Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:28 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 66 36 10 3636 1468 212 Max 67 37 11 3645 1485 217 Sum 4807 2635 733 262023 106351 15355 bravais-lattice index = 14 lattice parameter (alat) = 14.7361 a.u. unit-cell volume = 2698.0488 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 14.736083 celldm(2)= 1.000000 celldm(3)= 0.973583 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 0.973583 ) 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 1.027134 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 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 K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3423779), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.3423779), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.3423779), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.3423779), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 262023 G-vectors FFT dimensions: ( 90, 90, 81) Smooth grid: 106351 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 386, 76) NL pseudopotentials 0.68 Mb ( 193, 232) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3638) G-vector shells 0.01 Mb ( 1727) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 386, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.54 Mb ( 232, 2, 76) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.88699, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 42.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 11.7 secs total energy = -389.52979552 Ry Harris-Foulkes estimate = -394.66355043 Ry estimated scf accuracy < 6.25350587 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-03, avg # of iterations = 5.4 total cpu time spent up to now is 17.8 secs total energy = -390.10014236 Ry Harris-Foulkes estimate = -402.98186557 Ry estimated scf accuracy < 40.71663267 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-03, avg # of iterations = 5.4 total cpu time spent up to now is 23.9 secs total energy = -393.30259638 Ry Harris-Foulkes estimate = -393.40444565 Ry estimated scf accuracy < 0.48069279 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 4.0 total cpu time spent up to now is 28.7 secs total energy = -393.29086144 Ry Harris-Foulkes estimate = -393.34459395 Ry estimated scf accuracy < 0.20244990 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 3.3 total cpu time spent up to now is 32.8 secs total energy = -393.27442524 Ry Harris-Foulkes estimate = -393.30458806 Ry estimated scf accuracy < 0.13654311 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 3.7 total cpu time spent up to now is 37.4 secs total energy = -393.26347589 Ry Harris-Foulkes estimate = -393.29714885 Ry estimated scf accuracy < 0.29290269 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.4 secs total energy = -393.26848993 Ry Harris-Foulkes estimate = -393.28283701 Ry estimated scf accuracy < 0.03668668 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-05, avg # of iterations = 3.3 total cpu time spent up to now is 46.3 secs total energy = -393.25710313 Ry Harris-Foulkes estimate = -393.29267363 Ry estimated scf accuracy < 0.18143070 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-05, avg # of iterations = 2.3 total cpu time spent up to now is 50.5 secs total energy = -393.27714714 Ry Harris-Foulkes estimate = -393.28077764 Ry estimated scf accuracy < 0.02099421 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-05, avg # of iterations = 1.7 total cpu time spent up to now is 54.6 secs total energy = -393.27863686 Ry Harris-Foulkes estimate = -393.27873643 Ry estimated scf accuracy < 0.00038472 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.01E-07, avg # of iterations = 5.6 total cpu time spent up to now is 61.4 secs total energy = -393.27871904 Ry Harris-Foulkes estimate = -393.27874262 Ry estimated scf accuracy < 0.00020158 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 2.9 total cpu time spent up to now is 65.5 secs total energy = -393.27871959 Ry Harris-Foulkes estimate = -393.27872664 Ry estimated scf accuracy < 0.00002495 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 2.7 total cpu time spent up to