Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:41:59 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 43 43 11 1383 1383 197 Max 44 44 13 1390 1390 202 Sum 3115 3115 859 99725 99725 14383 bravais-lattice index = 14 lattice parameter (alat) = 15.1046 a.u. unit-cell volume = 2089.7872 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 15.104580 celldm(2)= 1.000000 celldm(3)= 0.700238 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 0.700238 ) 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 1.428086 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 ) ( 0.3501189 ) 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 0.2856173), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5712346), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2856173), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5712346), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2856173), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5712346), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2856173), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5712346), 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: 99725 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 352, 76) NL pseudopotentials 0.66 Mb ( 176, 244) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1385) G-vector shells 0.01 Mb ( 692) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 352, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.57 Mb ( 244, 2, 76) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 63.97415, renormalised to 64.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 24.5 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 8.5 secs total energy = -169.09846437 Ry Harris-Foulkes estimate = -169.79416525 Ry estimated scf accuracy < 0.89362908 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 7.3 total cpu time spent up to now is 16.0 secs total energy = -168.05827254 Ry Harris-Foulkes estimate = -171.79794532 Ry estimated scf accuracy < 17.01183458 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-03, avg # of iterations = 8.1 total cpu time spent up to now is 23.1 secs total energy = -169.62085880 Ry Harris-Foulkes estimate = -169.65164384 Ry estimated scf accuracy < 0.05764244 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-05, avg # of iterations = 8.4 total cpu time spent up to now is 30.7 secs total energy = -169.67022513 Ry Harris-Foulkes estimate = -169.68452490 Ry estimated scf accuracy < 0.06306436 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-05, avg # of iterations = 1.1 total cpu time spent up to now is 33.6 secs total energy = -169.66880014 Ry Harris-Foulkes estimate = -169.67325867 Ry estimated scf accuracy < 0.02362466 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-05, avg # of iterations = 3.4 total cpu time spent up to now is 37.2 secs total energy = -169.67031426 Ry Harris-Foulkes estimate = -169.67115020 Ry estimated scf accuracy < 0.00430543 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-06, avg # of iterations = 6.8 total cpu time spent up to now is 43.7 secs total energy = -169.67231792 Ry Harris-Foulkes estimate = -169.67273616 