Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:31 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 68 19 3450 1523 233 Max 119 69 20 3453 1541 236 Sum 4267 2479 703 124237 55011 8447 bravais-lattice index = 14 lattice parameter (alat) = 13.8139 a.u. unit-cell volume = 1261.6627 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.813897 celldm(2)= 1.000000 celldm(3)= 0.552668 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 0.552668 ) 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 1.809406 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3015677), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6031353), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9047030), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3015677), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6031353), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9047030), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3015677), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6031353), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9047030), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3015677), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6031353), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9047030), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 124237 G-vectors FFT dimensions: ( 80, 80, 45) Smooth grid: 55011 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 404, 86) NL pseudopotentials 0.57 Mb ( 202, 186) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3453) G-vector shells 0.01 Mb ( 1494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 404, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.49 Mb ( 186, 2, 86) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.99749, renormalised to 72.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 6.8 secs total energy = -575.55554589 Ry Harris-Foulkes estimate = -581.87933431 Ry estimated scf accuracy < 7.88237501 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 12.9 secs total energy = -571.90564262 Ry Harris-Foulkes estimate = -594.52330859 Ry estimated scf accuracy < 83.39274459 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 19.9 secs total energy = -578.53618193 Ry Harris-Foulkes estimate = -581.88447757 Ry estimated scf accuracy < 15.56401545 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 23.3 secs total energy = -580.05501616 Ry Harris-Foulkes estimate = -580.17651565 Ry estimated scf accuracy < 1.10859115 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 5.9 total cpu time spent up to now is 28.0 secs total energy = -580.33280870 Ry Harris-Foulkes estimate = -580.43180639 Ry estimated scf accuracy < 0.71102281 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-04, avg # of iterations = 2.1 total cpu time spent up to now is 31.3 secs total energy = -580.34033070 Ry Harris-Foulkes estimate = -580.35964463 Ry estimated scf accuracy < 0.13062880 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 4.8 total cpu time spent up to now is 35.8 secs total energy = -580.32512832 Ry Harris-Foulkes estimate = -580.36604105 Ry estimated scf accuracy < 0.36703072 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.1 total cpu time spent up to now is 39.0 secs total energy = -580.35391022 