Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:23: 4 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 31 8 2051 1535 218 Max 38 32 9 2060 1556 227 Sum 2713 2233 595 148017 111363 15837 bravais-lattice index = 14 lattice parameter (alat) = 11.0228 a.u. unit-cell volume = 1503.0570 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 67.0000 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)= 11.022772 celldm(2)= 1.000000 celldm(3)= 1.295903 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 1.295903 ) 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 0.771663 ) 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 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. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 4 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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) O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Na 9.00 22.98980 Na( 1.00) 12 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 [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [1,0,0] 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 [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 inv. 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 ) 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2572210), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2572210), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2572210), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2572210), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2572210), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 148017 G-vectors FFT dimensions: ( 64, 64, 81) Smooth grid: 111363 G-vectors FFT dimensions: ( 60, 60, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 398, 120) NL pseudopotentials 0.90 Mb ( 199, 296) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2058) G-vector shells 0.01 Mb ( 1019) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.92 Mb ( 398, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.08 Mb ( 296, 2, 120) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 99.93613, renormalised to 100.00000 Starting wfc are 158 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 68.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 12.6 secs total energy = -648.51102308 Ry Harris-Foulkes estimate = -656.81728631 Ry estimated scf accuracy < 9.97077679 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-03, avg # of iterations = 3.0 total cpu time spent up to now is 21.8 secs total energy = -648.91241424 Ry Harris-Foulkes estimate = -675.20220660 Ry estimated scf accuracy < 87.25838184 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-03, avg # of iterations = 3.0 total cpu time spent up to now is 30.0 secs total energy = -655.14436019 Ry Harris-Foulkes estimate = -655.98184986 Ry estimated scf accuracy < 4.38703536 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 35.6 secs total energy = -655.43329064 Ry Harris-Foulkes estimate = -655.78168516 Ry estimated scf accuracy < 1.47616968 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 2.7 total cpu time spent up to now is 42.3 secs total energy = -655.58027496 Ry Harris-Foulkes estimate = -655.60162486 Ry estimated scf accuracy < 0.05259999 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 5.4 total cpu time spent up to now is 53.6 secs total energy = -655.61823158 Ry Harris-Foulkes estimate = -655.64759749 Ry estimated scf accuracy < 0.19242398 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 59.7 