Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:10:47 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 47 35 9 3763 2379 337 Max 48 36 10 3776 2410 348 Sum 3427 2527 685 271409 172427 24569 bravais-lattice index = 14 lattice parameter (alat) = 10.7261 a.u. unit-cell volume = 1783.2316 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 10.726085 celldm(2)= 1.000000 celldm(3)= 1.668605 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.668605 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.599303 ) PseudoPot. # 1 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Pt 10.00 195.08400 Pt( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 0.8343023 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8343023 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8343023 ) 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 ) ( 0.8343023 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8343023 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8343023 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8343023 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8343023 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.8343023 ) 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 ) ( 0.8343023 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8343023 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8343023 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1997677), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1997677), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1997677), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1997677), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1997677), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1997677), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1997677), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 271409 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 172427 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 630, 68) NL pseudopotentials 1.52 Mb ( 315, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3765) G-vector shells 0.01 Mb ( 1906) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.61 Mb ( 630, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.66 Mb ( 316, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 55.84690, renormalised to 56.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 74.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 11.0 secs total energy = -287.60891695 Ry Harris-Foulkes estimate = -288.26614172 Ry estimated scf accuracy < 0.83376811 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 5.6 total cpu time spent up to now is 20.5 secs total energy = -286.01117260 Ry Harris-Foulkes estimate = -289.16714615 Ry estimated scf accuracy < 15.44510516 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 4.3 total cpu time spent up to now is 28.1 secs total energy = -288.05564359 Ry Harris-Foulkes estimate = -288.08647273 Ry estimated scf accuracy < 0.18696237 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 2.4 total cpu time spent up to now is 33.8 secs total energy = -288.04718387 Ry Harris-Foulkes estimate = -288.06608374 Ry estimated