Ry Harris-Foulkes estimate = -580.36382625 Ry estimated scf accuracy < 0.24469177 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.8 total cpu time spent up to now is 42.2 secs total energy = -580.33999307 Ry Harris-Foulkes estimate = -580.36483424 Ry estimated scf accuracy < 0.20093091 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.4 total cpu time spent up to now is 45.2 secs total energy = -580.34303406 Ry Harris-Foulkes estimate = -580.34802159 Ry estimated scf accuracy < 0.03872030 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 2.8 total cpu time spent up to now is 48.7 secs total energy = -580.34238799 Ry Harris-Foulkes estimate = -580.34496286 Ry estimated scf accuracy < 0.01367936 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 3.4 total cpu time spent up to now is 52.3 secs total energy = -580.34358871 Ry Harris-Foulkes estimate = -580.34331385 Ry estimated scf accuracy < 0.00632359 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-06, avg # of iterations = 2.5 total cpu time spent up to now is 55.6 secs total energy = -580.34179873 Ry Harris-Foulkes estimate = -580.34381481 Ry estimated scf accuracy < 0.00650660 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-06, avg # of iterations = 3.9 total cpu time spent up to now is 59.4 secs total energy = -580.34277613 Ry Harris-Foulkes estimate = -580.34289941 Ry estimated scf accuracy < 0.00052830 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-07, avg # of iterations = 6.1 total cpu time spent up to now is 64.4 secs total energy = -580.34414503 Ry Harris-Foulkes estimate = -580.34415617 Ry estimated scf accuracy < 0.00062042 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 67.4 secs total energy = -580.34409669 Ry Harris-Foulkes estimate = -580.34414765 Ry estimated scf accuracy < 0.00054362 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 70.4 secs total energy = -580.34406472 Ry Harris-Foulkes estimate = -580.34410227 Ry estimated scf accuracy < 0.00037881 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 1.6 total cpu time spent up to now is 73.5 secs total energy = -580.34402748 Ry Harris-Foulkes estimate = -580.34407114 Ry estimated scf accuracy < 0.00019671 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 3.9 total cpu time spent up to now is 77.7 secs total energy = -580.34405351 Ry Harris-Foulkes estimate = -580.34406253 Ry estimated scf accuracy < 0.00003072 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 4.2 total cpu time spent up to now is 82.0 secs total energy = -580.34469596 Ry Harris-Foulkes estimate = -580.34469937 Ry estimated scf accuracy < 0.00009089 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 85.4 secs total energy = -580.34469448 Ry Harris-Foulkes estimate = -580.34469630 Ry estimated scf accuracy < 0.00005835 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 1.2 total cpu time spent up to now is 88.5 secs total energy = -580.34468461 Ry Harris-Foulkes estimate = -580.34469469 Ry estimated scf accuracy < 0.00006210 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 3.2 total cpu time spent up to now is 92.2 secs total energy = -580.34468713 Ry Harris-Foulkes estimate = -580.34468852 Ry estimated scf accuracy < 0.00000619 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-09, avg # of iterations = 3.9 total cpu time spent up to now is 95.9 secs total energy = -580.34468762 Ry Harris-Foulkes estimate = -580.34468784 Ry estimated scf accuracy < 0.00000144 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 2.8 total cpu time spent up to now is 99.5 secs total energy = -580.34468742 Ry Harris-Foulkes estimate = -580.34468774 Ry estimated scf accuracy < 0.00000130 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 3.2 total cpu time spent up to now is 103.0 secs total energy = -580.34468746 Ry Harris-Foulkes estimate = -580.34468758 Ry estimated scf accuracy < 0.00000089 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 3.6 total cpu time spent up to now is 107.0 secs total energy = -580.34468752 Ry Harris-Foulkes estimate = -580.34468758 Ry estimated scf accuracy < 0.00000033 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 1.2 total cpu time spent up to now is 110.0 secs total energy = -580.34468752 Ry Harris-Foulkes estimate = -580.34468754 Ry estimated scf accuracy < 0.00000005 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-11, avg # of iterations = 4.0 total cpu time spent up to now is 114.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6869 PWs) bands (ev): -65.3188 -65.3188 -63.5732 -63.5732 -63.5730 -63.5730 -38.1190 -38.1190 -36.3978 -36.3978 -36.3943 -36.3943 -29.3820 -29.3820 -29.2922 -29.2922 -27.6710 -27.6710 -27.6679 -27.6679 -27.6610 -27.6610 -27.6442 -27.6442 -14.5251 -14.5251 -13.0295 -13.0295 -12.9975 -12.9975 -8.1329 -8.1329 -7.6196 -7.6196 -7.4546 -7.4546 0.4924 0.4924 0.5008 0.5008 0.8744 0.8744 0.8935 0.8935 1.3063 1.3063 1.3641 1.3641 1.8793 1.8793 2.1149 2.1149 2.2596 2.2596 2.3063 2.3063 2.4741 2.4741 2.5033 2.5033 3.2147 3.2147 3.2870 3.2870 3.7662 3.7662 3.7836 3.7836 3.8683 3.8683 4.1906 4.1906 4.2386 4.2386 4.6688 4.6688 4.7458 4.7458 4.8071 4.8071 5.0857 5.0857 6.2707 6.2707 6.4761 6.4761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 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 0.3016 ( 6845 PWs) bands (ev): -65.3186 -65.3186 -63.5730 -63.5730 -63.5729 -63.5729 -38.1210 -38.1210 -36.3998 -36.3998 -36.3963 -36.3963 -29.4007 -29.4007 -29.2912 -29.2912 -27.6873 -27.6873 -27.6804 -27.6804 -27.6701 -27.6701 -27.6432 -27.6432 -14.2941 -14.2941 -12.7976 -12.7976 -12.7680 -12.7680 -8.1285 -8.1285 -7.6040 -7.6040 -7.4414 -7.4414 -0.4732 -0.4732 0.5018 0.5018 0.5611 0.5611 0.6343 0.6343 0.9364 0.9364 1.1219 1.1219 1.3156 1.3156 1.4279 1.4279 1.6848 1.6848 1.7385 1.7385 1.9955 1.9955 2.0980 2.0980 3.4506 3.4506 3.6437 3.6437 3.8656 3.8656 3.9843 3.9843 4.0106 4.0106 4.2055 4.2055 4.3267 4.3267 4.3917 4.3917 4.8359 4.8359 5.3862 5.3862 5.6979 5.6979 6.8868 6.8868 6.9542 6.9542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6031 ( 6850 PWs) bands (ev): -65.3184 -65.3184 -63.5728 -63.5728 -63.5727 -63.5727 -38.1250 -38.1250 -36.4038 -36.4038 -36.4003 -36.4003 -29.4378 -29.4378 -29.2894 -29.2894 -27.7254 -27.7254 -27.7188 -27.7188 -27.6681 -27.6681 -27.6412 -27.6412 -13.7850 -13.7850 -12.2855 -12.2855 -12.2635 -12.2635 -8.1258 -8.1258 -7.5712 -7.5712 -7.4145 -7.4145 -2.1459 -2.1459 -0.5675 -0.5675 -0.5481 -0.5481 0.1024 0.1024 0.1700 0.1700 0.5284 0.5284 0.9368 0.9368 0.9750 0.9750 1.3308 1.3308 1.3860 1.3860 1.6544 1.6544 