Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:17 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 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 75 46 12 3109 1480 212 Max 76 47 13 3114 1497 215 Sum 5437 3319 913 223981 107131 15385 bravais-lattice index = 14 lattice parameter (alat) = 15.5335 a.u. unit-cell volume = 2242.9475 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.533548 celldm(2)= 1.000000 celldm(3)= 0.690998 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 0.690998 ) 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 1.447183 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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 ) ( 0.3454988 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2894366), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5788732), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2894366), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5788732), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2894366), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5788732), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2894366), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5788732), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 223981 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 107131 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 378, 80) NL pseudopotentials 1.13 Mb ( 189, 392) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3114) G-vector shells 0.01 Mb ( 1544) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 378, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.96 Mb ( 392, 2, 80) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 65.96469, renormalised to 66.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 62.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.0 secs total energy = -152.54559686 Ry Harris-Foulkes estimate = -154.09667140 Ry estimated scf accuracy < 2.00237171 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 5.0 total cpu time spent up to now is 18.4 secs total energy = -151.96423949 Ry Harris-Foulkes estimate = -155.50527434 Ry estimated scf accuracy < 10.46180070 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 4.4 total cpu time spent up to now is 25.1 secs total energy = -153.30418912 Ry Harris-Foulkes estimate = -154.28105960 Ry estimated scf accuracy < 4.78880316 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 2.8 total cpu time spent up to now is 29.1 secs total energy = -153.57251640 Ry Harris-Foulkes estimate = -153.63227529 Ry estimated scf accuracy < 0.30695746 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 5.3 total cpu time spent up to now is 36.0 secs total energy = -153.69023030 Ry Harris-Foulkes estimate = -153.72398124 Ry estimated scf accuracy < 0.15680792 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 1.9 total cpu time spent up to now is 39.7 secs total energy = -153.70172550 Ry Harris-Foulkes estimate = -153.70485630 Ry estimated scf accuracy < 0.00877477 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.33E-05, avg # of iterations = 10.7 total cpu time spent up to now is 48.7 secs total energy = -153.70957586 Ry Harris-Foulkes estimate = -153.71388918 Ry estimated scf accuracy < 0.03097187 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 3.2 total cpu time spent up to now is 52.7 secs total energy = -153.71006238 Ry Harris-Foulkes estimate = -153.71064746 