scf accuracy < 0.09664107 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 2.4 total cpu time spent up to now is 39.6 secs total energy = -288.04801216 Ry Harris-Foulkes estimate = -288.05396214 Ry estimated scf accuracy < 0.02291274 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-05, avg # of iterations = 3.7 total cpu time spent up to now is 46.4 secs total energy = -288.05222166 Ry Harris-Foulkes estimate = -288.05227554 Ry estimated scf accuracy < 0.00015487 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 6.3 total cpu time spent up to now is 56.6 secs total energy = -288.05235255 Ry Harris-Foulkes estimate = -288.05240433 Ry estimated scf accuracy < 0.00020410 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 62.4 secs total energy = -288.05236731 Ry Harris-Foulkes estimate = -288.05237113 Ry estimated scf accuracy < 0.00001244 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 3.3 total cpu time spent up to now is 69.3 secs total energy = -288.05237041 Ry Harris-Foulkes estimate = -288.05237044 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 4.9 total cpu time spent up to now is 79.2 secs total energy = -288.05237072 Ry Harris-Foulkes estimate = -288.05237076 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 84.7 secs total energy = -288.05237072 Ry Harris-Foulkes estimate = -288.05237073 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 90.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21603 PWs) bands (ev): -15.0882 -15.0882 -15.0302 -15.0302 -14.4770 -14.4770 -14.4349 -14.4349 -3.9400 -3.9400 -3.8525 -3.8525 -3.3716 -3.3716 -3.1509 -3.1509 -2.5820 -2.5820 -2.5283 -2.5283 -2.4950 -2.4950 -2.3239 -2.3239 -2.0154 -2.0154 -1.9559 -1.9559 -1.6641 -1.6641 -1.6267 -1.6267 4.0122 4.0122 4.5935 4.5935 4.7229 4.7229 4.8280 4.8280 4.9263 4.9263 4.9701 4.9701 5.6397 5.6397 5.7904 5.7904 6.0425 6.0425 6.0519 6.0519 6.0608 6.0608 6.1810 6.1810 7.5495 7.5495 7.8170 7.8170 7.9279 7.9279 8.4846 8.4846 8.8557 8.8557 8.9976 8.9976 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 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 0.1998 ( 21525 PWs) bands (ev): -15.0745 -15.0745 -15.0456 -15.0456 -14.4656 -14.4656 -14.4447 -14.4447 -3.9218 -3.9218 -3.8792 -3.8792 -3.3096 -3.3096 -3.2001 -3.2001 -2.5348 -2.5348 -2.5304 -2.5304 -2.5161 -2.5161 -2.4144 -2.4144 -1.9154 -1.9154 -1.8572 -1.8572 -1.7242 -1.7242 -1.7200 -1.7200 4.2394 4.2394 4.6249 4.6249 4.6500 4.6500 4.8135 4.8135 4.8526 4.8526 4.9016 4.9016 5.7397 5.7397 5.8525 5.8525 5.9467 5.9467 5.9861 5.9861 6.0855 6.0855 6.1524 6.1524 7.6475 7.6475 8.0295 8.0295 8.1509 8.1509 8.1839 8.1839 8.5704 8.5704 8.8142 8.8142 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 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 0.1925-0.0000 ( 21565 PWs) bands (ev): -15.0791 -15.0791 -15.0291 -15.0291 -14.4752 -14.4752 -14.4429 -14.4429 -3.9248 -3.9248 -3.8802 -3.8802 -3.4402 -3.4402 -3.2047 -3.2047 -2.5868 -2.5868 -2.5092 -2.5092 -2.4822 -2.4822 -2.3682 -2.3682 -1.9223 -1.9223 -1.8874 -1.8874 -1.7418 -1.7418 -1.6476 -1.6476 4.3064 4.3064 4.6289 4.6289 4.6377 4.6377 4.8098 4.8098 4.8406 4.8406 5.0098 5.0098 5.7163 5.7163 5.8160 