Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:55:26 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 41 34 9 2357 1764 249 Max 42 35 10 2366 1785 256 Sum 3001 2491 673 170065 127835 18161 bravais-lattice index = 14 lattice parameter (alat) = 11.5991 a.u. unit-cell volume = 1727.1040 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 11.599138 celldm(2)= 1.000000 celldm(3)= 1.277941 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 1.277941 ) 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 0.782509 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 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 PseudoPot. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) Na 9.00 22.98980 Na( 1.00) Rb 9.00 85.46780 Rb( 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 0.2608363), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2608363), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2608363), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2608363), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2608363), 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: 170065 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 127835 G-vectors FFT dimensions: ( 64, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 466, 134) NL pseudopotentials 1.05 Mb ( 233, 296) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2359) G-vector shells 0.01 Mb ( 1143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.81 Mb ( 466, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.21 Mb ( 296, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.92336, renormalised to 112.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 74.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 12.6 secs total energy = -811.33760798 Ry Harris-Foulkes estimate = -815.34335560 Ry estimated scf accuracy < 5.10668983 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.2 secs total energy = -809.78015607 Ry Harris-Foulkes estimate = -819.05836445 Ry estimated scf accuracy < 27.42669819 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-03, avg # of iterations = 3.4 total cpu time spent up to now is 29.6 secs total energy = -814.20877349 Ry Harris-Foulkes estimate = -814.48793892 Ry estimated scf accuracy < 0.70360667 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 3.3 total cpu time spent up to now is 36.5 secs total energy = -814.28553850 Ry Harris-Foulkes estimate = -814.32362139 Ry estimated scf accuracy < 0.10718934 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-05, avg # of iterations = 3.7 total cpu time spent up to now is 44.2 secs total energy = -814.30451966 Ry Harris-Foulkes estimate = -814.31749493 Ry estimated scf accuracy < 0.03602445 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 2.8 total cpu time spent up to now is 50.6 secs total energy = -814.31151096 Ry Harris-Foulkes estimate = -814.31313831 Ry estimated scf accuracy < 0.00452376 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 3.1 total cpu time spent up to now is 57.5 secs total energy = -814.31208755 Ry Harris-Foulkes estimate = -814.31226910 Ry estimated scf accuracy < 0.00047881 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 3.1 total cpu time spent up to now is 64.6 secs total energy = -814.31219374 Ry Harris-Foulkes estimate = -814.31220426 Ry estimated scf accuracy < 0.00002119 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 3.2 total cpu time spent up to now is 72.4 secs total energy = -814.31220152 Ry Harris-Foulkes estimate = -814.31220283 Ry estimated scf accuracy < 0.00000398 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 2.1 total cpu time spent up to now is 78.1 secs total energy = -814.31220190 Ry Harris-Foulkes estimate = -814.31220200 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 3.7 total cpu time spent up to now is 86.9 secs total energy = -814.31220209 Ry Harris-Foulkes estimate = -814.31220211 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-11, avg # of iterations = 1.3 total cpu time spent up to now is 92.3 secs total energy = -814.31220208 Ry Harris-Foulkes estimate = -814.31220209 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 3.2 total cpu time spent up to now is 99.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16047 PWs) bands (ev): -56.2810 -56.2810 -56.2810 -56.2810 -44.6881 -44.6881 -32.3464 -32.3464 -32.3461 -32.3461 -29.9517 -29.9517 -29.9509 -29.9509 -29.9445 -29.9445 -29.9443 -29.9443 -20.1819 -20.1819 -20.1630 -20.1630 -20.0303 -20.0303 -16.7491 -16.7491 -16.5824 -16.5824 -16.5555 -16.5555 -12.1220 -12.1220 -12.0538 -12.0538 -11.7029 -11.7029 -11.7006 -11.7006 -11.5988 -11.5988 -11.5903 -11.5903 -11.4921 -11.4921 -11.4394 -11.4394 -5.0409 -5.0409 -4.9417 -4.9417 -4.7500 -4.7500 -4.2370 -4.2370 -4.2056 -4.2056 -4.1059 -4.1059 -4.0949 -4.0949 -3.9091 -3.9091 -3.8514 -3.8514 0.6057 0.6057 0.6734 0.6734 0.6864 0.6864 0.8009 0.8009 0.8235 0.8235 0.8408 0.8408 0.8497 0.8497 0.8797 0.8797 0.9252 0.9252 0.9450 0.9450 1.9038 1.9038 2.1356 2.1356 2.8198 2.8198 2.9115 2.9115 2.9304 2.9304 2.9935 2.9935 3.0256 3.0256 3.0741 3.0741 3.5592 3.5592 3.5599 3.5599 3.5709 3.5709 3.6438 3.6438 3.6954 3.6954 3.7217 3.7217 8.5955 8.5955 8.6094 8.6094 8.7146 8.7146 8.7214 8.7214 8.9484 8.9484 10.1020 10.1020 10.2623 10.2623 10.4767 10.4767 10.5082 10.5082 10.7681 10.7681 10.8201 10.8201 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2608 ( 15926 PWs) bands (ev): -56.2810 -56.2810 -56.2809 -56.2809 -44.6881 -44.6881 -32.3464 -32.3464 -32.3461 -32.3461 -29.9516 -29.9516 -29.9510 -29.9510 -29.9445 -29.9445 -29.9443 -29.9443 -20.1805 -20.1805 -20.1636 -20.1636 -20.0303 -20.0303 -16.7490 -16.7490 -16.5823 -16.5823 -16.5553 -16.5553 -12.1161 -12.1161 -12.0785 -12.0785 -11.7047 -11.7047 -11.6981 -11.6981 -11.5972 -11.5972 -11.5920 -11.5920 -11.4820 -11.4820 -11.4424 -11.4424 -5.0350 -5.0350 -4.9238 -4.9238 -4.7399 -4.7399 -4.2241 -4.2241 -4.2069 -4.2069 -4.0915 -4.0915 -4.0532 -4.0532 -3.9045 -3.9045 -3.8328 -3.8328 0.4874 0.4874 0.6061 0.6061 0.6794 0.6794 0.6914 0.6914 0.8129 0.8129 0.8328 0.8328 0.8410 0.8410 0.8487 0.8487 0.9101 0.9101 0.9570 0.9570 1.8394 1.8394 2.0269 2.0269 2.7931 2.7931 2.9003 2.9003 3.0299 3.0299 3.1446 3.1446 3.1839 3.1839 3.2186 3.2186 3.4625 3.4625 3.4789 3.4789 3.5629 3.5629 3.6399 3.6399 3.6874 3.6874 3.7069 3.7069 8.6424 8.6424 8.6444 8.6444 8.7395 8.7395 8.7469 8.7469 9.2919 9.2919 10.0994 10.0994 10.4239 10.4239 10.4591 10.4591 10.5858 10.5858 10.7619 10.7619 10.8151 10.8151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 16010 PWs) bands (ev): -56.2810 -56.2810 -56.2810 -56.2810 -44.6881 -44.6881 -32.3464 -32.3464 -32.3462 -32.3462 -29.9516 -29.9516 -29.9510 -29.9510 -29.9446 -29.9446 -29.9444 -29.9444 -20.1784 -20.1784 -20.1644 -20.1644 -20.0304 -20.0304 -16.7491 -16.7491 -16.5825 -16.5825 -16.5554 -16.5554 -12.0979 -12.0979 -12.0473 -12.0473 -11.7266 -11.7266 -11.7113 -11.7113 -11.6139 -11.6139 -11.6042 -11.6042 -11.4806 -11.4806 -11.4437 -11.4437 -5.0069 -5.0069 -4.9284 -4.9284 -4.7538 -4.7538 -4.2177 -4.2177 -4.1430 -4.1430 -4.0942 -4.0942 -4.0541 -4.0541 -3.9094 -3.9094 -3.8547 -3.8547 0.4921 0.4921 0.5841 0.5841 0.6834 0.6834 0.7039 0.7039 0.7378 0.7378 0.7909 0.7909 0.8285 0.8285 0.8444 0.8444 0.9130 0.9130 0.9397 0.9397 2.1733 2.1733 2.2748 2.2748 2.7641 2.7641 2.8738 2.8738 2.9528 2.9528 2.9694 2.9694 3.0896 3.0896 3.1696 3.1696 3.4101 3.4101 3.5171 3.5171 3.5341 3.5341 3.5520 3.5520 3.6293 3.6293 3.7195 3.7195 8.5666 8.5666 8.6531 8.6531 8.6968 8.6968 8.8145 8.8145 9.4972 9.4972 10.0687 10.0687 10.2544 10.2544 10.4676 10.4676 10.4879 10.4879 10.5943 10.5943 10.7699 10.7699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2608 ( 15992 PWs) bands (ev): -56.2810 -56.2810 -56.2810 -56.2810 -44.6881 -44.6881 -32.3464 -32.3464 -32.3462 -32.3462 -29.9515 -29.9515 -29.9511 -29.9511 -29.9445 -29.9445 -29.9444 -29.9444 -20.1775 -20.1775 -20.1646 -20.1646 -20.0305 -20.0305 -16.7490 -16.7490 -16.5825 -16.5825 -16.5552 -16.5552 -12.0981 -12.0981 -12.0657 -12.0657 -11.7295 -11.7295 -11.7077 -11.7077 -11.6137 -11.6137 -11.6036 -11.6036 -11.4748 -11.4748 -11.4433 -11.4433 -4.9942 -4.9942 -4.9118 -4.9118 -4.7461 -4.7461 -4.1847 -4.1847 -4.1468 -4.1468 -4.0727 -4.0727 -4.0378 -4.0378 -3.9043 -3.9043 -3.8422 -3.8422 0.3828 0.3828 0.5549 0.5549 0.6520 0.6520 0.6927 0.6927 0.7115 0.7115 0.7629 0.7629 0.7930 0.7930 0.8281 0.8281 0.8432 0.8432 0.9257 0.9257 2.0720 2.0720 2.2212 2.2212 2.7630 2.7630 2.9708 2.9708 3.0263 3.0263 3.0990 3.0990 3.1546 3.1546 3.1983 3.1983 3.4243 3.4243 3.4461 3.4461 3.5243 3.5243 3.5865 3.5865 3.6257 3.6257 3.6680 3.6680 8.6206 8.6206 8.6446 8.6446 8.7074 8.7074 8.8349 8.8349 9.8100 9.8100 10.3072 10.3072 10.4089 10.4089 10.4302 10.4302 10.5473 10.5473 10.6480 10.6480 10.7746 10.7746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15946 PWs) bands (ev): -56.2809 -56.2809 -56.2809 -56.2809 -44.6881 -44.6881 -32.3463 -32.3463 -32.3462 -32.3462 -29.9514 -29.9514 -29.9512 -29.9512 -29.9445 -29.9445 -29.9445 -29.9445 -20.1735 -20.1735 -20.1674 -20.1674 -20.0306 -20.0306 -16.7489 -16.7489 -16.5825 -16.5825 -16.5552 -16.5552 -12.0598 -12.0598 -12.0493 -12.0493 -11.7559 -11.7559 -11.7274 -11.7274 -11.6195 -11.6195 -11.6189 -11.6189 -11.4675 -11.4675 -11.4525 -11.4525 -4.9669 -4.9669 -4.9229 -4.9229 -4.7579 -4.7579 -4.1960 -4.1960 -4.1127 -4.1127 -4.0347 -4.0347 -4.0249 -4.0249 -3.9098 -3.9098 -3.8549 -3.8549 0.3262 0.3262 0.4991 0.4991 0.5532 0.5532 0.6913 0.6913 0.7184 0.7184 0.7998 0.7998 0.8068 0.8068 0.8598 0.8598 0.9036 0.9036 0.9288 0.9288 2.3215 2.3215 2.3706 2.3706 2.6482 2.6482 2.9197 2.9197 3.0317 3.0317 3.0421 3.0421 3.1475 3.1475 3.2533 3.2533 3.2856 3.2856 3.3972 3.3972 3.4011 3.4011 3.5132 3.5132 3.5893 3.5893 3.7360 3.7360 8.5066 8.5066 8.6987 8.6987 8.7291 8.7291 8.9077 8.9077 10.0036 10.0036 10.1187 10.1187 10.3391 10.3391 10.4559 10.4559 10.4897 10.4897 10.7367 10.7367 10.7442 