Ry estimated scf accuracy < 0.00613846 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 56.3 secs total energy = -153.70952029 Ry Harris-Foulkes estimate = -153.71026148 Ry estimated scf accuracy < 0.00347764 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-06, avg # of iterations = 6.4 total cpu time spent up to now is 62.5 secs total energy = -153.71061061 Ry Harris-Foulkes estimate = -153.71067771 Ry estimated scf accuracy < 0.00137050 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.08E-06, avg # of iterations = 5.9 total cpu time spent up to now is 67.5 secs total energy = -153.71060707 Ry Harris-Foulkes estimate = -153.71069433 Ry estimated scf accuracy < 0.00128393 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 1.2 total cpu time spent up to now is 71.1 secs total energy = -153.71049728 Ry Harris-Foulkes estimate = -153.71063331 Ry estimated scf accuracy < 0.00080234 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 2.0 total cpu time spent up to now is 74.9 secs total energy = -153.71053921 Ry Harris-Foulkes estimate = -153.71054846 Ry estimated scf accuracy < 0.00009412 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 5.4 total cpu time spent up to now is 81.1 secs total energy = -153.71058411 Ry Harris-Foulkes estimate = -153.71058505 Ry estimated scf accuracy < 0.00000580 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-09, avg # of iterations = 4.8 total cpu time spent up to now is 87.8 secs total energy = -153.71058794 Ry Harris-Foulkes estimate = -153.71058776 Ry estimated scf accuracy < 0.00000147 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 3.4 total cpu time spent up to now is 92.0 secs total energy = -153.71058780 Ry Harris-Foulkes estimate = -153.71058809 Ry estimated scf accuracy < 0.00000345 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 95.6 secs total energy = -153.71058764 Ry Harris-Foulkes estimate = -153.71058785 Ry estimated scf accuracy < 0.00000196 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 1.0 total cpu time spent up to now is 99.1 secs total energy = -153.71058758 Ry Harris-Foulkes estimate = -153.71058768 Ry estimated scf accuracy < 0.00000080 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.5 total cpu time spent up to now is 103.0 secs total energy = -153.71058754 Ry Harris-Foulkes estimate = -153.71058762 Ry estimated scf accuracy < 0.00000028 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 5.8 total cpu time spent up to now is 109.7 secs total energy = -153.71058763 Ry Harris-Foulkes estimate = -153.71058772 Ry estimated scf accuracy < 0.00000038 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 2.9 total cpu time spent up to now is 113.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13387 PWs) bands (ev): -2.2890 -2.2890 -1.0509 -1.0509 0.9495 0.9495 2.5183 2.5183 2.5362 2.5362 3.2563 3.2563 3.2682 3.2682 3.4825 3.4825 4.2798 4.2798 4.7632 4.7632 4.8322 4.8322 4.8353 4.8353 5.1241 5.1241 5.5707 5.5707 5.5811 5.5811 5.8634 5.8634 5.8937 5.8937 6.0883 6.0883 6.3325 6.3325 6.3594 6.3594 6.5346 6.5346 6.5497 6.5497 7.0036 7.0036 7.0055 7.0055 7.1621 7.1621 7.1626 7.1626 7.1739 7.1739 7.4413 7.4413 7.5130 7.5130 7.6037 7.6037 7.6093 7.6093 7.8080 7.8080 7.8961 7.8961 7.9620 7.9620 7.9780 7.9780 8.2435 8.2435 8.2590 8.2590 8.4813 8.4813 9.2796 9.2796 9.3759 9.3759 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 0.9999 0.9999 