5.8160 5.9957 5.9957 6.0047 6.0047 6.0348 6.0348 6.0655 6.0655 7.6335 7.6335 8.0864 8.0864 8.1831 8.1831 8.3219 8.3219 8.8003 8.8003 8.9556 8.9556 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 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 0.1925 0.1998 ( 21545 PWs) bands (ev): -15.0671 -15.0671 -15.0422 -15.0422 -14.4665 -14.4665 -14.4504 -14.4504 -3.9154 -3.9154 -3.8937 -3.8937 -3.3780 -3.3780 -3.2608 -3.2608 -2.5883 -2.5883 -2.5473 -2.5473 -2.4465 -2.4465 -2.3601 -2.3601 -1.9617 -1.9617 -1.8431 -1.8431 -1.7536 -1.7536 -1.6571 -1.6571 4.4532 4.4532 4.6019 4.6019 4.6905 4.6905 4.7786 4.7786 4.8525 4.8525 4.9401 4.9401 5.7924 5.7924 5.8571 5.8571 5.9175 5.9175 5.9846 5.9846 6.0343 6.0343 6.0587 6.0587 7.4856 7.4856 7.9138 7.9138 8.2810 8.2810 8.3765 8.3765 8.5156 8.5156 8.9346 8.9346 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 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 ( 21538 PWs) bands (ev): -15.0601 -15.0601 -15.0269 -15.0269 -14.4722 -14.4722 -14.4589 -14.4589 -3.9440 -3.9440 -3.8799 -3.8799 -3.5497 -3.5497 -3.3207 -3.3207 -2.6503 -2.6503 -2.5308 -2.5308 -2.4122 -2.4122 -2.2744 -2.2744 -1.9386 -1.9386 -1.9030 -1.9030 -1.7503 -1.7503 -1.6084 -1.6084 4.6054 4.6054 4.6435 4.6435 4.7066 4.7066 4.7845 4.7845 4.9753 4.9753 5.0196 5.0196 5.7619 5.7619 5.8370 5.8370 5.8797 5.8797 5.9240 5.9240 5.9627 5.9627 6.0107 6.0107 7.7827 7.7827 7.8463 7.8463 8.4786 8.4786 8.6478 8.6478 8.8848 8.8848 9.2514 9.2514 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 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 0.1998 ( 21541 PWs) bands (ev): -15.0520 -15.0520 -15.0354 -15.0354 -14.4687 -14.4687 -14.4620 -14.4620 -3.9247 -3.9247 -3.8923 -3.8923 -3.4991 -3.4991 -3.3846 -3.3846 -2.6288 -2.6288 -2.5581 -2.5581 -2.4074 -2.4074 -2.2898 -2.2898 -1.9595 -1.9595 -1.8501 -1.8501 -1.7345 -1.7345 -1.6384 -1.6384 4.6150 4.6150 4.6361 4.6361 4.7445 4.7445 4.7786 4.7786 5.0070 5.0070 5.0406 5.0406 5.7932 5.7932 5.8512 5.8512 5.8895 5.8895 5.9277 5.9277 5.9641 5.9641 6.0196 6.0196 7.4976 7.4976 7.6217 7.6217 8.2980 8.2980 8.7779 8.7779 9.0671 9.0671 9.4830 9.4831 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 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 ( 21538 PWs) bands (ev): -15.0502 -15.0502 -15.0257 -15.0257 -14.4730 -14.4730 -14.4649 -14.4649 -3.9695 -3.9695 -3.8607 -3.8607 -3.5943 -3.5943 -3.3822 -3.3822 -2.6812 -2.6812 -2.5524 -2.5524 -2.3486 -2.3486 -2.1823 -2.1823 -2.0528 -2.0528 -1.9495 -1.9495 -1.7015 -1.7015 -1.5662 -1.5662 4.5579 4.5579 4.6596 4.6596 4.7378 4.7378 4.7871 4.7871 4.9832 4.9832 5.3237 5.3237 5.6979 5.6979 5.8284 5.8284 5.8361 5.8361 5.9394 5.9394 5.9533 5.9533 6.0328 6.0328 7.6044 7.6044 7.7147 7.7147 8.6626 8.6626 8.8719 8.8719 9.3929 9.3929 9.4630 9.4630 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 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 0.1998 ( 21538 PWs) bands (ev): -15.0441 -15.0441 -15.0319 -15.0319 -14.4709 -14.4709 -14.4669 -14.4669 -3.9358 -3.9358 -3.8803 -3.8803 -3.5542 -3.5542 -3.4480 -3.4480 -2.6441 -2.6441 -2.5681 -2.5681 -2.3831 -2.3831 -2.2829 -2.2829 -1.9265 -1.9265 -1.8434 -1.8434 -1.7438 -1.7438 -1.6368 -1.6368 