now is 74.9 secs total energy = -393.27872455 Ry Harris-Foulkes estimate = -393.27872611 Ry estimated scf accuracy < 0.00001037 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 1.0 total cpu time spent up to now is 80.1 secs total energy = -393.27872419 Ry Harris-Foulkes estimate = -393.27872482 Ry estimated scf accuracy < 0.00000332 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-09, avg # of iterations = 1.6 total cpu time spent up to now is 85.5 secs total energy = -393.27872445 Ry Harris-Foulkes estimate = -393.27872446 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.1 total cpu time spent up to now is 90.9 secs total energy = -393.27872447 Ry Harris-Foulkes estimate = -393.27872447 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 2.4 total cpu time spent up to now is 95.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13243 PWs) bands (ev): -28.8437 -28.8437 -28.8335 -28.8335 -28.8055 -28.8055 -28.8055 -28.8055 -28.8012 -28.8012 -28.8012 -28.8012 -12.7142 -12.7142 -12.6068 -12.6068 -12.6018 -12.6018 -12.5956 -12.5956 -12.5869 -12.5869 -12.5081 -12.5081 -12.4187 -12.4187 -12.3599 -12.3599 -12.3486 -12.3486 -12.2961 -12.2961 -12.2405 -12.2405 -12.2156 -12.2156 -12.1966 -12.1966 -12.1928 -12.1928 -12.1554 -12.1554 -12.1264 -12.1264 -12.1231 -12.1231 -12.1089 -12.1089 -8.8767 -8.8767 -8.8209 -8.8209 0.9130 0.9130 1.0923 1.0923 1.4088 1.4088 1.4121 1.4121 1.7467 1.7467 1.7555 1.7555 1.9937 1.9937 3.4394 3.4394 3.4689 3.4689 3.4890 3.4890 3.7586 3.7586 3.7706 3.7706 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 0.0358 0.0358 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 0.3424 ( 13314 PWs) bands (ev): -28.8412 -28.8412 -28.8361 -28.8361 -28.8045 -28.8045 -28.8045 -28.8045 -28.8023 -28.8023 -28.8023 -28.8023 -12.6937 -12.6937 -12.6451 -12.6451 -12.6076 -12.6076 -12.6048 -12.6048 -12.5481 -12.5481 -12.5197 -12.5197 -12.3911 -12.3911 -12.3646 -12.3646 -12.3424 -12.3424 -12.3120 -12.3120 -12.2255 -12.2255 -12.2077 -12.2077 -12.2017 -12.2017 -12.1783 -12.1783 -12.1737 -12.1737 -12.1465 -12.1465 -12.1231 -12.1231 -12.1144 -12.1144 -8.8601 -8.8601 -8.8323 -8.8323 1.0662 1.0662 1.1528 1.1528 1.4874 1.4874 1.4922 1.4922 1.6545 1.6545 1.6621 1.6621 1.9381 1.9381 2.3319 2.3319 3.6791 3.6791 3.9870 3.9870 3.9985 3.9985 4.3861 4.3862 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 0.6891 0.6891 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 ( 13299 PWs) bands (ev): -28.8432 -28.8432 -28.8332 -28.8332 -28.8061 -28.8061 -28.8057 -28.8057 -28.8014 -28.8014 -28.8013 -28.8013 -12.7107 -12.7107 -12.6056 -12.6056 -12.5999 -12.5999 -12.5948 -12.5948 -12.5868 -12.5868 -12.5120 -12.5120 -12.4168 -12.4168 -12.3549 -12.3549 -12.3446 -12.3446 -12.2958 -12.2958 -12.2447 -12.2447 -12.2172 -12.2172 -12.1976 -12.1976 -12.1932 -12.1932 -12.1532 -12.1532 -12.1351 -12.1351 -12.1257 -12.1257 -12.1099 -12.1099 -8.8741 -8.8741 -8.8206 -8.8206 0.8706 0.8706 1.1357 1.1357 1.3474 1.3474 1.7381 1.7381 1.7523 1.7523 1.7804 1.7804 1.9849 1.9849 2.5831 2.5831 3.6688 3.6688 3.6991 3.6991 3.8512 3.8512 4.2267 4.2268 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 0.0666 0.0666 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 0.3424 ( 13303 PWs) bands (ev): -28.8407 -28.8407 -28.8357 -28.8357 -28.8049 -28.8049 -28.8046 -28.8046 -28.8026 -28.8026 -28.8024 -28.8024 -12.6919 -12.6919 -12.6455 -12.6455 -12.6055 -12.6055 -12.6025 -12.6025 -12.5498 -12.5498 -12.5232 -12.5232 -12.3880 -12.3880 -12.3603 -12.3603 -12.3371 -12.3371 -12.3089 -12.3089 -12.2294 -12.2294 -12.2072 -12.2072 -12.2045 -12.2045 -12.1800 -12.1800 -12.1722 -12.1722 -12.1494 -12.1494 -12.1289 -12.1289 -12.1172 -12.1172 -8.8590 -8.8590 -8.8323 -8.8323 1.0800 1.0800 1.2651 1.2651 1.4396 1.4396 1.5823 1.5823 1.6117 1.6117 1.6718 1.6718 2.1070 2.1070 2.6092 2.6092 2.7878 2.7878 3.4341 3.4341 3.9348 3.9348 4.3205 4.3205 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 = 0.3333 0.5774-0.0000 ( 13308 PWs) bands (ev): -28.8429 -28.8429 -28.8331 -28.8331 -28.8061 -28.8061 -28.8061 -28.8061 -28.8014 -28.8014 -28.8014 -28.8014 -12.7086 -12.7086 -12.6042 -12.6042 -12.5984 -12.5984 -12.5942 -12.5942 -12.5881 -12.5881 -12.5144 -12.5144 -12.4163 -12.4163 -12.3525 -12.3525 -12.3427 -12.3427 -12.2952 -12.2952 -12.2471 -12.2471 -12.2180 -12.2180 -12.1964 -12.1964 -12.1951 -12.1951 -12.1520 -12.1520 -12.1381 -12.1381 -12.1283 -12.1283 -12.1101 -12.1101 -8.8729 -8.8729 -8.8205 -8.8205 1.0287 1.0287 1.0318 1.0318 1.1585 1.1585 1.7384 1.7384 1.7469 1.7469 1.9799 1.9799 2.3961 2.3961 2.4000 2.4000 2.9062 2.9062 3.9944 3.9944 3.9949 3.9949 4.1858 4.1884 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 0.0930 0.0930 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 0.3424 ( 13293 PWs) bands (ev): -28.8404 -28.8404 -28.8355 -28.8355 -28.8049 -28.8049 -28.8049 -28.8049 -28.8025 -28.8025 -28.8025 -28.8025 -12.6907 -12.6907 -12.6451 -12.6451 -12.6045 -12.6045 -12.6014 -12.6014 -12.5511 -12.5511 -12.5254 -12.5254 -12.3866 -12.3866 -12.3582 -12.3582 -12.3345 -12.3345 -12.3071 -12.3071 -12.2314 -12.2314 -12.2063 -12.2063 -12.2063 -12.2063 -12.1812 -12.1812 -12.1714 -12.1714 -12.1502 -12.1502 -12.1323 -12.1323 -12.1183 -12.1183 -8.8584 -8.8584 -8.8323 -8.8323 1.2162 1.2162 1.2203 1.2203 1.3284 1.3284 1.5812 1.5812 1.5881 1.5881 1.7222 1.7222 2.5186 2.5186 2.5228 2.5228 3.0107 3.0107 3.0136 3.0136 3.2512 3.2512 4.0169 4.0169 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 =-0.3333-0.5774 0.3424 ( 13293 PWs) bands (ev): -28.8404 -28.8404 -28.8355 -28.8355 -28.8049 -28.8049 -28.8049 -28.8049 -28.8025 -28.8025 -28.8025 -28.8025 -12.6907 -12.6907 -12.6451 -12.6451 -12.6045 -12.6045 -12.6014 -12.6014 -12.5511 -12.5511 -12.5254 -12.5254 -12.3866 -12.3866 -12.3582 -12.3582 -12.3345 -12.3345 -12.3071 -12.3071 -12.2314 -12.2314 -12.2063 -12.2063 -12.2063 -12.2063 -12.1812 -12.1812 -12.1714 -12.1714 -12.1502 -12.1502 -12.1323 -12.1323 -12.1183 -12.1183 -8.8584 -8.8584 -8.8323 -8.8323 1.2162 1.2162 1.2203 1.2203 1.3284 1.3284 1.5812 1.5812 1.5881 1.5881 1.7222 1.7222 2.5186 2.5186 2.5228 2.5228 3.0107 3.0107 3.0136 3.0136 3.2512 3.2512 4.0169 4.0169 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 the Fermi energy is 1.9489 ev ! total energy = -393.27872447 Ry Harris-Foulkes estimate = -393.27872447 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -297.59294672 Ry hartree contribution = 160.41897205 Ry xc contribution = -78.50841176 Ry ewald contribution = -177.59607999 Ry smearing contrib. (-TS) = -0.00025805 Ry convergence has been achieved in 17 iterations Writing output data file K3N.save init_run : 2.21s CPU 2.39s WALL ( 1 calls) electrons : 86.68s CPU 88.35s WALL ( 1 calls) Called by init_run: wfcinit : 1.72s CPU 1.79s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 71.34s CPU 71.79s WALL ( 17 calls) sum_band : 12.55s CPU 13.14s WALL ( 17 calls) v_of_rho : 0.42s CPU 0.42s WALL ( 18 calls) v_h : 0.05s CPU 0.05s WALL ( 18 calls) v_xc : 0.37s CPU 0.36s WALL ( 18 calls) newd : 1.84s CPU 2.48s WALL ( 18 calls) mix_rho : 0.28s CPU 0.29s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 245 calls) cegterg : 69.85s CPU 70.26s WALL ( 119 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.85s WALL ( 119 calls) addusdens : 0.80s CPU 1.29s WALL ( 17 calls) Called by *egterg: h_psi : 46.56s CPU 46.99s WALL ( 501 calls) s_psi : 1.33s CPU 1.31s WALL ( 501 calls) g_psi : 0.02s CPU 0.03s WALL ( 375 calls) cdiaghg : 19.02s CPU 19.04s WALL ( 494 calls) cegterg:over : 1.68s CPU 1.69s WALL ( 375 calls) cegterg:upda : 0.98s CPU 0.96s WALL ( 375 calls) cegterg:last : 0.41s CPU 0.42s WALL ( 119 calls) cdiaghg:chol : 0.64s CPU 0.64s WALL ( 494 calls) cdiaghg:inve : 0.44s CPU 0.45s WALL ( 494 calls) cdiaghg:para : 2.08s CPU 2.02s WALL ( 988 calls) Called by h_psi: h_psi:vloc : 43.63s CPU 43.99s WALL ( 501 calls) h_psi:vnl : 2.90s CPU 2.96s WALL ( 501 calls) add_vuspsi : 1.30s CPU 1.35s WALL ( 501 calls) General routines calbec : 2.14s CPU 2.18s WALL ( 620 calls) fft : 1.30s CPU 1.31s WALL ( 542 calls) ffts : 0.14s CPU 0.14s WALL ( 140 calls) fftw : 51.81s CPU 52.06s WALL ( 106044 calls) interpolate : 0.47s CPU 0.49s WALL ( 140 calls) Parallel routines fft_scatter : 45.18s CPU 45.35s WALL ( 106726 calls) PWSCF : 1m32.74s CPU 1m39.16s WALL This run was terminated on: 5:45: 7 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=