secs total energy = -655.62385095 Ry Harris-Foulkes estimate = -655.63061948 Ry estimated scf accuracy < 0.02336146 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 66.3 secs total energy = -655.62600913 Ry Harris-Foulkes estimate = -655.62673218 Ry estimated scf accuracy < 0.00313461 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.13E-06, avg # of iterations = 6.8 total cpu time spent up to now is 74.9 secs total energy = -655.62621689 Ry Harris-Foulkes estimate = -655.62633370 Ry estimated scf accuracy < 0.00050691 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-07, avg # of iterations = 3.8 total cpu time spent up to now is 83.2 secs total energy = -655.62631577 Ry Harris-Foulkes estimate = -655.62638239 Ry estimated scf accuracy < 0.00044483 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 88.7 secs total energy = -655.62632752 Ry Harris-Foulkes estimate = -655.62633688 Ry estimated scf accuracy < 0.00004537 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.1 total cpu time spent up to now is 96.9 secs total energy = -655.62633755 Ry Harris-Foulkes estimate = -655.62634287 Ry estimated scf accuracy < 0.00001039 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.6 total cpu time spent up to now is 104.2 secs total energy = -655.62633913 Ry Harris-Foulkes estimate = -655.62633915 Ry estimated scf accuracy < 0.00000028 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 4.8 total cpu time spent up to now is 113.8 secs total energy = -655.62633978 Ry Harris-Foulkes estimate = -655.62633980 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 119.5 secs total energy = -655.62633977 Ry Harris-Foulkes estimate = -655.62633979 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-11, avg # of iterations = 3.4 total cpu time spent up to now is 127.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13903 PWs) bands (ev): -46.1003 -46.1003 -24.7174 -24.7174 -24.6310 -24.6310 -24.6206 -24.6206 -18.1754 -18.1754 -18.0013 -18.0013 -17.9956 -17.9956 -14.1757 -14.1757 -14.0754 -14.0754 -13.5302 -13.5302 -13.5272 -13.5272 -13.5144 -13.5144 -13.5120 -13.5120 -13.3360 -13.3360 -13.2234 -13.2234 -8.3920 -8.3920 -8.3777 -8.3777 -8.3179 -8.3179 -8.1425 -8.1425 -8.1245 -8.1245 -8.1139 -8.1139 -8.1111 -8.1111 -8.0602 -8.0602 -8.0463 -8.0463 -1.3854 -1.3854 -1.2007 -1.2007 -1.1836 -1.1836 -1.1576 -1.1576 -1.1336 -1.1336 -1.0683 -1.0683 -1.0115 -1.0115 -1.0110 -1.0110 -0.9445 -0.9445 -0.9407 -0.9407 -0.4966 -0.4966 -0.2729 -0.2729 0.6221 0.6221 0.6395 0.6395 0.7538 0.7538 0.7765 0.7765 0.9569 0.9569 0.9804 0.9804 2.4728 2.4728 2.4845 2.4845 2.4980 2.4980 2.5739 2.5739 2.5886 2.5886 2.5990 2.5990 4.3835 4.3835 4.3871 4.3871 4.5173 4.5173 4.5177 4.5177 5.6788 5.6788 6.0203 6.0203 6.2990 6.2990 6.3040 6.3040 6.3075 6.3075 6.3088 6.3088 8.4343 8.4343 11.3101 11.3102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9986 0.9986 0.0481 0.0481 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 0.0000 0.0000 k = 0.0000 0.0000 0.2572 ( 13927 PWs) bands (ev): -46.1003 -46.1003 -24.7173 -24.7173 -24.6314 -24.6314 -24.6202 -24.6202 -18.1754 -18.1754 -18.0014 -18.0014 -17.9955 -17.9955 -14.1655 -14.1655 -14.1025 -14.1025 -13.5306 -13.5306 -13.5267 -13.5267 -13.5154 -13.5154 -13.5110 -13.5110 -13.3188 -13.3188 -13.2225 -13.2225 -8.4213 -8.4213 -8.3427 -8.3427 -8.3194 -8.3194 -8.1657 -8.1657 -8.1584 -8.1584 -8.0937 -8.0937 -8.0679 -8.0679 -8.0620 -8.0620 -8.0398 -8.0398 -1.3917 -1.3917 -1.2261 -1.2261 -1.2076 -1.2076 -1.1894 -1.1894 -1.1594 -1.1594 -1.1256 -1.1256 -0.9960 -0.9960 -0.9848 -0.9848 -0.9480 -0.9480 -0.9467 -0.9467 -0.5253 -0.5253 -0.3440 -0.3440 0.6463 0.6463 0.6496 0.6496 0.6746 0.6746 0.9131 0.9131 1.0987 1.0987 1.1221 1.1221 2.3409 2.3409 2.3533 2.3533 2.5010 2.5010 2.5940 2.5940 2.6203 2.6203 2.6316 2.6316 4.4075 4.4075 4.4105 4.4105 4.5369 4.5369 4.5381 4.5381 5.6516 5.6516 5.9608 5.9608 6.2618 6.2618 6.2665 6.2665 6.3321 6.3321 6.3399 6.3399 8.9614 8.9614 10.1465 10.1465 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9938 0.9938 0.9924 0.9924 0.0119 0.0119 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 13951 PWs) bands (ev): -46.1004 -46.1004 -24.7169 -24.7169 -24.6295 -24.6295 -24.6216 -24.6216 -18.1755 -18.1755 -18.0018 -18.0018 -17.9954 -17.9954 -14.1433 -14.1433 -14.0728 -14.0728 -13.5780 -13.5780 -13.5453 -13.5453 -13.5278 -13.5278 -13.5164 -13.5164 -13.3180 -13.3180 -13.2365 -13.2365 -8.3884 -8.3884 -8.3512 -8.3512 -8.3073 -8.3073 -8.1398 -8.1398 -8.1137 -8.1137 -8.0917 -8.0917 -8.0749 -8.0749 -8.0511 -8.0511 -8.0352 -8.0352 -1.4788 -1.4788 -1.3304 -1.3304 -1.2566 -1.2566 -1.2229 -1.2229 -1.1574 -1.1574 -1.1027 -1.1027 -1.0274 -1.0274 -0.9950 -0.9950 -0.9631 -0.9631 -0.9158 -0.9158 -0.1997 -0.1997 -0.1085 -0.1085 0.6142 0.6142 0.6976 0.6976 0.7413 0.7413 0.7624 0.7624 0.9719 0.9719 1.1031 1.1031 2.2924 2.2924 2.3877 2.3877 2.4040 2.4040 2.4690 2.4690 2.5057 2.5057 2.6257 2.6257 4.3462 4.3462 4.4245 4.4245 4.4878 4.4878 4.6057 4.6057 5.7382 5.7382 5.9863 5.9863 6.0354 6.0354 6.1005 6.1005 6.2560 6.2560 6.2613 6.2613 9.0869 9.0869 11.4022 11.4041 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9790 0.9790 0.3066 0.3066 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2572 ( 13922 PWs) bands (ev): -46.1003 -46.1003 -24.7169 -24.7169 -24.6297 -24.6297 -24.6214 -24.6214 -18.1755 -18.1755 -18.0017 -18.0017 -17.9953 -17.9953 -14.1326 -14.1326 -14.1001 -14.1001 -13.5785 -13.5785 -13.5434 -13.5434 -13.5250 -13.5250 -13.5194 -13.5194 -13.3054 -13.3054 -13.2326 -13.2326 -8.4021 -8.4021 -8.3317 -8.3317 -8.3076 -8.3076 -8.1506 -8.1506 -8.1296 -8.1296 -8.0740 -8.0740 -8.0616 -8.0616 -8.0496 -8.0496 -8.0319 -8.0319 -1.4995 -1.4995 -1.3650 -1.3650 -1.2672 -1.2672 -1.2294 -1.2294 -1.1683 -1.1683 -1.1503 -1.1503 -1.0490 -1.0490 -0.9751 -0.9751 -0.9681 -0.9681 -0.9256 -0.9256 -0.2550 -0.2550 -0.1400 -0.1400 0.7001 0.7001 0.7082 0.7082 0.7573 0.7573 0.9088 0.9088 0.9394 0.9394 1.1908 1.1908 2.3238 2.3238 2.3386 2.3386 2.3684 2.3684 2.4185 2.4185 2.4999 2.4999 2.6285 2.6285 4.3371 4.3371 4.4941 4.4941 4.5134 4.5134 4.5787 4.5787 5.7112 5.7112 5.9374 5.9374 6.0555 6.0555 6.1240 6.1240 6.2160 6.2160 6.2956 6.2956 9.5222 9.5222 10.5644 10.5644 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2179 0.2179 0.0632 0.0632 0.0006 0.0006 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 ( 13906 PWs) bands (ev): -46.1003 -46.1003 -24.7165 -24.7165 -24.6272 -24.6272 -24.6234 -24.6234 -18.1756 -18.1756 -18.0021 -18.0021 -17.9952 -17.9952 -14.0902 -14.0902 -14.0846 -14.0846 -13.6340 -13.6340 -13.5674 -13.5674 -13.5359 -13.5359 -13.5177 -13.5177 -13.2929 -13.2929 -13.2588 -13.2588 -8.3854 -8.3854 -8.3233 -8.3233 -8.3025 -8.3025 -8.1363 -8.1363 -8.1091 -8.1091 -8.0696 -8.0696 -8.0554 -8.0554 -8.0192 -8.0192 -8.0181 -8.0181 -1.6103 -1.6103 -1.4080 -1.4080 -1.2529 -1.2529 -1.2227 -1.2227 -1.1996 -1.1996 -1.1536 -1.1536 -1.0657 -1.0657 -0.9892 -0.9892 -0.9668 -0.9668 -0.8909 -0.8909 0.0022 0.0022 0.0068 0.0068 0.4944 0.4944 0.7909 0.7909 0.8149 0.8149 0.8179 0.8179 1.0173 1.0173 