1.7127 1.7127 3.1696 3.1696 3.4654 3.4654 3.8861 3.8861 4.1639 4.1639 4.2354 4.2354 4.3387 4.3387 4.6375 4.6375 4.6920 4.6920 4.8893 4.8893 6.5617 6.5617 6.8185 6.8185 7.0413 7.0413 7.4913 7.4913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0492 0.0492 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9047 ( 6844 PWs) bands (ev): -65.3183 -65.3183 -63.5727 -63.5727 -63.5725 -63.5725 -38.1270 -38.1270 -36.4058 -36.4058 -36.4023 -36.4023 -29.4561 -29.4561 -29.2884 -29.2884 -27.7442 -27.7442 -27.7378 -27.7378 -27.6670 -27.6670 -27.6403 -27.6403 -13.5000 -13.5000 -11.9980 -11.9980 -11.9819 -11.9819 -8.1294 -8.1294 -7.5535 -7.5535 -7.4009 -7.4009 -2.9017 -2.9017 -1.3003 -1.3003 -1.2843 -1.2843 -0.0902 -0.0902 -0.0289 -0.0289 0.5277 0.5277 0.6788 0.6788 0.7081 0.7081 1.3387 1.3387 1.4190 1.4190 1.4722 1.4722 1.5327 1.5327 3.1023 3.1023 3.4293 3.4293 3.7889 3.7889 4.1959 4.1959 4.2505 4.2505 4.3784 4.3784 4.8443 4.8443 4.8554 4.8554 4.8958 4.8958 6.9914 6.9914 7.1803 7.1803 7.4796 7.4796 7.4962 7.4962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6878 PWs) bands (ev): -65.3188 -65.3188 -63.5732 -63.5732 -63.5730 -63.5730 -38.1190 -38.1190 -36.3974 -36.3974 -36.3948 -36.3948 -29.3820 -29.3820 -29.2922 -29.2922 -27.6701 -27.6701 -27.6674 -27.6674 -27.6599 -27.6599 -27.6468 -27.6468 -14.5250 -14.5250 -13.0254 -13.0254 -13.0015 -13.0015 -8.0633 -8.0633 -7.6561 -7.6561 -7.5021 -7.5021 0.5070 0.5070 0.6284 0.6284 0.9018 0.9018 0.9448 0.9448 1.2384 1.2384 1.3866 1.3866 1.8371 1.8371 2.0930 2.0930 2.1229 2.1229 2.2788 2.2788 2.4784 2.4784 2.5527 2.5527 3.2346 3.2346 3.3265 3.3265 3.3883 3.3883 3.5487 3.5487 3.7579 3.7579 4.2955 4.2955 4.3634 4.3634 4.5653 4.5653 4.8188 4.8188 5.0847 5.0847 5.2025 5.2025 6.3736 6.3736 6.7913 6.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9128 0.9128 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 0.3016 ( 6861 PWs) bands (ev): -65.3187 -65.3187 -63.5730 -63.5730 -63.5729 -63.5729 -38.1210 -38.1210 -36.3994 -36.3994 -36.3967 -36.3967 -29.4007 -29.4007 -29.2912 -29.2912 -27.6868 -27.6868 -27.6823 -27.6823 -27.6656 -27.6656 -27.6462 -27.6462 -14.2940 -14.2940 -12.7938 -12.7938 -12.7717 -12.7717 -8.0578 -8.0578 -7.6421 -7.6421 -7.4888 -7.4888 -0.4731 -0.4731 0.5711 0.5711 0.6292 0.6292 0.6590 0.6590 0.9499 0.9499 1.0878 1.0878 1.2866 1.2866 1.4785 1.4785 1.7001 1.7001 1.7448 1.7448 1.9557 1.9557 2.1088 2.1088 2.9780 2.9780 3.2935 3.2935 3.6679 3.6679 4.0568 4.0568 4.1091 4.1091 4.2486 4.2486 4.4381 4.4381 4.6615 4.6615 5.1553 5.1553 5.4092 5.4092 5.7256 5.7256 6.9641 6.9641 7.2083 7.2083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0088 0.0088 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 0.6031 ( 6865 PWs) bands (ev): -65.3184 -65.3184 -63.5728 -63.5728 -63.5727 -63.5727 -38.1250 -38.1250 -36.4033 -36.4033 -36.4008 -36.4008 -29.4378 -29.4378 -29.2894 -29.2894 -27.7247 -27.7247 -27.7200 -27.7200 -27.6644 -27.6644 -27.6445 -27.6445 -13.7849 -13.7849 -12.2827 -12.2827 -12.2663 -12.2663 -8.0518 -8.0518 -7.6134 -7.6134 -7.4617 -7.4617 -2.1468 -2.1468 -0.5647 -0.5647 -0.5496 -0.5496 0.0983 0.0983 0.1651 0.1651 0.6694 0.6694 0.9629 0.9629 1.0368 1.0368 1.3101 1.3101 1.4449 1.4449 1.5619 1.5619 1.7217 1.7217 2.7428 2.7428 3.1779 3.1779 3.6826 3.6826 4.0883 4.0883 4.5104 4.5104 