Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:47:45 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 119 51 13 7239 2049 283 Max 120 52 14 7244 2072 290 Sum 8637 3729 997 521359 148443 20651 bravais-lattice index = 14 lattice parameter (alat) = 14.1011 a.u. unit-cell volume = 2426.2625 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 14.101135 celldm(2)= 1.000000 celldm(3)= 0.865318 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.865318 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.155645 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 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 PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 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 0.3852150), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3852150), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3852150), wk = 0.2962963 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 = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 521359 G-vectors FFT dimensions: ( 108, 108, 96) Smooth grid: 148443 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 534, 192) NL pseudopotentials 1.68 Mb ( 267, 412) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7244) G-vector shells 0.03 Mb ( 3539) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.26 Mb ( 534, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 2.41 Mb ( 412, 2, 192) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 159.86214, renormalised to 160.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 81.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 15.4 secs total energy = -1361.62901992 Ry Harris-Foulkes estimate = -1363.19199285 Ry estimated scf accuracy < 2.10385143 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 4.7 total cpu time spent up to now is 24.4 secs total energy = -1361.85789288 Ry Harris-Foulkes estimate = -1363.31157587 Ry estimated scf accuracy < 3.17793027 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.7 secs total energy = -1362.54341322 Ry Harris-Foulkes estimate = -1362.61644351 Ry estimated scf accuracy < 0.15774669 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-05, avg # of iterations = 6.2 total cpu time spent up to now is 40.4 secs total energy = -1362.57577488 Ry Harris-Foulkes estimate = -1362.58788963 Ry estimated scf accuracy < 0.02727943 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 4.8 total cpu time spent up to now is 48.2 secs total energy = -1362.58072639 Ry Harris-Foulkes estimate = -1362.58346372 Ry estimated scf accuracy < 0.00626899 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-06, avg # of iterations = 5.2 total cpu time spent up to now is 56.3 secs total energy = -1362.58202425 Ry Harris-Foulkes estimate = -1362.58205010 Ry estimated scf accuracy < 0.00010532 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 63.9 secs total energy = -1362.58205901 Ry Harris-Foulkes estimate = -1362.58205733 Ry estimated scf accuracy < 0.00000462 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 71.5 secs total energy = -1362.58206024 Ry Harris-Foulkes estimate = -1362.58206018 Ry estimated scf accuracy < 0.00000039 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 78.