1.2263 1.2263 2.1109 2.1109 2.2320 2.2320 2.2518 2.2518 2.4199 2.4199 2.4523 2.4523 2.6500 2.6500 4.2790 4.2790 4.4630 4.4630 4.5071 4.5071 4.6842 4.6842 5.6729 5.6729 5.8122 5.8122 5.9680 5.9680 5.9870 5.9870 6.2093 6.2093 6.2141 6.2141 10.3400 10.3400 10.6258 10.6258 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7329 0.7329 0.0970 0.0970 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 0.0000 0.0000 k = 0.0000-0.5774 0.2572 ( 13918 PWs) bands (ev): -46.1003 -46.1003 -24.7165 -24.7165 -24.6271 -24.6271 -24.6235 -24.6235 -18.1755 -18.1755 -18.0021 -18.0021 -17.9951 -17.9951 -14.1081 -14.1081 -14.0800 -14.0800 -13.6456 -13.6456 -13.5580 -13.5580 -13.5328 -13.5328 -13.5204 -13.5204 -13.2841 -13.2841 -13.2516 -13.2516 -8.3853 -8.3853 -8.3210 -8.3210 -8.2978 -8.2978 -8.1318 -8.1318 -8.1109 -8.1109 -8.0784 -8.0784 -8.0437 -8.0437 -8.0199 -8.0199 -8.0165 -8.0165 -1.6056 -1.6056 -1.4773 -1.4773 -1.2640 -1.2640 -1.2356 -1.2356 -1.2066 -1.2066 -1.1857 -1.1857 -1.0794 -1.0794 -1.0050 -1.0050 -0.9512 -0.9512 -0.9061 -0.9061 -0.0359 -0.0359 -0.0247 -0.0247 0.6550 0.6550 0.8317 0.8317 0.8512 0.8512 0.9240 0.9240 0.9797 0.9797 1.1517 1.1517 2.1405 2.1405 2.2481 2.2481 2.2764 2.2764 2.4199 2.4199 2.4374 2.4374 2.5702 2.5702 4.3126 4.3126 4.4568 4.4568 4.5296 4.5296 4.6581 4.6581 5.7141 5.7141 5.7935 5.7935 5.9592 5.9592 5.9955 5.9955 6.1699 6.1699 6.2514 6.2514 10.6067 10.6067 10.8577 10.8577 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8122 0.8122 0.0200 0.0200 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 13914 PWs) bands (ev): -46.1003 -46.1003 -24.7165 -24.7165 -24.6271 -24.6271 -24.6235 -24.6235 -18.1756 -18.1756 -18.0020 -18.0020 -17.9952 -17.9952 -14.0988 -14.0988 -14.0732 -14.0732 -13.6470 -13.6470 -13.5692 -13.5692 -13.5278 -13.5278 -13.5137 -13.5137 -13.2938 -13.2938 -13.2583 -13.2583 -8.3848 -8.3848 -8.3227 -8.3227 -8.3009 -8.3009 -8.1325 -8.1325 -8.1097 -8.1097 -8.0694 -8.0694 -8.0467 -8.0467 -8.0344 -8.0344 -8.0182 -8.0182 -1.5896 -1.5896 -1.3822 -1.3822 -1.3080 -1.3080 -1.2689 -1.2689 -1.2080 -1.2080 -1.1400 -1.1400 -1.0683 -1.0683 -0.9555 -0.9555 -0.9323 -0.9323 -0.9067 -0.9067 0.0018 0.0018 0.0268 0.0268 0.5430 0.5430 0.6877 0.6877 0.7888 0.7888 0.8883 0.8883 1.0079 1.0079 1.1973 1.1973 2.1436 2.1436 2.2243 2.2243 2.2519 2.2519 2.4313 2.4313 2.5381 2.5381 2.5559 2.5559 4.3206 4.3206 4.4203 4.4203 4.5070 4.5070 4.6656 4.6656 5.7334 5.7334 5.9075 5.9075 5.9265 5.9265 6.0018 6.0018 6.1477 6.1477 6.1626 6.1626 10.0728 10.0728 11.3475 11.4172 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9845 0.9845 0.0975 0.0975 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 0.0000 0.0000 k = 0.2500 0.4330 0.2572 ( 13904 PWs) bands (ev): -46.1003 -46.1003 -24.7165 -24.7165 -24.6271 -24.6271 -24.6234 -24.6234 -18.1755 -18.1755 -18.0020 -18.0020 -17.9951 -17.9951 -14.0996 -14.0996 -14.0867 -14.0867 -13.6550 -13.6550 -13.5609 -13.5609 -13.5279 -13.5279 -13.5144 -13.5144 -13.2846 -13.2846 -13.2515 -13.2515 -8.3854 -8.3854 -8.3172 -8.3172 -8.2983 -8.2983 -8.1306 -8.1306 -8.1121 -8.1121 -8.0669 -8.0669 -8.0445 -8.0445 -8.0343 -8.0343 -8.0161 -8.0161 -1.5710 -1.5710 -1.4430 -1.4430 -1.3498 -1.3498 -1.3227 -1.3227 -1.2019 -1.2019 -1.1618 -1.1618 -1.0224 -1.0224 -0.9713 -0.9713 -0.9459 -0.9459 -0.9277 -0.9277 -0.0430 -0.0430 0.0082 0.0082 0.6629 0.6629 0.8130 0.8130 0.8618 0.8618 0.9257 0.9257 0.9682 0.9682 1.1075 1.1075 2.1727 2.1727 2.2447 2.2447 2.3067 2.3067 2.4211 2.4211 2.4605 2.4605 2.5151 2.5151 4.3633 4.3633 4.4535 4.4535 4.5117 