0415 6.3344 6.3344 6.5601 6.5601 6.7092 6.7092 6.8335 6.8335 6.8617 6.8617 7.0696 7.0696 7.1379 7.1379 7.6460 7.6460 7.7030 7.7030 7.7820 7.7820 8.2084 8.2084 8.2282 8.2282 8.5563 8.5563 8.6068 8.6068 8.6334 8.6334 8.6466 8.6466 8.6766 8.6766 8.6801 8.6801 8.7001 8.7001 8.9214 8.9214 8.9619 8.9619 8.9700 8.9700 9.4606 9.4606 9.4918 9.4918 9.4958 9.4958 9.5987 9.5987 9.9116 9.9116 10.0000 10.0000 10.0116 10.0116 10.4040 10.4040 10.4167 10.4167 10.6391 10.6391 10.7034 10.7034 11.0273 11.0274 11.0522 11.0522 11.1567 11.1567 11.2284 11.2285 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 0.9855 0.9855 0.0926 0.0926 0.0416 0.0416 0.0000 0.0000 0.0000 0.0000 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 0.3652 ( 14928 PWs) bands (ev): -0.7900 -0.7900 -0.7877 -0.7877 -0.4914 -0.4914 0.0749 0.0749 0.2903 0.2903 0.2919 0.2919 4.4098 4.4098 4.6699 4.6699 4.6902 4.6902 5.0551 5.0551 5.0887 5.0887 5.3988 5.3988 6.1237 6.1237 6.2328 6.2328 6.3761 6.3761 6.4168 6.4168 6.6338 6.6338 6.6620 6.6620 6.8470 6.8470 7.0562 7.0562 7.0813 7.0813 7.2468 7.2468 7.2836 7.2836 7.3090 7.3090 7.9429 7.9429 8.2441 8.2441 8.2560 8.2560 8.4852 8.4852 8.6986 8.6986 8.7097 8.7097 8.7349 8.7349 8.9433 8.9433 8.9639 8.9639 9.0331 9.0331 9.0580 9.0580 9.2910 9.2910 9.3355 9.3355 9.4782 9.4782 9.4958 9.4958 9.5716 9.5716 9.6994 9.6994 9.7372 9.7372 9.9444 9.9444 9.9475 9.9475 10.1067 10.1067 10.1235 10.1235 10.3931 10.3931 10.4051 10.4051 10.5221 10.5221 10.5661 10.5661 10.8867 10.8867 11.2632 11.2646 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 0.8582 0.8582 0.8280 0.8280 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7305 ( 14922 PWs) bands (ev): -0.2390 -0.2390 -0.2390 -0.2390 -0.2372 -0.2372 -0.2372 -0.2372 -0.1375 -0.1375 -0.1375 -0.1375 4.5278 4.5278 4.5278 4.5278 4.8113 4.8113 4.8113 4.8113 4.8532 4.8532 4.8532 4.8532 6.3397 6.3397 6.3397 6.3397 6.3447 6.3447 6.3447 6.3447 6.5839 6.5839 6.5839 6.5839 7.1084 7.1084 7.1084 7.1084 7.1441 7.1441 7.1441 7.1441 7.2169 7.2169 7.2169 7.2169 8.2502 8.2502 8.2502 8.2502 8.6885 8.6885 8.6885 8.6885 8.7013 8.7013 8.7013 8.7013 8.9714 8.9714 8.9714 8.9714 8.9754 8.9754 8.9754 8.9754 9.0659 9.0659 9.0659 9.0659 9.2714 9.2714 9.2714 9.2714 9.8200 9.8200 9.8200 9.8200 9.8573 9.8573 9.8573 9.8573 10.1577 10.1577 10.1577 10.1577 10.1718 10.1718 10.1718 10.1718 10.3715 10.3715 10.3715 10.3715 10.8774 10.8774 10.8774 10.8775 10.8858 10.8861 10.8866 10.8868 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.9689 ev ! total energy = -340.51993894 Ry Harris-Foulkes estimate = -340.51993894 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 52.69161708 Ry hartree contribution = 39.61590063 Ry xc contribution = -201.28428136 Ry ewald contribution = -231.54126113 Ry smearing contrib. (-TS) = -0.00191416 Ry convergence has been achieved in 40 iterations Writing output data file Zr5FeSb3.save init_run : 4.25s CPU 4.37s WALL ( 1 calls) electrons : 214.09s CPU 216.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.85s CPU 3.90s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 177.92s CPU 179.51s WALL ( 40 calls) sum_band : 30.35s CPU 30.66s WALL ( 40 calls) v_of_rho : 0.26s CPU 0.28s WALL ( 41 calls) v_h : 0.02s CPU 0.03s WALL ( 41 calls) v_xc : 0.24s CPU 0.25s WALL ( 41 calls) newd : 5.13s CPU 5.15s WALL ( 41 calls) mix_rho : 0.30s CPU 0.31s WALL ( 40 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.55s WALL ( 729 calls) cegterg : 170.09s CPU 171.51s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.44s CPU 3.45s WALL ( 360 calls) addusdens : 2.54s CPU 2.54s WALL ( 40 calls) Called by *egterg: h_psi : 114.41s CPU 115.80s WALL ( 1344 calls) s_psi : 10.55s CPU 10.51s WALL ( 1344 calls) g_psi : 0.18s CPU 0.14s WALL ( 975 calls) cdiaghg : 32.07s CPU 32.26s WALL ( 1335 calls) cegterg:over : 5.87s CPU 5.89s WALL ( 975 calls) cegterg:upda : 4.05s CPU 4.01s WALL ( 975 calls) cegterg:last : 2.04s CPU 2.02s WALL ( 379 calls) cdiaghg:chol : 1.28s CPU 1.32s WALL ( 1335 calls) cdiaghg:inve : 0.93s CPU 0.93s WALL ( 1335 calls) cdiaghg:para : 2.19s CPU 2.14s WALL ( 2670 calls) Called by h_psi: h_psi:vloc : 94.28s CPU 95.50s WALL ( 1344 calls) h_psi:vnl : 19.83s CPU 20.03s WALL ( 1344 calls) add_vuspsi : 10.07s CPU 10.13s WALL ( 1344 calls) General routines calbec : 13.74s CPU 13.88s WALL ( 1704 calls) fft : 0.71s CPU 0.73s WALL ( 1255 calls) ffts : 0.15s CPU 0.17s WALL ( 324 calls) fftw : 109.70s CPU 111.08s WALL ( 443724 calls) interpolate : 0.34s CPU 0.37s WALL ( 324 calls) Parallel routines fft_scatter : 64.58s CPU 65.33s WALL ( 445303 calls) PWSCF : 3m43.28s CPU 3m46.79s WALL This run was terminated on: 20:55: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=