4.6047 4.6047 4.6871 4.6871 4.7598 4.7598 5.1994 5.1994 6.5650 6.5650 6.8645 6.8645 7.3488 7.3488 7.9013 7.9013 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 0.9983 0.9983 0.3671 0.3671 0.0014 0.0014 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 0.2887-0.9047 ( 6868 PWs) bands (ev): -65.3183 -65.3183 -63.5727 -63.5727 -63.5726 -63.5726 -38.1270 -38.1270 -36.4054 -36.4054 -36.4028 -36.4028 -29.4561 -29.4561 -29.2884 -29.2884 -27.7436 -27.7436 -27.7388 -27.7388 -27.6635 -27.6635 -27.6436 -27.6436 -13.5000 -13.5000 -11.9960 -11.9960 -11.9840 -11.9840 -8.0531 -8.0531 -7.5986 -7.5986 -7.4479 -7.4479 -2.9027 -2.9027 -1.2960 -1.2960 -1.2848 -1.2848 -0.0990 -0.0990 -0.0391 -0.0391 0.6481 0.6481 0.7343 0.7343 0.7810 0.7810 1.3245 1.3245 1.3434 1.3434 1.5118 1.5118 1.5153 1.5153 2.7076 2.7076 3.1569 3.1569 3.7029 3.7029 3.9898 3.9898 4.5499 4.5499 4.7513 4.7513 4.7933 4.7933 4.8478 4.8478 5.2203 5.2203 7.1897 7.1897 7.3506 7.3506 7.5006 7.5006 7.9384 7.9384 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 0.9701 0.9701 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 = 0.0000-0.5774 0.0000 ( 6878 PWs) bands (ev): -65.3188 -65.3188 -63.5732 -63.5732 -63.5731 -63.5731 -38.1190 -38.1190 -36.3967 -36.3967 -36.3955 -36.3955 -29.3820 -29.3820 -29.2922 -29.2922 -27.6699 -27.6699 -27.6660 -27.6660 -27.6578 -27.6578 -27.6506 -27.6506 -14.5249 -14.5249 -13.0188 -13.0188 -13.0080 -13.0080 -7.9505 -7.9505 -7.7521 -7.7521 -7.5332 -7.5332 0.5138 0.5138 0.7788 0.7788 0.9207 0.9207 1.0055 1.0055 1.2416 1.2416 1.4013 1.4013 1.7107 1.7107 2.0525 2.0525 2.0537 2.0537 2.2806 2.2806 2.4618 2.4618 2.6610 2.6610 2.9853 2.9853 3.2061 3.2061 3.2310 3.2310 3.6080 3.6080 3.6460 3.6460 4.0061 4.0061 4.4233 4.4233 4.7350 4.7350 5.0181 5.0181 5.3023 5.3023 5.4482 5.4482 6.4009 6.4009 7.3059 7.3059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3016 ( 6864 PWs) bands (ev): -65.3187 -65.3187 -63.5730 -63.5730 -63.5729 -63.5729 -38.1210 -38.1210 -36.3986 -36.3986 -36.3975 -36.3975 -29.4007 -29.4007 -29.2912 -29.2912 -27.6863 -27.6863 -27.6838 -27.6838 -27.6598 -27.6598 -27.6512 -27.6512 -14.2939 -14.2939 -12.7877 -12.7877 -12.7777 -12.7777 -7.9427 -7.9427 -7.7414 -7.7414 -7.5190 -7.5190 -0.4731 -0.4731 0.5844 0.5844 0.6729 0.6729 0.7753 0.7753 0.9967 0.9967 1.0104 1.0104 1.3435 1.3435 1.5135 1.5135 1.6251 1.6251 1.6878 1.6878 2.1615 2.1615 2.2336 2.2336 2.4236 2.4236 2.8770 2.8770 3.5284 3.5284 4.0971 4.0971 4.1702 4.1702 4.2211 4.2211 4.5073 4.5073 5.0925 5.0925 5.3716 5.3716 5.5222 5.5222 5.7487 5.7487 7.0171 7.0171 7.4876 7.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 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 0.6031 ( 6858 PWs) bands (ev): -65.3184 -65.3184 -63.5728 -63.5728 -63.5727 -63.5727 -38.1250 -38.1250 -36.4026 -36.4026 -36.4015 -36.4015 -29.4378 -29.4378 -29.2894 -29.2894 -27.7237 -27.7237 -27.7215 -27.7215 -27.6587 -27.6587 -27.6498 -27.6498 -13.7849 -13.7849 -12.2782 -12.2782 -12.2708 -12.2708 -7.9310 -7.9310 -7.7216 -7.7216 -7.4896 -7.4896 -2.1476 -2.1476 -0.5605 -0.5605 -0.5529 -0.5529 0.0952 0.0952 0.1658 0.1658 0.8215 0.8215 0.9836 0.9836 1.0876 1.0876 1.2690 1.2690 1.5328 1.5328 1.5661 1.5661 1.8194 1.8194 2.2289 2.2289 2.8666 2.8666 3.4646 3.4646 4.2951 4.2951 4.5131 4.5131 4.6050 4.6050 