10.7442 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2608 ( 16024 PWs) bands (ev): -56.2810 -56.2810 -56.2810 -56.2810 -44.6881 -44.6881 -32.3463 -32.3463 -32.3462 -32.3462 -29.9514 -29.9514 -29.9512 -29.9512 -29.9445 -29.9445 -29.9445 -29.9445 -20.1730 -20.1730 -20.1671 -20.1671 -20.0306 -20.0306 -16.7490 -16.7490 -16.5826 -16.5826 -16.5552 -16.5552 -12.0759 -12.0759 -12.0502 -12.0502 -11.7654 -11.7654 -11.7198 -11.7198 -11.6232 -11.6232 -11.6136 -11.6136 -11.4639 -11.4639 -11.4497 -11.4497 -4.9438 -4.9438 -4.9096 -4.9096 -4.7542 -4.7542 -4.1552 -4.1552 -4.0853 -4.0853 -4.0283 -4.0283 -4.0218 -4.0218 -3.9097 -3.9097 -3.8553 -3.8553 0.3232 0.3232 0.3851 0.3851 0.5825 0.5825 0.6547 0.6547 0.6830 0.6830 0.7263 0.7263 0.7729 0.7729 0.8266 0.8266 0.8463 0.8463 0.8981 0.8981 2.2801 2.2801 2.3067 2.3067 2.7764 2.7764 2.9452 2.9452 3.0206 3.0206 3.1255 3.1255 3.1743 3.1743 3.2587 3.2587 3.2892 3.2892 3.3917 3.3917 3.4625 3.4625 3.5499 3.5499 3.5628 3.5628 3.6943 3.6943 8.5377 8.5377 8.6722 8.6722 8.7865 8.7865 8.9026 8.9026 10.0945 10.0945 10.2637 10.2637 10.3842 10.3842 10.5313 10.5313 10.6570 10.6570 10.7678 10.7678 10.9906 10.9906 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 16009 PWs) bands (ev): -56.2810 -56.2810 -56.2810 -56.2810 -44.6881 -44.6881 -32.3463 -32.3463 -32.3462 -32.3462 -29.9514 -29.9514 -29.9512 -29.9512 -29.9446 -29.9446 -29.9445 -29.9445 -20.1735 -20.1735 -20.1674 -20.1674 -20.0305 -20.0305 -16.7490 -16.7490 -16.5826 -16.5826 -16.5553 -16.5553 -12.0638 -12.0638 -12.0429 -12.0429 -11.7711 -11.7711 -11.7053 -11.7053 -11.6529 -11.6529 -11.5942 -11.5942 -11.4684 -11.4684 -11.4522 -11.4522 -4.9654 -4.9654 -4.9224 -4.9224 -4.7584 -4.7584 -4.1789 -4.1789 -4.1191 -4.1191 -4.0627 -4.0627 -4.0125 -4.0125 -3.9070 -3.9070 -3.8552 -3.8552 0.3547 0.3547 0.5080 0.5080 0.5357 0.5357 0.6760 0.6760 0.7213 0.7213 0.7727 0.7727 0.7923 0.7923 0.8827 0.8827 0.8976 0.8976 0.9337 0.9337 2.3584 2.3584 2.3937 2.3937 2.6565 2.6565 2.8586 2.8586 2.9865 2.9865 3.0547 3.0547 3.1302 3.1302 3.2610 3.2610 3.3192 3.3192 3.3931 3.3931 3.4160 3.4160 3.5437 3.5437 3.6244 3.6244 3.6730 3.6730 8.5712 8.5712 8.6405 8.6405 8.7373 8.7373 8.8734 8.8734 10.0345 10.0345 10.1967 10.1967 10.2041 10.2041 10.3274 10.3274 10.6248 10.6248 10.6503 10.6503 10.6644 10.6644 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2608 ( 15988 PWs) bands (ev): -56.2810 -56.2810 -56.2810 -56.2810 -44.6881 -44.6881 -32.3463 -32.3463 -32.3462 -32.3462 -29.9514 -29.9514 -29.9512 -29.9512 -29.9445 -29.9445 -29.9445 -29.9445 -20.1730 -20.1730 -20.1672 -20.1672 -20.0306 -20.0306 -16.7490 -16.7490 -16.5826 -16.5826 -16.5552 -16.5552 -12.0680 -12.0680 -12.0565 -12.0565 -11.7758 -11.7758 -11.7032 -11.7032 -11.6498 -11.6498 -11.5942 -11.5942 -11.4646 -11.4646 -11.4496 -11.4496 -4.9463 -4.9463 -4.9038 -4.9038 -4.7554 -4.7554 -4.1431 -4.1431 -4.0804 -4.0804 -4.0569 -4.0569 -4.0123 -4.0123 -3.9103 -3.9103 -3.8556 -3.8556 0.3614 0.3614 0.4257 0.4257 0.5177 0.5177 0.6256 0.6256 0.6589 0.6589 0.7061 0.7061 0.7922 0.7922 0.8426 0.8426 0.8647 0.8647 0.8920 0.8920 2.2963 2.2963 2.3466 2.3466 2.7554 2.7554 2.9363 2.9363 3.0053 3.0053 3.1041 3.1041 3.1555 3.1555 3.2203 3.2203 3.3446 3.3446 3.4262 3.4262 3.4976 3.4976 3.5440 3.5440 3.5928 3.5928 3.6246 3.6246 8.6198 8.6198 8.6584 8.6584 8.7560 