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 0.2894 ( 13392 PWs) bands (ev): -2.1853 -2.1853 -1.1936 -1.1936 1.1062 1.1062 2.6358 2.6358 2.6544 2.6544 3.0976 3.0976 3.3880 3.3880 3.3986 3.3986 4.4557 4.4557 4.4709 4.4709 4.5431 4.5431 4.6500 4.6500 5.3648 5.3648 5.3718 5.3718 5.8397 5.8397 5.9792 5.9792 6.0101 6.0101 6.2488 6.2488 6.4809 6.4809 6.4983 6.4983 6.7811 6.7811 6.7925 6.7925 6.9811 6.9811 7.0760 7.0760 7.0868 7.0868 7.1032 7.1032 7.2565 7.2565 7.2805 7.2805 7.5050 7.5050 7.5281 7.5281 7.5305 7.5305 7.6963 7.6963 7.7056 7.7056 8.0529 8.0529 8.1119 8.1119 8.4108 8.4108 8.4191 8.4191 8.7496 8.7496 9.4155 9.4155 9.4982 9.4982 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 0.9770 0.9770 0.3568 0.3568 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 0.5789 ( 13416 PWs) bands (ev): -1.9049 -1.9049 -1.5318 -1.5318 1.5634 1.5634 2.2775 2.2775 2.9738 2.9738 2.9925 2.9925 3.4182 3.4182 3.4265 3.4265 4.2488 4.2488 4.2553 4.2553 4.8086 4.8086 4.8087 4.8087 5.2139 5.2139 5.2396 5.2396 6.0046 6.0046 6.1152 6.1152 6.1966 6.1966 6.2297 6.2297 6.3983 6.3983 6.4245 6.4245 6.6347 6.6347 6.9457 6.9457 7.1982 7.1982 7.2050 7.2050 7.2715 7.2715 7.2771 7.2771 7.4174 7.4174 7.4304 7.4304 7.4457 7.4457 7.4537 7.4537 7.7743 7.7743 7.7755 7.7755 7.9460 7.9460 8.1710 8.1710 8.2430 8.2430 8.2441 8.2441 8.8543 8.8544 9.1410 9.1410 9.6918 9.6918 9.7500 9.7501 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 0.0072 0.0072 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 0.2887-0.0000 ( 13382 PWs) bands (ev): -2.2668 -2.2668 -1.0499 -1.0499 1.0055 1.0055 2.1234 2.1234 2.3721 2.3721 3.3755 3.3755 3.3855 3.3855 3.5708 3.5708 4.5431 4.5431 4.6104 4.6104 4.9172 4.9172 5.0225 5.0225 5.1776 5.1776 5.5651 5.5651 5.5779 5.5779 5.6255 5.6255 5.9771 5.9771 6.0816 6.0816 6.1630 6.1630 6.2957 6.2957 6.5104 6.5104 6.8586 6.8586 6.9938 6.9938 7.0125 7.0125 7.0836 7.0836 7.1031 7.1031 7.2846 7.2846 7.4669 7.4669 7.6189 7.6189 7.6812 7.6812 7.7206 7.7206 7.7815 7.7815 7.8673 7.8673 8.1102 8.1102 8.1568 8.1568 8.2563 8.2564 8.3465 8.3465 8.3851 8.3851 9.1366 9.1366 9.3367 9.3367 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 0.3855 0.3855 0.0201 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2894 ( 13393 PWs) bands (ev): -2.1675 -2.1675 -1.1946 -1.1946 1.1780 1.1780 2.2705 2.2705 2.5098 2.5098 3.2066 3.2066 3.4308 3.4308 3.5269 3.5269 4.3296 4.3296 4.5290 4.5290 4.6728 4.6728 4.9095 4.9095 5.3508 5.3508 5.4124 5.4124 5.7380 5.7380 5.7628 5.7628 6.1953 6.1953 6.2390 6.2390 6.3872 6.3872 6.4457 6.4457 6.5252 6.5252 6.9602 6.9602 7.0332 7.0332 7.0533 7.0533 7.1304 7.1304 7.1597 7.1597 7.4238 7.4238 7.4445 7.4445 7.5214 7.5214 7.5681 7.5681 7.6228 7.6228 7.7166 7.7166 7.9239 7.9239 7.9597 7.9597 8.0924 8.0924 8.4748 8.4748 8.5223 8.5223 8.6310 8.6310 9.3974 9.3974 9.4700 9.4700 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 0.6989 0.6989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5789 ( 13405 PWs) bands (ev): -1.8970 -1.8970 -1.5319 -1.5319 1.6716 1.6716 2.4077 2.4077 2.6833 2.6833 2.8954 2.8954 3.2617 3.2617 3.3117 3.3117 4.3056 4.3056 4.4656 4.4656 4.8052 4.8052 4.8296 4.8296 5.1916 5.1916 5.6082 5.6082 5.9779 5.9779 6.0182 6.0182 6.1216 6.1216 6.2586 6.2586 6.3968 6.3968 6.4771 6.4771 6.6699 6.6699 6.8734 6.8734 6.9522 6.9522 7.0454 7.0454 7.1803 7.1803 7.2205 7.2205 7.4819 7.4819 7.5525 7.5525 7.5645 7.5645 7.7105 7.7105 7.8754 7.8754 7.9235 7.9235 7.9680 7.9680 