4.6905 4.6905 5.2306 5.2306 5.4919 5.4919 6.5637 6.5637 6.8720 6.8720 7.6461 7.6461 8.2317 8.2317 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 0.9979 0.9979 0.3616 0.3616 0.0011 0.0011 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 = 0.0000-0.5774-0.9047 ( 6888 PWs) bands (ev): -65.3183 -65.3183 -63.5727 -63.5727 -63.5726 -63.5726 -38.1270 -38.1270 -36.4046 -36.4046 -36.4035 -36.4035 -29.4561 -29.4561 -29.2885 -29.2885 -27.7424 -27.7424 -27.7403 -27.7403 -27.6578 -27.6578 -27.6490 -27.6490 -13.4999 -13.4999 -11.9928 -11.9928 -11.9873 -11.9873 -7.9282 -7.9282 -7.7130 -7.7130 -7.4743 -7.4743 -2.9038 -2.9038 -1.2912 -1.2912 -1.2862 -1.2862 -0.1062 -0.1062 -0.0437 -0.0437 0.6980 0.6980 0.8667 0.8667 0.8673 0.8673 1.1885 1.1885 1.3898 1.3898 1.5148 1.5148 1.6651 1.6651 2.2366 2.2366 2.8833 2.8833 3.4643 3.4643 4.2613 4.2613 4.5726 4.5726 4.6383 4.6383 4.8453 4.8453 5.2696 5.2696 5.5183 5.5183 7.2025 7.2025 7.4850 7.4850 7.7226 7.7226 8.7589 8.7589 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 0.8595 0.8595 0.0468 0.0468 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 = 0.2500 0.4330-0.0000 ( 6867 PWs) bands (ev): -65.3188 -65.3188 -63.5731 -63.5731 -63.5731 -63.5731 -38.1190 -38.1190 -36.3967 -36.3967 -36.3955 -36.3955 -29.3820 -29.3820 -29.2922 -29.2922 -27.6702 -27.6702 -27.6653 -27.6653 -27.6583 -27.6583 -27.6504 -27.6504 -14.5249 -14.5249 -13.0187 -13.0187 -13.0080 -13.0080 -7.9513 -7.9513 -7.7506 -7.7506 -7.5339 -7.5339 0.5124 0.5124 0.8122 0.8122 0.9509 0.9509 1.0048 1.0048 1.1370 1.1370 1.4290 1.4290 1.7141 1.7141 2.0180 2.0180 2.0871 2.0871 2.2993 2.2993 2.4214 2.4214 2.6962 2.6962 2.9212 2.9212 3.2390 3.2390 3.3887 3.3887 3.4921 3.4921 3.5940 3.5940 4.0106 4.0106 4.6019 4.6019 4.6924 4.6924 5.0385 5.0385 5.1717 5.1717 5.3901 5.3901 6.4179 6.4179 7.2708 7.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4147 0.4147 0.0009 0.0009 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 0.3016 ( 6889 PWs) bands (ev): -65.3187 -65.3187 -63.5730 -63.5730 -63.5730 -63.5730 -38.1210 -38.1210 -36.3987 -36.3987 -36.3975 -36.3975 -29.4008 -29.4008 -29.2913 -29.2913 -27.6865 -27.6865 -27.6836 -27.6836 -27.6599 -27.6599 -27.6512 -27.6512 -14.2939 -14.2939 -12.7876 -12.7876 -12.7777 -12.7777 -7.9436 -7.9436 -7.7399 -7.7399 -7.5197 -7.5197 -0.4731 -0.4731 0.5857 0.5857 0.6653 0.6653 0.8191 0.8191 0.9805 0.9805 1.0517 1.0517 1.2304 1.2304 1.4985 1.4985 1.6295 1.6295 1.8555 1.8555 1.9341 1.9341 2.3149 2.3149 2.3853 2.3853 3.1172 3.1172 3.3224 3.3224 4.0789 4.0789 4.1650 4.1650 4.2598 4.2598 4.7054 4.7054 4.9463 4.9463 5.3298 5.3298 5.4809 5.4809 5.7467 5.7467 7.0025 7.0025 7.5803 7.5803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 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 0.6031 ( 6864 PWs) bands (ev): -65.3184 -65.3184 -63.5728 -63.5728 -63.5727 -63.5727 -38.1250 -38.1250 -36.4026 -36.4026 -36.4015 -36.4015 -29.4378 -29.4378 -29.2894 -29.2894 -27.7237 -27.7237 -27.7215 -27.7215 -27.6587 -27.6587 -27.6498 -27.6498 -13.7849 -13.7849 -12.2782 -12.2782 -12.2708 -12.2708 -7.9319 -7.9319 -7.7198 -7.7198 -7.4904 -7.4904 -2.1476 -2.1476 -0.5603 -0.5603 -0.5530 -0.5530 0.0989 0.0989 0.1651 0.1651 0.8640 0.8640 0.9353 0.9353 1.1723 1.1723 1.2310 1.2310 1.4139 1.4139 1.5740 1.5740 1.8707 1.8707 