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18513 PWs) bands (ev): -79.3419 -79.3419 -79.3418 -79.3418 -48.2156 -48.2156 -48.2156 -48.2156 -44.0425 -44.0425 -44.0425 -44.0425 -43.3328 -43.3328 -43.3328 -43.3328 -20.9986 -20.9986 -20.9923 -20.9923 -20.2664 -20.2664 -20.1553 -20.1553 -20.1553 -20.1553 -20.1396 -20.1396 -18.0376 -18.0376 -17.9825 -17.9825 -17.8107 -17.8107 -17.8107 -17.8107 -17.7019 -17.7019 -17.6972 -17.6972 -17.6779 -17.6779 -17.6658 -17.6658 -15.3939 -15.3939 -15.3362 -15.3362 -5.7131 -5.7131 -5.6912 -5.6912 -5.1345 -5.1345 -5.0977 -5.0977 -4.9534 -4.9534 -4.8906 -4.8906 -4.8709 -4.8709 -4.8237 -4.8237 -4.8125 -4.8125 -4.7272 -4.7272 -4.3627 -4.3627 -4.3098 -4.3098 -4.2081 -4.2081 -4.1649 -4.1649 -4.0575 -4.0575 -3.9726 -3.9726 -3.8259 -3.8259 -3.7706 -3.7706 -1.5409 -1.5409 -1.5377 -1.5377 -1.1239 -1.1239 -1.0557 -1.0557 -0.5588 -0.5588 -0.5523 -0.5523 0.2217 0.2217 0.2381 0.2381 0.2520 0.2520 0.2714 0.2714 0.2974 0.2974 0.3532 0.3532 0.3570 0.3570 0.4184 0.4184 0.7863 0.7863 0.7966 0.7966 1.1139 1.1139 1.1568 1.1568 1.1801 1.1801 1.2057 1.2057 1.2320 1.2320 1.3478 1.3478 1.6706 1.6706 1.6722 1.6722 2.8323 2.8323 2.8720 2.8720 3.0680 3.0680 3.1024 3.1024 3.3028 3.3028 3.3217 3.3217 3.5252 3.5252 3.5769 3.5769 3.9689 3.9689 3.9872 3.9872 4.0587 4.0587 4.0924 4.0924 4.2481 4.2481 4.2644 4.2644 6.7847 6.7847 6.7873 6.7873 8.2812 8.2812 10.3605 10.3605 10.3612 10.3612 10.3745 10.3745 11.2601 11.2601 11.6777 11.6777 11.7236 11.7236 11.7280 11.7280 11.8301 11.8301 12.0725 12.0725 12.4432 12.4432 12.4523 12.4523 12.6980 12.6980 12.7056 12.7056 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3852 ( 18554 PWs) bands (ev): -79.3419 -79.3419 -79.3418 -79.3418 -48.2156 -48.2156 -48.2156 -48.2156 -44.0425 -44.0425 -44.0425 -44.0425 -43.3328 -43.3328 -43.3328 -43.3328 -20.9975 -20.9975 -20.9921 -20.9921 -20.2643 -20.2643 -20.1555 -20.1555 -20.1555 -20.1555 -20.1394 -20.1394 -18.0276 -18.0276 -18.0229 -18.0229 -17.8085 -17.8085 -17.8084 -17.8084 -17.7013 -17.7013 -17.6966 -17.6966 -17.6751 -17.6751 -17.6469 -17.6469 -15.3957 -15.3957 -15.3379 -15.3379 -5.7130 -5.7130 -5.6820 -5.6820 -5.1237 -5.1237 -5.1003 -5.1003 -4.9931 -4.9931 -4.8796 -4.8796 -4.8501 -4.8501 -4.8281 -4.8281 -4.7706 -4.7706 -4.7408 -4.7408 -4.3350 -4.3350 -4.3085 -4.3085 -4.2389 -4.2389 -4.1322 -4.1322 -4.0339 -4.0339 -4.0083 -4.0083 -3.8155 -3.8155 -3.7804 -3.7804 -1.5346 -1.5346 -1.5243 -1.5243 -1.0464 -1.0464 -1.0426 -1.0426 -0.6259 -0.6259 -0.5656 -0.5656 0.1350 0.1350 0.2029 0.2029 0.2131 0.2131 0.2442 0.2442 0.2761 0.2761 0.3733 0.3733 0.3740 0.3740 0.3938 0.3938 0.8476 0.8476 0.8630 0.8630 1.1463 1.1463 1.1884 1.1884 1.1892 1.1892 1.2039 1.2039 1.2159 1.2159 1.3372 1.3372 1.6251 1.6251 1.6253 