8.1906 8.1906 8.3663 8.3663 8.4691 8.4691 8.9377 8.9377 9.0693 9.0693 9.5141 9.5141 9.5644 9.5645 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 0.0017 0.0017 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 = 0.0000-0.5774 0.0000 ( 13372 PWs) bands (ev): -2.2443 -2.2443 -1.0489 -1.0489 1.1136 1.1136 1.7589 1.7589 2.2578 2.2578 3.3808 3.3808 3.4540 3.4540 3.8034 3.8034 4.3553 4.3553 4.8023 4.8023 4.8979 4.8979 5.2761 5.2761 5.3375 5.3375 5.5636 5.5636 5.6082 5.6082 5.6381 5.6381 5.6597 5.6597 6.0367 6.0367 6.2502 6.2502 6.4260 6.4260 6.5181 6.5181 6.5905 6.5905 6.8024 6.8024 7.1383 7.1383 7.1629 7.1629 7.1962 7.1962 7.4386 7.4386 7.6065 7.6065 7.6215 7.6215 7.6217 7.6217 7.6554 7.6554 7.6662 7.6662 7.8120 7.8120 8.0408 8.0408 8.4958 8.4958 8.5055 8.5055 8.5602 8.5602 8.6214 8.6214 8.9243 8.9243 9.4166 9.4167 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 0.9904 0.9904 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 = 0.0000-0.5774 0.2894 ( 13376 PWs) bands (ev): -2.1495 -2.1495 -1.1956 -1.1956 1.3118 1.3118 1.9063 1.9063 2.4087 2.4087 3.3148 3.3148 3.4212 3.4212 3.7186 3.7186 4.0432 4.0432 4.7602 4.7602 4.8705 4.8705 4.8989 4.8989 5.3584 5.3584 5.5706 5.5706 5.6158 5.6158 5.7206 5.7206 6.1358 6.1358 6.1760 6.1760 6.4253 6.4253 6.5124 6.5124 6.5680 6.5680 6.7110 6.7110 6.9843 6.9843 7.0432 7.0432 7.0531 7.0531 7.1724 7.1724 7.4317 7.4317 7.5252 7.5252 7.6725 7.6725 7.7377 7.7377 7.8014 7.8014 7.8463 7.8463 7.8814 7.8814 8.0224 8.0224 8.1529 8.1529 8.5316 8.5316 8.6639 8.6639 8.9677 8.9677 8.9873 8.9873 9.3314 9.3314 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 0.9975 0.9975 0.0266 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5789 ( 13400 PWs) bands (ev): -1.8892 -1.8892 -1.5320 -1.5320 1.8781 1.8781 2.3130 2.3130 2.7134 2.7134 2.7330 2.7330 2.9904 2.9904 3.2227 3.2227 4.3577 4.3577 4.6332 4.6332 4.9430 4.9430 4.9865 4.9865 5.1112 5.1112 5.6573 5.6573 5.9446 5.9446 6.0164 6.0164 6.1124 6.1124 6.2638 6.2638 6.4030 6.4030 6.4513 6.4513 6.7651 6.7651 6.8126 6.8126 6.8294 6.8294 6.8655 6.8655 7.1017 7.1017 7.1565 7.1565 7.4788 7.4788 7.5523 7.5523 7.6579 7.6579 7.8673 7.8673 8.0722 8.0722 8.1721 8.1721 8.2096 8.2096 8.2183 8.2183 8.6331 8.6331 8.6994 8.6994 8.9948 8.9948 9.1164 9.1164 9.1502 9.1502 9.3605 9.3618 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 0.9110 0.9110 0.0066 0.0066 0.0004 0.0004 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 k = 0.2500 0.4330-0.0000 ( 13359 PWs) bands (ev): -2.2445 -2.2445 -1.0489 -1.0489 1.1552 1.1552 1.6454 1.6454 2.3416 2.3416 3.2719 3.2719 3.7014 3.7014 3.7386 3.7386 4.2507 4.2507 4.6847 4.6847 4.9379 4.9379 5.2861 5.2861 5.5135 5.5135 5.5292 5.5292 5.5739 5.5739 5.6078 5.6078 5.6952 5.6952 6.2066 6.2066 6.2445 6.2445 6.3885 6.3885 6.4445 6.4445 6.4461 6.4461 6.7805 6.7805 7.0782 7.0782 7.1410 7.1410 7.3750 7.3750 7.4437 7.4437 7.4932 7.4932 7.5838 7.5838 7.6590 7.6590 7.6892 7.6892 7.7309 7.7309 7.8275 7.8275 8.0203 8.0203 8.4225 8.4225 8.4958 8.4958 8.6247 8.6247 8.6584 8.6584 9.1835 9.1835 9.2445 9.2445 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 0.9979 0.9979 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 = 0.2500 0.4330 0.2894 ( 13393 PWs) bands (ev): -2.1497 -2.1497 -1.1955 -1.1955 1.3441 1.3441 1.8227 1.8227 2.4674 2.4674 3.2186 3.2186 3.6012 3.6012 3.6519 3.6519 4.1898 4.1898 4.3998 4.3998 4.7586 4.7586 5.2903 5.2903 5.3212 5.3212 5.5357 5.5357 5.6094 