2.1895 2.1895 3.0397 3.0397 3.3226 3.3226 4.3027 4.3027 4.5221 4.5221 4.6817 4.6817 4.7688 4.7688 5.0914 5.0914 5.4167 5.4167 6.5671 6.5671 6.8740 6.8740 7.8431 7.8431 8.3222 8.3222 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 0.9960 0.9960 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9047 ( 6860 PWs) bands (ev): -65.3183 -65.3183 -63.5727 -63.5727 -63.5726 -63.5726 -38.1270 -38.1270 -36.4046 -36.4046 -36.4035 -36.4035 -29.4561 -29.4561 -29.2884 -29.2884 -27.7425 -27.7425 -27.7403 -27.7403 -27.6578 -27.6578 -27.6489 -27.6489 -13.4999 -13.4999 -11.9928 -11.9928 -11.9873 -11.9873 -7.9292 -7.9292 -7.7111 -7.7111 -7.4752 -7.4752 -2.9037 -2.9037 -1.2910 -1.2910 -1.2863 -1.2863 -0.1025 -0.1025 -0.0433 -0.0433 0.6617 0.6617 0.8992 0.8992 0.9525 0.9525 1.1669 1.1669 1.2528 1.2528 1.5229 1.5229 1.7179 1.7179 2.1935 2.1935 3.0440 3.0440 3.3473 3.3473 4.2524 4.2524 4.5792 4.5792 4.7889 4.7889 4.8439 4.8439 5.1446 5.1446 5.4431 5.4431 7.2019 7.2019 7.4834 7.4834 7.9940 7.9940 8.5141 8.5141 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 0.7901 0.7901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5973 ev ! total energy = -580.34468753 Ry Harris-Foulkes estimate = -580.34468753 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -273.87318598 Ry hartree contribution = 153.95795186 Ry xc contribution = -160.05851280 Ry ewald contribution = -300.37041087 Ry smearing contrib. (-TS) = -0.00052974 Ry convergence has been achieved in 29 iterations Writing output data file TaNO.save init_run : 1.65s CPU 1.76s WALL ( 1 calls) electrons : 109.38s CPU 110.71s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.28s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 89.38s CPU 90.53s WALL ( 29 calls) sum_band : 17.09s CPU 17.25s WALL ( 29 calls) v_of_rho : 0.26s CPU 0.25s WALL ( 30 calls) v_h : 0.02s CPU 0.02s WALL ( 30 calls) v_xc : 0.24s CPU 0.23s WALL ( 30 calls) newd : 2.36s CPU 2.40s WALL ( 30 calls) mix_rho : 0.20s CPU 0.20s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 944 calls) cegterg : 85.52s CPU 86.45s WALL ( 464 calls) Called by sum_band: sum_band:bec : 1.95s CPU 1.94s WALL ( 464 calls) addusdens : 1.86s CPU 1.88s WALL ( 29 calls) Called by *egterg: h_psi : 51.91s CPU 52.60s WALL ( 1875 calls) s_psi : 3.63s CPU 3.61s WALL ( 1875 calls) g_psi : 0.11s CPU 0.13s WALL ( 1395 calls) cdiaghg : 19.78s CPU 19.98s WALL ( 1859 calls) cegterg:over : 3.33s CPU 3.36s WALL ( 1395 calls) cegterg:upda : 3.00s CPU 2.98s WALL ( 1395 calls) cegterg:last : 1.13s CPU 1.13s WALL ( 464 calls) cdiaghg:chol : 1.15s CPU 1.17s WALL ( 1859 calls) cdiaghg:inve : 0.78s CPU 0.76s WALL ( 1859 calls) cdiaghg:para : 1.47s CPU 1.43s WALL ( 3718 calls) Called by h_psi: h_psi:vloc : 43.64s CPU 44.33s WALL ( 1875 calls) h_psi:vnl : 8.01s CPU 8.06s WALL ( 1875 calls) add_vuspsi : 4.14s CPU 4.08s WALL ( 1875 calls) General routines calbec : 5.54s CPU 5.65s WALL ( 2339 calls) fft : 0.45s CPU 0.50s WALL ( 914 calls) ffts : 0.05s CPU 0.06s WALL ( 236 calls) fftw : 48.16s CPU 49.10s WALL ( 450836 calls) interpolate : 0.17s CPU 0.19s WALL ( 236 calls) Parallel routines fft_scatter : 16.95s CPU 17.29s WALL ( 451986 calls) PWSCF : 1m54.22s CPU 1m56.95s WALL This run was terminated on: 20:57:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=