1.6253 2.8119 2.8119 2.8532 2.8532 2.9364 2.9364 3.0002 3.0002 3.2977 3.2977 3.3136 3.3136 3.5730 3.5730 3.5960 3.5960 3.9909 3.9909 4.0038 4.0038 4.0736 4.0736 4.0931 4.0931 4.2624 4.2624 4.2762 4.2762 6.7604 6.7604 6.7636 6.7636 8.9271 8.9271 10.4826 10.4826 10.7029 10.7029 10.7203 10.7203 10.7744 10.7744 11.6902 11.6902 11.6959 11.6959 11.8203 11.8203 11.9056 11.9056 11.9072 11.9072 12.3310 12.3310 12.3606 12.3606 12.8017 12.8017 12.8142 12.8152 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 18554 PWs) bands (ev): -79.3419 -79.3419 -79.3418 -79.3418 -48.2156 -48.2156 -48.2156 -48.2156 -44.0425 -44.0425 -44.0425 -44.0425 -43.3328 -43.3328 -43.3328 -43.3328 -20.9968 -20.9968 -20.9937 -20.9937 -20.2428 -20.2428 -20.1907 -20.1907 -20.1480 -20.1480 -20.1367 -20.1367 -18.0252 -18.0252 -17.9978 -17.9978 -17.8109 -17.8109 -17.8109 -17.8109 -17.6990 -17.6990 -17.6965 -17.6965 -17.6745 -17.6745 -17.6687 -17.6687 -15.3792 -15.3792 -15.3503 -15.3503 -5.7111 -5.7111 -5.7002 -5.7002 -5.1220 -5.1220 -5.0624 -5.0624 -4.9458 -4.9458 -4.8974 -4.8974 -4.8627 -4.8627 -4.8430 -4.8430 -4.8101 -4.8101 -4.7598 -4.7598 -4.3491 -4.3491 -4.2942 -4.2942 -4.1597 -4.1597 -4.1164 -4.1164 -4.0582 -4.0582 -4.0090 -4.0090 -3.8941 -3.8941 -3.8366 -3.8366 -1.5408 -1.5408 -1.5392 -1.5392 -1.0597 -1.0597 -1.0285 -1.0285 -0.5837 -0.5837 -0.5741 -0.5741 0.2528 0.2528 0.2554 0.2554 0.2773 0.2773 0.2927 0.2927 0.3095 0.3095 0.3216 0.3216 0.4054 0.4054 0.4360 0.4360 0.7421 0.7421 0.7596 0.7596 1.1192 1.1192 1.1238 1.1238 1.1401 1.1401 1.1712 1.1712 1.2547 1.2547 1.3144 1.3144 1.6740 1.6740 1.6748 1.6748 2.9408 2.9408 2.9771 2.9771 3.0682 3.0682 3.0822 3.0822 3.1810 3.1810 3.2026 3.2026 3.5894 3.5894 3.6199 3.6199 3.9860 3.9860 3.9990 3.9990 4.0644 4.0644 4.0831 4.0831 4.2420 4.2420 4.2514 4.2514 6.7887 6.7887 6.7901 6.7901 8.6867 8.6867 9.6273 9.6273 10.2716 10.2716 10.3064 10.3064 11.5218 11.5218 11.6978 11.6978 11.7485 11.7485 11.8062 11.8062 11.9099 11.9099 11.9706 11.9706 12.1682 12.1683 12.3092 12.3092 12.3141 12.3141 12.3566 12.3566 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3852 ( 18592 PWs) bands (ev): -79.3419 -79.3419 -79.3419 -79.3419 -48.2156 -48.2156 -48.2156 -48.2156 -44.0425 -44.0425 -44.0425 -44.0425 -43.3328 -43.3328 -43.3328 -43.3328 -20.9960 -20.9960 -20.9933 -20.9933 -20.2411 -20.2411 -20.1900 -20.1900 -20.1480 -20.1480 -20.1367 -20.1367 -18.0278 -18.0278 -18.0255 -18.0255 -17.8089 -17.8089 -17.8089 -17.8089 -17.7009 -17.7009 -17.6946 -17.6946 -17.6677 -17.6677 -17.6528 -17.6528 -15.3810 -15.3810 -15.3521 -15.3521 -5.7068 -5.7068 -5.6911 -5.6911 -5.1298 -5.1298 -5.0759 -5.0759 -4.9526 -4.9526 -4.8760 -4.8760 -4.8631 -4.8631 -4.8404 -4.8404 -4.7750 -4.7750 -4.7580 -4.7580 -4.3385 -4.3385 -4.2963 -4.2963 -4.1592 -4.1592 -4.1109 -4.1109 -4.0648 -4.0648 -4.0125 -4.0125 -3.8893 -3.8893 -3.8330 -3.8330 -1.5491 -1.5491 -1.5408 -1.5408 -1.0369 -1.0369 -1.0348 -1.0348 -0.5773 -0.5773 -0.5438 -0.5438 0.1987 0.1987 0.2220 0.2220 0.2274 0.2274 