5.6094 5.7304 5.7304 6.2071 6.2071 6.3114 6.3114 6.3550 6.3550 6.4540 6.4540 6.5047 6.5047 6.6089 6.6089 6.8610 6.8610 6.9725 6.9725 7.1164 7.1164 7.3704 7.3704 7.4538 7.4538 7.4847 7.4847 7.5924 7.5924 7.7382 7.7382 7.7627 7.7627 7.9283 7.9283 8.0098 8.0098 8.1288 8.1288 8.1882 8.1882 8.4129 8.4129 8.4658 8.4658 8.9420 8.9420 9.1223 9.1223 9.4245 9.4245 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 0.9990 0.9990 0.1383 0.1383 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5789 ( 13392 PWs) bands (ev): -1.8892 -1.8892 -1.5320 -1.5320 1.8806 1.8806 2.3236 2.3236 2.6392 2.6392 2.8091 2.8091 3.0512 3.0512 3.1100 3.1100 4.4750 4.4750 4.7452 4.7452 4.7891 4.7891 4.9302 4.9302 5.1132 5.1132 5.6788 5.6788 5.9412 5.9412 5.9653 5.9653 6.1040 6.1040 6.2771 6.2771 6.3614 6.3614 6.5511 6.5511 6.6240 6.6240 6.7059 6.7059 6.9239 6.9239 6.9946 6.9946 7.1558 7.1558 7.1749 7.1749 7.4966 7.4966 7.5143 7.5143 7.7332 7.7332 7.8648 7.8648 8.1129 8.1129 8.1695 8.1695 8.1923 8.1923 8.3209 8.3209 8.3664 8.3664 8.7388 8.7388 8.7758 8.7758 8.8027 8.8027 9.2394 9.2394 9.4937 9.4938 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 0.3400 0.3400 0.0080 0.0080 0.0015 0.0015 0.0000 0.0000 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 8.1039 ev ! total energy = -153.71058767 Ry Harris-Foulkes estimate = -153.71058767 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 60.05818098 Ry hartree contribution = 10.72655619 Ry xc contribution = -89.60086536 Ry ewald contribution = -134.89370073 Ry smearing contrib. (-TS) = -0.00075875 Ry convergence has been achieved in 21 iterations Writing output data file Zr5Al3C.save init_run : 4.33s CPU 4.54s WALL ( 1 calls) electrons : 105.48s CPU 106.72s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 3.97s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 89.17s CPU 90.18s WALL ( 21 calls) sum_band : 13.78s CPU 13.94s WALL ( 21 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 22 calls) v_h : 0.02s CPU 0.01s WALL ( 22 calls) v_xc : 0.15s CPU 0.15s WALL ( 22 calls) newd : 2.18s CPU 2.22s WALL ( 22 calls) mix_rho : 0.15s CPU 0.15s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.35s WALL ( 516 calls) cegterg : 85.08s CPU 85.83s WALL ( 252 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.85s WALL ( 252 calls) addusdens : 1.09s CPU 1.09s WALL ( 21 calls) Called by *egterg: h_psi : 57.40s CPU 58.26s WALL ( 1210 calls) s_psi : 4.54s CPU 4.57s WALL ( 1210 calls) g_psi : 0.08s CPU 0.08s WALL ( 946 calls) cdiaghg : 18.34s CPU 18.39s WALL ( 1198 calls) cegterg:over : 3.03s CPU 3.01s WALL ( 946 calls) cegterg:upda : 2.19s CPU 2.25s WALL ( 946 calls) cegterg:last : 0.85s CPU 0.83s WALL ( 264 calls) cdiaghg:chol : 0.84s CPU 0.84s WALL ( 1198 calls) cdiaghg:inve : 0.48s CPU 0.56s WALL ( 1198 calls) cdiaghg:para : 1.16s CPU 1.08s WALL ( 2396 calls) Called by h_psi: h_psi:vloc : 46.69s CPU 47.36s WALL ( 1210 calls) h_psi:vnl : 10.61s CPU 10.76s WALL ( 1210 calls) add_vuspsi : 5.45s CPU 5.51s WALL ( 1210 calls) General routines calbec : 6.96s CPU 7.07s WALL ( 1462 calls) fft : 0.34s CPU 0.39s WALL ( 666 calls) ffts : 0.08s CPU 0.07s WALL ( 172 calls) fftw : 52.72s CPU 53.37s WALL ( 267420 calls) interpolate : 0.17s CPU 0.17s WALL ( 172 calls) Parallel routines fft_scatter : 31.00s CPU 31.45s WALL ( 268258 calls) PWSCF : 1m53.56s CPU 1m57.16s WALL This run was terminated on: 5:50:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=