4.5882 4.5882 4.6375 4.6375 4.7595 4.7595 4.7820 4.7820 5.0765 5.0765 5.2560 5.2560 5.7360 5.7360 5.7995 5.7995 5.8621 5.8621 5.9064 5.9064 5.9981 5.9981 6.0380 6.0380 7.5730 7.5730 7.6635 7.6635 8.3270 8.3270 8.9047 8.9047 9.4847 9.4848 9.6467 9.6467 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 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 = 0.1667 0.2887-0.0000 ( 21543 PWs) bands (ev): -15.0649 -15.0649 -15.0274 -15.0274 -14.4726 -14.4726 -14.4551 -14.4551 -3.9294 -3.9294 -3.8901 -3.8901 -3.5184 -3.5184 -3.3016 -3.3016 -2.6095 -2.6095 -2.5524 -2.5524 -2.4229 -2.4229 -2.3239 -2.3239 -1.9222 -1.9222 -1.8271 -1.8271 -1.7535 -1.7535 -1.6707 -1.6707 4.5785 4.5785 4.6714 4.6714 4.6862 4.6862 4.7885 4.7885 4.8555 4.8555 5.0114 5.0114 5.8013 5.8013 5.8446 5.8446 5.8800 5.8800 5.9235 5.9235 5.9654 5.9654 6.0293 6.0293 7.8002 7.8002 7.8977 7.8977 8.4707 8.4707 8.5674 8.5674 8.7470 8.7470 9.1496 9.1496 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 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 = 0.1667 0.2887 0.1998 ( 21554 PWs) bands (ev): -15.0558 -15.0558 -15.0371 -15.0371 -14.4680 -14.4680 -14.4592 -14.4592 -3.9230 -3.9230 -3.8935 -3.8935 -3.4663 -3.4663 -3.3576 -3.3576 -2.6326 -2.6326 -2.5044 -2.5044 -2.4465 -2.4465 -2.3222 -2.3222 -1.9461 -1.9461 -1.8571 -1.8571 -1.7446 -1.7446 -1.6332 -1.6332 4.5857 4.5857 4.6662 4.6662 4.7216 4.7216 4.7856 4.7856 4.9092 4.9092 5.0273 5.0273 5.8151 5.8151 5.8509 5.8509 5.8934 5.8934 5.9284 5.9284 5.9874 5.9874 6.0192 6.0192 7.4912 7.4912 7.6842 7.6842 8.2255 8.2255 8.6685 8.6685 8.8944 8.8944 9.3570 9.3570 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 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 = 0.1667 0.4811-0.0000 ( 21551 PWs) bands (ev): -15.0503 -15.0503 -15.0257 -15.0257 -14.4713 -14.4713 -14.4664 -14.4664 -3.9618 -3.9618 -3.8667 -3.8667 -3.5727 -3.5727 -3.4145 -3.4145 -2.6650 -2.6650 -2.5501 -2.5501 -2.3949 -2.3949 -2.2328 -2.2328 -1.9831 -1.9831 -1.8574 -1.8574 -1.7093 -1.7093 -1.6328 -1.6328 4.5529 4.5529 4.6581 4.6581 4.7268 4.7268 4.7965 4.7965 5.0480 5.0480 5.2452 5.2452 5.6536 5.6536 5.8189 5.8189 5.8643 5.8643 5.9390 5.9390 5.9960 5.9960 6.0301 6.0301 7.8323 7.8323 7.9595 7.9595 8.3833 8.3833 8.6501 8.6501 8.9435 8.9435 9.6452 9.6452 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 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 = 0.1667 0.4811 0.1998 ( 21565 PWs) bands (ev): -15.0442 -15.0442 -15.0319 -15.0319 -14.4701 -14.4701 -14.4676 -14.4676 -3.9441 -3.9441 -3.8745 -3.8745 -3.5424 -3.5424 -3.4563 -3.4563 -2.6421 -2.6421 -2.5263 -2.5263 -2.4258 -2.4258 -2.3134 -2.3134 -1.9178 -1.9178 -1.8109 -1.8109 -1.7610 -1.7610 -1.6314 -1.6314 4.5642 4.5642 4.6555 4.6555 4.7367 4.7367 4.8048 4.8048 5.1109 5.1109 5.2433 5.2433 5.6595 5.6595 5.8414 5.8414 5.8553 5.8553 5.9458 5.9458 5.9947 5.9947 6.0424 6.0424 7.6870 7.6870 7.7890 7.7890 8.2453 8.2453 8.6371 8.6371 9.1698 9.1698 9.6385 9.6385 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 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 ( 21561 PWs) bands (ev): -15.0453 -15.0453 -15.0252 -15.0252 -14.4711 -14.4711 -14.4701 -14.4701 -3.9651 -3.9651 -3.8637 -3.8637 -3.5452 -3.5452 -3.5034 -3.5034 -2.6866 -2.6866 -2.5162 -2.5162 -2.4299 -2.4299 -2.2470 -2.2470 -1.8867 -1.8867 -1.8469 -1.8469 -1.6995 -1.6995 -1.6888 -1.6888 4.5238 4.5238 4.6435 4.6435 4.7234 4.7234 4.8120 4.8120 5.2045 5.2045 5.2770 5.2770 5.5429 5.5429 5.8003 5.8003 5.8790 5.8790 5.9485 5.9485 6.0427 6.0427 6.0552 6.0552 8.1088 8.1088 8.1951 8.1951 8.4549 8.4549 8.4837 8.4837 8.5377 8.5377 9.6667 9.6667 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 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 0.1998 ( 21522 PWs) bands (ev): -15.0403 -15.0403 -15.0302 -15.0302 -14.4711 -14.4711 -14.4701 -14.4701 -3.9573 -3.9573 -3.8629 -3.8629 -3.5561 -3.5561 -3.4949 -3.4949 -2.5994 -2.5994 -2.5809 -2.5809 -2.4026 -2.4026 -2.3517 -2.3517 -1.9016 -1.9016 -1.8114 -1.8114 -1.7047 -1.7047 -1.6605 -1.6605 4.5298 4.5298 4.6513 4.6513 4.7391 4.7391 4.8177 4.8177 5.2486 5.2486 5.3108 5.3108 5.5441 5.5441 5.8260 5.8260 5.8655 5.8655 5.9455 5.9455 6.0258 6.0258 6.0676 6.0676 7.9057 7.9057 7.9099 7.9099 8.3828 8.3828 8.5097 8.5097 8.8669 8.8669 9.5360 9.5360 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 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 6.5927 ev ! total energy = -288.05237072 Ry Harris-Foulkes estimate = -288.05237073 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.80556106 Ry hartree contribution = 49.80919849 Ry xc contribution = -72.57724041 Ry ewald contribution = -222.47876773 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2Pt.save init_run : 2.48s CPU 2.59s WALL ( 1 calls) electrons : 85.33s CPU 87.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.78s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 71.18s CPU 71.87s WALL ( 12 calls) sum_band : 8.89s CPU 9.40s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.11s WALL ( 13 calls) newd : 5.24s CPU 5.72s WALL ( 13 calls) mix_rho : 0.11s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.33s WALL ( 350 calls) cegterg : 62.85s CPU 63.50s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.43s WALL ( 168 calls) addusdens : 0.44s CPU 0.82s WALL ( 12 calls) Called by *egterg: h_psi : 45.96s CPU 46.51s WALL ( 800 calls) s_psi : 2.04s CPU 2.11s WALL ( 800 calls) g_psi : 0.08s CPU 0.08s WALL ( 618 calls) cdiaghg : 10.12s CPU 10.13s WALL ( 786 calls) cegterg:over : 2.34s CPU 2.33s WALL ( 618 calls) cegterg:upda : 1.97s CPU 2.01s WALL ( 618 calls) cegterg:last : 0.75s CPU 0.75s WALL ( 182 calls) cdiaghg:chol : 0.51s CPU 0.47s WALL ( 786 calls) cdiaghg:inve : 0.24s CPU 0.30s WALL ( 786 calls) cdiaghg:para : 0.63s CPU 0.59s WALL ( 1572 calls) Called by h_psi: h_psi:vloc : 38.08s CPU 38.65s WALL ( 800 calls) h_psi:vnl : 7.80s CPU 7.76s WALL ( 800 calls) add_vuspsi : 4.58s CPU 4.57s WALL ( 800 calls) General routines calbec : 4.28s CPU 4.24s WALL ( 968 calls) fft : 0.32s CPU 0.32s WALL ( 387 calls) ffts : 0.07s CPU 0.06s WALL ( 100 calls) fftw : 42.38s CPU 43.11s WALL ( 156984 calls) interpolate : 0.14s CPU 0.14s WALL ( 100 calls) Parallel routines fft_scatter : 21.01s CPU 21.43s WALL ( 157471 calls) PWSCF : 1m32.44s CPU 1m35.29s WALL This run was terminated on: 14:12:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=