0.2627 0.2627 0.2739 0.2739 0.3232 0.3232 0.3973 0.3973 0.4014 0.4014 0.8060 0.8060 0.8169 0.8169 1.1264 1.1264 1.1521 1.1521 1.1914 1.1914 1.1980 1.1980 1.2318 1.2318 1.3072 1.3072 1.6299 1.6299 1.6319 1.6319 2.9215 2.9215 2.9621 2.9621 2.9686 2.9686 2.9874 2.9874 3.1792 3.1792 3.1993 3.1993 3.6171 3.6171 3.6340 3.6340 4.0026 4.0026 4.0107 4.0107 4.0740 4.0740 4.0845 4.0845 4.2558 4.2558 4.2644 4.2644 6.7521 6.7521 6.7552 6.7552 9.2096 9.2096 9.9563 9.9563 10.5134 10.5134 10.5600 10.5600 11.0939 11.0939 11.5061 11.5061 11.6789 11.6789 11.6868 11.6868 11.9295 11.9295 12.1342 12.1343 12.1579 12.1579 12.3618 12.3618 12.4232 12.4233 12.5206 12.5206 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 18586 PWs) bands (ev): -79.3419 -79.3419 -79.3419 -79.3419 -48.2156 -48.2156 -48.2156 -48.2156 -44.0425 -44.0425 -44.0425 -44.0425 -43.3328 -43.3328 -43.3328 -43.3328 -20.9958 -20.9958 -20.9943 -20.9943 -20.2234 -20.2234 -20.1899 -20.1899 -20.1606 -20.1606 -20.1456 -20.1456 -18.0194 -18.0194 -18.0058 -18.0058 -17.8110 -17.8110 -17.8109 -17.8109 -17.6973 -17.6973 -17.6959 -17.6959 -17.6726 -17.6726 -17.6698 -17.6698 -15.3717 -15.3717 -15.3572 -15.3572 -5.7125 -5.7125 -5.7070 -5.7070 -5.0946 -5.0946 -5.0521 -5.0521 -4.9268 -4.9268 -4.8945 -4.8945 -4.8621 -4.8621 -4.8529 -4.8529 -4.8250 -4.8250 -4.7928 -4.7928 -4.3194 -4.3194 -4.2790 -4.2790 -4.1762 -4.1762 -4.0945 -4.0945 -4.0587 -4.0587 -4.0283 -4.0283 -3.9261 -3.9261 -3.8493 -3.8493 -1.5399 -1.5399 -1.5385 -1.5385 -1.0771 -1.0771 -1.0381 -1.0381 -0.5580 -0.5580 -0.5181 -0.5181 0.2631 0.2631 0.2692 0.2692 0.3024 0.3024 0.3163 0.3163 0.3350 0.3350 0.3451 0.3451 0.3811 0.3811 0.4236 0.4236 0.6870 0.6870 0.6891 0.6891 1.1169 1.1169 1.1229 1.1229 1.1410 1.1410 1.1484 1.1484 1.2741 1.2741 1.3050 1.3050 1.6764 1.6764 1.6770 1.6770 2.8581 2.8581 2.9699 2.9699 3.0617 3.0617 3.0721 3.0721 3.1705 3.1705 3.2848 3.2848 3.6098 3.6098 3.6370 3.6370 3.9965 3.9965 4.0045 4.0045 4.0784 4.0784 4.0893 4.0893 4.2481 4.2481 4.2610 4.2610 6.7935 6.7935 6.7945 6.7945 8.9915 8.9915 9.5312 9.5312 10.1027 10.1027 10.2076 10.2076 11.3827 11.3828 11.5560 11.5560 11.7099 11.7099 11.7749 11.7750 11.8847 11.8847 11.9277 11.9277 12.0717 12.0717 12.0894 12.0894 12.3160 12.3162 12.3932 12.3932 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3852 ( 18583 PWs) bands (ev): -79.3419 -79.3419 -79.3419 -79.3419 -48.2156 -48.2156 -48.2156 -48.2156 -44.0425 -44.0425 -44.0425 -44.0425 -43.3328 -43.3328 -43.3328 -43.3328 -20.9952 -20.9952 -20.9938 -20.9938 -20.2218 -20.2218 -20.1884 -20.1884 -20.1610 -20.1610 -20.1457 -20.1457 -18.0286 -18.0286 -18.0275 -18.0275 -17.8089 -17.8089 -17.8086 -17.8086 -17.6980 -17.6980 -17.6935 -17.6935 -17.6648 -17.6648 -17.6565 -17.6565 -15.3735 -15.3735 -15.3590 -15.3590 -5.7043 -5.7043 -5.6964 -5.6964 -5.0984 -5.0984 -5.0484 -5.0484 -4.9553 -4.9553 -4.9025 -4.9025 -4.8552 -4.8552 -4.8455 -4.8455 -4.7764 -4.7764 -4.7676 -4.7676 -4.3209 -4.3209 -4.2670 -4.2670 -4.1903 -4.1903 -4.0967 -4.0967 -4.0708 -4.0708 -4.0369 -4.0369 -3.9296 -3.9296 -3.8502 -3.8502 -1.5422 -1.5422 -1.5238 -1.5238 -1.0426 -1.0426 -1.0354 -1.0354 -0.5522 -0.5522 -0.5303 -0.5303 0.2233 0.2233 0.2365 0.2365 0.2703 0.2703 0.2765 0.2765 0.3082 0.3082 0.3359 0.3359 0.3735 0.3735 0.3967 0.3967 0.7617 0.7617 0.7698 0.7698 1.1174 1.1174 1.1415 1.1415 1.1769 1.1769 1.1817 1.1817 1.2331 1.2331 1.2777 1.2777 1.6366 1.6366 1.6382 1.6382 2.8575 2.8575 2.9564 2.9564 2.9684 2.9684 2.9954 2.9954 3.1696 3.1696 3.2895 3.2895 3.6298 3.6298 3.6488 3.6488 4.0047 4.0047 4.0119 4.0119 4.0813 4.0813 4.0907 4.0907 4.2611 4.2611 4.2737 4.2737 6.7552 6.7552 6.7650 6.7650 9.4013 9.4013 9.8152 9.8152 10.3952 10.3952 10.4423 10.4423 11.1984 11.1984 11.3551 11.3551 11.4318 11.4318 11.6050 11.6050 11.8131 11.8131 11.9893 11.9893 12.1508 12.1508 12.4180 12.4180 12.5305 12.5305 12.6599 12.6599 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6384 ev ! total energy = -1362.58206032 Ry Harris-Foulkes estimate = -1362.58206032 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -801.34676363 Ry hartree contribution = 473.18726372 Ry xc contribution = -274.35273834 Ry ewald contribution = -760.06982207 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Rb3PdF5.save init_run : 3.16s CPU 3.40s WALL ( 1 calls) electrons : 68.92s CPU 71.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.02s CPU 2.07s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 57.37s CPU 57.84s WALL ( 9 calls) sum_band : 8.92s CPU 10.22s WALL ( 9 calls) v_of_rho : 0.23s CPU 0.24s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.22s CPU 0.22s WALL ( 10 calls) newd : 2.30s CPU 3.65s WALL ( 10 calls) mix_rho : 0.13s CPU 0.15s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 114 calls) cegterg : 55.27s CPU 55.73s WALL ( 54 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.66s WALL ( 54 calls) addusdens : 1.44s CPU 2.63s WALL ( 9 calls) Called by *egterg: h_psi : 30.53s CPU 30.94s WALL ( 299 calls) s_psi : 3.78s CPU 3.76s WALL ( 299 calls) g_psi : 0.03s CPU 0.05s WALL ( 239 calls) cdiaghg : 15.10s CPU 15.16s WALL ( 293 calls) cegterg:over : 2.83s CPU 2.81s WALL ( 239 calls) cegterg:upda : 2.25s CPU 2.22s WALL ( 239 calls) cegterg:last : 0.86s CPU 0.87s WALL ( 54 calls) cdiaghg:chol : 0.76s CPU 0.79s WALL ( 293 calls) cdiaghg:inve : 0.58s CPU 0.61s WALL ( 293 calls) cdiaghg:para : 1.28s CPU 1.24s WALL ( 586 calls) Called by h_psi: h_psi:vloc : 23.78s CPU 24.20s WALL ( 299 calls) h_psi:vnl : 6.60s CPU 6.63s WALL ( 299 calls) add_vuspsi : 3.33s CPU 3.34s WALL ( 299 calls) General routines calbec : 4.49s CPU 4.51s WALL ( 353 calls) fft : 0.58s CPU 0.62s WALL ( 294 calls) ffts : 0.03s CPU 0.04s WALL ( 76 calls) fftw : 25.77s CPU 26.23s WALL ( 129372 calls) interpolate : 0.19s CPU 0.19s WALL ( 76 calls) Parallel routines fft_scatter : 15.68s CPU 15.97s WALL ( 129742 calls) PWSCF : 1m17.91s CPU 1m23.16s WALL This run was terminated on: 17:49: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=