Ry estimated scf accuracy < 0.00129448 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.02E-06, avg # of iterations = 5.9 total cpu time spent up to now is 48.2 secs total energy = -169.67242821 Ry Harris-Foulkes estimate = -169.67247865 Ry estimated scf accuracy < 0.00009866 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 5.4 total cpu time spent up to now is 54.6 secs total energy = -169.67250846 Ry Harris-Foulkes estimate = -169.67257980 Ry estimated scf accuracy < 0.00031129 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 3.3 total cpu time spent up to now is 58.4 secs total energy = -169.67251443 Ry Harris-Foulkes estimate = -169.67252810 Ry estimated scf accuracy < 0.00003863 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 4.3 total cpu time spent up to now is 63.8 secs total energy = -169.67252832 Ry Harris-Foulkes estimate = -169.67253245 Ry estimated scf accuracy < 0.00002243 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 66.6 secs total energy = -169.67252778 Ry Harris-Foulkes estimate = -169.67252939 Ry estimated scf accuracy < 0.00000676 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 4.1 total cpu time spent up to now is 71.1 secs total energy = -169.67252956 Ry Harris-Foulkes estimate = -169.67252967 Ry estimated scf accuracy < 0.00000050 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-10, avg # of iterations = 4.4 total cpu time spent up to now is 76.3 secs total energy = -169.67252972 Ry Harris-Foulkes estimate = -169.67252976 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 2.9 total cpu time spent up to now is 79.7 secs total energy = -169.67252972 Ry Harris-Foulkes estimate = -169.67252974 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 4.9 total cpu time spent up to now is 85.6 secs total energy = -169.67252974 Ry Harris-Foulkes estimate = -169.67252976 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 1.0 total cpu time spent up to now is 88.4 secs total energy = -169.67252974 Ry Harris-Foulkes estimate = -169.67252975 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 3.9 total cpu time spent up to now is 93.4 secs total energy = -169.67252975 Ry Harris-Foulkes estimate = -169.67252975 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 1.0 total cpu time spent up to now is 96.3 secs total energy = -169.67252975 Ry Harris-Foulkes estimate = -169.67252975 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-11, avg # of iterations = 2.5 total cpu time spent up to now is 99.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12431 PWs) bands (ev): -1.2404 -1.2404 0.1768 0.1768 0.1835 0.1835 1.0228 1.0228 1.0263 1.0263 1.2957 1.2957 4.3949 4.3949 4.8814 4.8814 5.3032 5.3032 5.3193 5.3193 5.6886 5.6886 5.7138 5.7138 5.7384 5.7384 6.0732 6.0732 6.1079 6.1079 6.5315 6.5315 6.5952 6.5952 7.3694 7.3694 7.5437 7.5437 7.5518 7.5518 7.5635 7.5635 7.6239 7.6239 7.7078 7.7078 7.8064 7.8064 7.8321 7.8321 7.8609 7.8609 7.8672 7.8672 8.0355 8.0355 8.3814 8.3814 8.4539 8.4539 8.4629 8.4629 8.5436 8.5436 9.5568 9.5568 9.6476 9.6476 9.6611 9.6611 9.6666 9.6666 9.7162 9.7162 9.8727 9.8727 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 