4.5117 4.6059 4.6059 5.7547 5.7547 5.9062 5.9062 5.9326 5.9326 5.9981 5.9981 6.1464 6.1464 6.1667 6.1667 10.3969 10.3969 11.1486 11.1487 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8466 0.8466 0.0711 0.0711 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2572 ( 13922 PWs) bands (ev): -46.1003 -46.1003 -24.7169 -24.7169 -24.6297 -24.6297 -24.6214 -24.6214 -18.1755 -18.1755 -18.0017 -18.0017 -17.9953 -17.9953 -14.1391 -14.1391 -14.0926 -14.0926 -13.5818 -13.5818 -13.5425 -13.5425 -13.5262 -13.5262 -13.5172 -13.5172 -13.3054 -13.3054 -13.2323 -13.2323 -8.4012 -8.4012 -8.3343 -8.3343 -8.3060 -8.3060 -8.1462 -8.1462 -8.1328 -8.1328 -8.0827 -8.0827 -8.0567 -8.0567 -8.0459 -8.0459 -8.0329 -8.0329 -1.5233 -1.5233 -1.3259 -1.3259 -1.2539 -1.2539 -1.2069 -1.2069 -1.1955 -1.1955 -1.1888 -1.1888 -1.0084 -1.0084 -1.0006 -1.0006 -0.9590 -0.9590 -0.9291 -0.9291 -0.2753 -0.2753 -0.1282 -0.1282 0.6239 0.6239 0.7282 0.7282 0.7962 0.7962 0.9285 0.9285 1.0530 1.0530 1.0730 1.0730 2.2827 2.2827 2.2986 2.2986 2.4320 2.4320 2.4739 2.4739 2.5385 2.5385 2.5560 2.5560 4.4066 4.4066 4.4422 4.4422 4.4552 4.4552 4.6165 4.6165 5.7177 5.7177 5.9563 5.9563 6.0598 6.0598 6.0963 6.0963 6.2177 6.2177 6.2938 6.2938 9.5303 9.5303 10.5598 10.5598 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.9268 0.9268 0.8292 0.8292 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 0.0000 0.0000 the Fermi energy is 4.4767 ev ! total energy = -655.62633977 Ry Harris-Foulkes estimate = -655.62633978 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -296.82929280 Ry hartree contribution = 201.95127011 Ry xc contribution = -169.16966476 Ry ewald contribution = -391.57735679 Ry smearing contrib. (-TS) = -0.00129554 Ry convergence has been achieved in 16 iterations Writing output data file K3NaxFeO4x2.save init_run : 3.20s CPU 3.32s WALL ( 1 calls) electrons : 120.81s CPU 121.81s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 2.77s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 102.86s CPU 103.65s WALL ( 16 calls) sum_band : 15.90s CPU 16.06s WALL ( 16 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.14s CPU 0.14s WALL ( 17 calls) newd : 1.70s CPU 1.72s WALL ( 17 calls) mix_rho : 0.15s CPU 0.15s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 297 calls) cegterg : 100.86s CPU 101.58s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.05s WALL ( 144 calls) addusdens : 1.04s CPU 1.05s WALL ( 16 calls) Called by *egterg: h_psi : 68.67s CPU 69.41s WALL ( 598 calls) s_psi : 3.38s CPU 3.41s WALL ( 598 calls) g_psi : 0.04s CPU 0.07s WALL ( 445 calls) cdiaghg : 22.51s CPU 22.58s WALL ( 589 calls) cegterg:over : 3.35s CPU 3.35s WALL ( 445 calls) cegterg:upda : 2.11s CPU 2.12s WALL ( 445 calls) cegterg:last : 0.92s CPU 0.91s WALL ( 144 calls) cdiaghg:chol : 0.87s CPU 0.85s WALL ( 589 calls) cdiaghg:inve : 0.63s CPU 0.65s WALL ( 589 calls) cdiaghg:para : 1.90s CPU 1.93s WALL ( 1178 calls) Called by h_psi: h_psi:vloc : 61.80s CPU 62.48s WALL ( 598 calls) h_psi:vnl : 6.79s CPU 6.84s WALL ( 598 calls) add_vuspsi : 3.24s CPU 3.28s WALL ( 598 calls) General routines calbec : 4.85s CPU 4.91s WALL ( 742 calls) fft : 0.40s CPU 0.43s WALL ( 511 calls) ffts : 0.11s CPU 0.09s WALL ( 132 calls) fftw : 71.53s CPU 72.20s WALL ( 212284 calls) interpolate : 0.20s CPU 0.20s WALL ( 132 calls) Parallel routines fft_scatter : 47.76s CPU 48.01s WALL ( 212927 calls) PWSCF : 2m10.72s CPU 2m12.89s WALL This run was terminated on: 20:25:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=