8.7560 8.8436 8.8436 10.0381 10.0381 10.2967 10.2967 10.4929 10.4929 10.5472 10.5472 10.5791 10.5791 10.6994 10.6994 10.9152 10.9152 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2608 ( 15992 PWs) bands (ev): -56.2810 -56.2810 -56.2810 -56.2810 -44.6881 -44.6881 -32.3464 -32.3464 -32.3462 -32.3462 -29.9515 -29.9515 -29.9511 -29.9511 -29.9445 -29.9445 -29.9444 -29.9444 -20.1774 -20.1774 -20.1647 -20.1647 -20.0305 -20.0305 -16.7490 -16.7490 -16.5825 -16.5825 -16.5553 -16.5553 -12.0915 -12.0915 -12.0730 -12.0730 -11.7280 -11.7280 -11.7082 -11.7082 -11.6148 -11.6148 -11.6027 -11.6027 -11.4747 -11.4747 -11.4435 -11.4435 -4.9958 -4.9958 -4.9099 -4.9099 -4.7465 -4.7465 -4.1936 -4.1936 -4.1393 -4.1393 -4.0644 -4.0644 -4.0410 -4.0410 -3.9068 -3.9068 -3.8431 -3.8431 0.3971 0.3971 0.5477 0.5477 0.6267 0.6267 0.7001 0.7001 0.7292 0.7292 0.7618 0.7618 0.8093 0.8093 0.8150 0.8150 0.8270 0.8270 0.9277 0.9277 2.0903 2.0903 2.2102 2.2102 2.8252 2.8252 2.9026 2.9026 2.9524 2.9524 3.0906 3.0906 3.2118 3.2118 3.2433 3.2433 3.4275 3.4275 3.4731 3.4731 3.5178 3.5178 3.5477 3.5477 3.5912 3.5912 3.7035 3.7035 8.5753 8.5753 8.6884 8.6884 8.7348 8.7348 8.8085 8.8085 9.7903 9.7903 10.2776 10.2776 10.4111 10.4111 10.4353 10.4353 10.5441 10.5441 10.6577 10.6577 10.7913 10.7913 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8099 ev ! total energy = -814.31220209 Ry Harris-Foulkes estimate = -814.31220209 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -427.53209068 Ry hartree contribution = 258.49955813 Ry xc contribution = -171.63426205 Ry ewald contribution = -473.64540748 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Rb3NaxMoO4x2.save init_run : 2.87s CPU 2.99s WALL ( 1 calls) electrons : 92.74s CPU 93.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.35s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 78.82s CPU 79.53s WALL ( 13 calls) sum_band : 12.22s CPU 12.33s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.11s WALL ( 14 calls) newd : 1.50s CPU 1.54s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.16s WALL ( 243 calls) cegterg : 76.90s CPU 77.53s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.86s WALL ( 117 calls) addusdens : 0.99s CPU 1.00s WALL ( 13 calls) Called by *egterg: h_psi : 53.46s CPU 54.06s WALL ( 479 calls) s_psi : 3.60s CPU 3.58s WALL ( 479 calls) g_psi : 0.08s CPU 0.08s WALL ( 353 calls) cdiaghg : 13.08s CPU 13.13s WALL ( 470 calls) cegterg:over : 3.31s CPU 3.28s WALL ( 353 calls) cegterg:upda : 2.32s CPU 2.35s WALL ( 353 calls) cegterg:last : 0.96s CPU 0.95s WALL ( 117 calls) cdiaghg:chol : 0.64s CPU 0.62s WALL ( 470 calls) cdiaghg:inve : 0.44s CPU 0.48s WALL ( 470 calls) cdiaghg:para : 1.02s CPU 0.93s WALL ( 940 calls) Called by h_psi: h_psi:vloc : 46.83s CPU 47.35s WALL ( 479 calls) h_psi:vnl : 6.55s CPU 6.61s WALL ( 479 calls) add_vuspsi : 3.34s CPU 3.32s WALL ( 479 calls) General routines calbec : 4.42s CPU 4.49s WALL ( 596 calls) fft : 0.25s CPU 0.27s WALL ( 418 calls) ffts : 0.07s CPU 0.06s WALL ( 108 calls) fftw : 52.88s CPU 53.64s WALL ( 200068 calls) interpolate : 0.14s CPU 0.13s WALL ( 108 calls) Parallel routines fft_scatter : 26.57s CPU 26.90s WALL ( 200594 calls) PWSCF : 1m41.55s CPU 1m46.59s WALL This run was terminated on: 5:57:13 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=