0.0000 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 0.2856 ( 12450 PWs) bands (ev): -1.0528 -1.0528 0.2819 0.2819 0.2883 0.2883 0.9511 0.9511 0.9987 0.9987 1.0014 1.0014 4.6478 4.6478 4.9846 4.9846 4.9954 4.9954 5.2183 5.2183 5.6682 5.6682 5.6821 5.6821 5.9020 5.9020 6.5072 6.5072 6.5072 6.5072 6.5963 6.5963 6.6651 6.6651 7.1215 7.1215 7.2702 7.2702 7.3397 7.3397 7.3405 7.3405 7.4461 7.4461 7.5130 7.5130 7.6141 7.6141 7.8912 7.8912 7.9211 7.9211 7.9376 7.9376 8.1334 8.1334 8.4928 8.4928 8.5009 8.5009 8.8690 8.8690 8.9545 8.9545 9.2261 9.2261 9.6778 9.6778 9.6836 9.6836 9.7017 9.7017 9.7338 9.7338 9.7493 9.7493 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 0.8991 0.8991 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 0.5712 ( 12426 PWs) bands (ev): -0.5290 -0.5290 0.2130 0.2130 0.5531 0.5531 0.5577 0.5577 0.8488 0.8488 0.8495 0.8495 4.9037 4.9037 4.9226 4.9226 5.2979 5.2979 5.3227 5.3227 5.3231 5.3231 5.9798 5.9798 6.1846 6.1846 6.4199 6.4199 6.6956 6.6956 6.7473 6.7473 6.7833 6.7833 6.8014 6.8014 6.8567 6.8567 7.1328 7.1328 7.2765 7.2765 7.2817 7.2817 7.3840 7.3840 7.4139 7.4139 7.8825 7.8825 8.0361 8.0361 8.1059 8.1059 8.1400 8.1400 8.3548 8.3548 8.3849 8.3849 9.5663 9.5663 9.5780 9.5780 9.5838 9.5838 9.7087 9.7087 9.7149 9.7149 9.7508 9.7508 9.7604 9.7604 9.9631 9.9631 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 0.0000 0.0000 0.0000 0.0000 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 ( 12459 PWs) bands (ev): -1.0617 -1.0617 -0.0274 -0.0274 0.0968 0.0968 0.9073 0.9073 1.0564 1.0564 1.3733 1.3733 4.4755 4.4755 4.9544 4.9544 5.0874 5.0874 5.4009 5.4009 5.7624 5.7624 5.8481 5.8481 5.9483 5.9483 6.1238 6.1238 6.1804 6.1804 6.5536 6.5536 6.6155 6.6155 6.8920 6.8920 7.3885 7.3885 7.4688 7.4688 7.5751 7.5751 7.6305 7.6305 7.6939 7.6939 7.8736 7.8736 7.9065 7.9065 8.0124 8.0124 8.0891 8.0891 8.1135 8.1135 8.1718 8.1718 8.2612 8.2612 8.4900 8.4900 8.5995 8.5995 9.3678 9.3678 9.5868 9.5868 9.7024 9.7024 9.7939 9.7939 9.8341 9.8341 10.2181 10.2181 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 0.0003 0.0003 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 0.2856 ( 12467 PWs) bands (ev): -0.8803 -0.8803 0.0959 0.0959 0.1959 0.1959 0.8927 0.8927 0.9731 0.9731 1.0983 1.0983 4.6214 4.6214 4.8834 4.8834 4.9510 4.9510 5.1341 5.1341 5.8270 5.8270 5.9584 5.9584 6.2305 6.2305 6.2548 6.2548 6.3002 6.3002 6.6861 6.6861 6.8806 6.8806 6.9325 6.9325 7.2548 7.2548 7.3157 7.3157 7.3535 7.3535 7.4113 7.4113 7.5400 7.5400 7.7220 7.7220 7.9342 7.9342 7.9930 7.9930 8.0706 8.0706 8.1233 8.1233 8.5672 8.5672 8.6137 8.6137 8.8346 8.8346 8.8532 8.8532 9.3794 9.3794 9.4409 9.4409 9.6179 9.6179 9.7320 9.7320 9.7890 9.7890 10.1027 10.1027 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 0.0001 0.0001 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 0.5712 ( 12482 PWs) bands (ev): -0.3769 -0.3769 0.2830 0.2830 0.4184 0.4184 0.5329 0.5329 0.7660 0.7660 0.7983 0.7983 4.7475 4.7475 4.7940 4.7940 4.9530 4.9530 5.1805 5.1805 5.8130 5.8130 6.0622 6.0622 6.2195 6.2195 6.4491 6.4491 6.5495 6.5495 6.5732 6.5732 6.8429 6.8429 6.8604 6.8604 7.0255 7.0255 7.2943 7.2943 7.3892 7.3892 7.4855 7.4855 7.5207 7.5207 7.5892 7.5892 7.9373 7.9373 8.0601 8.0601 8.2183 8.2183 8.2933 8.2933 8.4883 8.4883 8.5848 8.5848 9.3519 9.3519 9.5180 9.5180 9.5914 9.5914 9.6216 9.6217 9.7649 9.7649 9.8228 9.8228 9.8957 9.8957 9.9526 9.9526 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12450 PWs) bands (ev): -0.7059 -0.7059 -0.4218 -0.4218 0.0270 0.0270 0.8053 0.8053 1.0614 1.0614 1.4680 1.4680 4.4977 4.4977 5.0988 5.0988 5.4006 5.4006 5.4017 5.4017 5.4371 5.4371 5.7367 5.7367 5.9279 5.9279 6.1741 6.1741 6.4572 6.4572 6.7538 6.7538 6.8301 6.8301 6.8645 6.8645 6.9298 6.9298 7.1707 7.1707 7.5612 7.5612 7.6516 7.6516 7.6832 7.6832 7.8296 7.8296 7.8336 7.8336 7.9087 7.9087 7.9910 7.9910 8.3409 8.3409 8.3789 8.3789 8.4593 8.4593 8.5243 8.5243 8.8371 8.8371 9.0184 9.0184 9.3482 9.3482 9.8761 9.8761 9.8850 9.8850 9.9512 9.9512 10.0108 10.0108 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2856 ( 12476 PWs) bands (ev): -0.5350 -0.5350 -0.2768 -0.2768 0.1253 0.1253 0.7986 0.7986 0.9647 0.9647 1.2120 1.2120 4.5104 4.5104 4.8702 4.8702 5.1370 5.1370 5.1552 5.1552 5.6418 5.6418 5.8075 5.8075 6.1408 6.1408 6.5299 6.5299 6.5750 6.5750 6.9218 6.9218 6.9344 6.9344 6.9457 6.9457 7.0327 7.0327 7.2181 7.2181 7.2892 7.2892 7.3166 7.3166 7.6941 7.6941 7.7556 7.7556 7.9739 7.9739 8.0274 8.0274 8.0605 8.0605 8.5154 8.5154 8.5661 8.5661 8.7827 8.7827 8.8047 8.8047 8.8591 8.8591 9.1864 9.1864 9.3274 9.3274 9.5662 9.5662 9.8023 9.8023 9.8743 9.8743 9.9938 9.9938 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 0.9940 0.9940 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5712 ( 12502 PWs) bands (ev): -0.0598 -0.0598 0.1017 0.1017 0.3441 0.3441 0.5995 0.5995 0.6662 0.6662 0.6958 0.6958 4.6008 4.6008 4.7027 4.7027 5.0187 5.0187 5.1975 5.1975 5.4267 5.4267 5.8126 5.8126 6.4306 6.4306 6.6071 6.6071 6.6240 6.6240 6.8089 6.8089 6.8325 6.8325 6.9741 6.9741 7.1919 7.1919 7.2135 7.2135 7.5173 7.5173 7.6050 7.6050 7.6271 7.6271 7.8522 7.8522 8.1105 8.1105 8.1821 8.1821 8.2730 8.2730 8.5807 8.5807 8.6354 8.6354 8.8428 8.8428 8.9236 8.9236 9.2282 9.2282 9.6167 9.6167 9.6951 9.6951 9.7183 9.7183 9.9031 9.9031 9.9746 9.9746 10.0511 10.0511 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 0.8839 0.8839 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 ( 12467 PWs) bands (ev): -0.7529 -0.7529 -0.2985 -0.2985 -0.0388 -0.0388 0.7071 0.7071 1.2109 1.2109 1.3973 1.3973 4.8067 4.8067 4.8554 4.8554 5.0993 5.0993 5.4355 5.4355 5.6908 5.6908 5.8099 5.8099 6.0974 6.0974 6.1546 6.1546 6.1822 6.1822 6.3204 6.3204 6.8122 6.8122 6.8296 6.8296 7.2433 7.2433 7.3905 7.3905 7.5830 7.5830 7.6391 7.6391 7.7192 7.7192 7.7735 7.7735 7.9669 7.9669 7.9991 7.9991 8.0332 8.0332 8.1155 8.1155 8.3279 8.3279 8.4616 8.4616 8.4976 8.4976 8.9174 8.9174 8.9815 8.9815 9.3980 9.3980 9.8364 9.8364 9.9047 9.9047 9.9753 9.9753 10.0052 10.0052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2856 ( 12486 PWs) bands (ev): -0.5829 -0.5829 -0.1533 -0.1533 0.0656 0.0656 0.6976 0.6976 1.0967 1.0967 1.1604 1.1604 4.6699 4.6699 4.8590 4.8590 5.0307 5.0307 5.0556 5.0556 5.7206 5.7206 5.8436 5.8436 6.2272 6.2272 6.2523 6.2523 6.5379 6.5379 6.7748 6.7748 6.8626 6.8626 6.9882 6.9882 7.2149 7.2149 7.2539 7.2539 7.4241 7.4241 7.5602 7.5602 7.5715 7.5715 7.7453 7.7453 7.9293 7.9293 8.1016 8.1016 8.1468 8.1468 8.2532 8.2532 8.5557 8.5557 8.7755 8.7755 8.8076 8.8076 8.9770 8.9770 9.0758 9.0758 9.3221 9.3221 9.6177 9.6177 9.7207 9.7207 9.8044 9.8044 10.2594 10.2595 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 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5712 ( 12495 PWs) bands (ev): -0.1154 -0.1154 0.2381 0.2381 0.3104 0.3104 0.5296 0.5296 0.6494 0.6494 0.7315 0.7315 4.6449 4.6449 4.8190 4.8190 5.0391 5.0391 5.0669 5.0669 5.3156 5.3156 5.7004 5.7004 6.6013 6.6013 6.6187 6.6187 6.6398 6.6398 6.7863 6.7863 6.9331 6.9331 7.0568 7.0568 7.1084 7.1084 7.2416 7.2416 7.4955 7.4955 7.6370 7.6370 7.6831 7.6831 7.7554 7.7554 8.0371 8.0371 8.1883 8.1883 8.2996 8.2996 8.4182 8.4182 8.6914 8.6914 8.7948 8.7948 9.0131 9.0131 9.2006 9.2006 9.5182 9.5182 9.6183 9.6183 9.6622 9.6622 9.8007 9.8007 10.0145 10.0145 10.1392 10.1392 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 0.9830 0.9830 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 9.2558 ev ! total energy = -169.67252974 Ry Harris-Foulkes estimate = -169.67252975 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 75.62240517 Ry hartree contribution = 3.50747503 Ry xc contribution = -105.71184503 Ry ewald contribution = -143.09044155 Ry smearing contrib. (-TS) = -0.00012336 Ry convergence has been achieved in 20 iterations Writing output data file Zr5Ge3.save init_run : 3.75s CPU 3.91s WALL ( 1 calls) electrons : 92.60s CPU 95.22s WALL ( 1 calls) Called by init_run: wfcinit : 3.64s CPU 3.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 82.81s CPU 85.13s WALL ( 20 calls) sum_band : 9.39s CPU 9.52s WALL ( 20 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 21 calls) v_h : 0.00s CPU 0.01s WALL ( 21 calls) v_xc : 0.10s CPU 0.09s WALL ( 21 calls) newd : 0.23s CPU 0.22s WALL ( 21 calls) mix_rho : 0.07s CPU 0.07s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.19s WALL ( 492 calls) cegterg : 81.49s CPU 83.54s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.16s WALL ( 240 calls) addusdens : 0.07s CPU 0.07s WALL ( 20 calls) Called by *egterg: h_psi : 55.25s CPU 56.29s WALL ( 1235 calls) s_psi : 1.59s CPU 1.60s WALL ( 1235 calls) g_psi : 0.09s CPU 0.08s WALL ( 983 calls) cdiaghg : 19.86s CPU 19.89s WALL ( 1223 calls) cegterg:over : 3.14s CPU 3.14s WALL ( 983 calls) cegterg:upda : 2.09s CPU 2.19s WALL ( 983 calls) cegterg:last : 1.07s CPU 1.08s WALL ( 290 calls) cdiaghg:chol : 0.82s CPU 0.83s WALL ( 1223 calls) cdiaghg:inve : 0.58s CPU 0.54s WALL ( 1223 calls) cdiaghg:para : 1.16s CPU 1.20s WALL ( 2446 calls) Called by h_psi: h_psi:vloc : 49.33s CPU 50.27s WALL ( 1235 calls) h_psi:vnl : 5.74s CPU 5.88s WALL ( 1235 calls) add_vuspsi : 2.38s CPU 2.55s WALL ( 1235 calls) General routines calbec : 4.37s CPU 4.35s WALL ( 1475 calls) fft : 0.15s CPU 0.16s WALL ( 395 calls) fftw : 55.29s CPU 56.17s WALL ( 265852 calls) Parallel routines fft_scatter : 34.55s CPU 35.11s WALL ( 266247 calls) PWSCF : 1m39.38s CPU 1m43.49s WALL This run was terminated on: 22:43:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=