Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20: 5:38 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 90 35 9 5640 1395 198 Max 91 36 10 5645 1419 206 Sum 6489 2567 707 406243 101329 14565 bravais-lattice index = 14 lattice parameter (alat) = 14.8713 a.u. unit-cell volume = 2756.3674 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 14.871305 celldm(2)= 1.000000 celldm(3)= 1.108703 celldm(4)= 0.428446 celldm(5)= 0.428446 celldm(6)= 0.492034 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.492034 0.870576 0.000000 ) a(3) = ( 0.475020 0.277166 0.962682 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.565182 -0.330712 ) b(2) = ( 0.000000 1.148665 -0.330712 ) b(3) = ( 0.000000 0.000000 1.038764 ) PseudoPot. # 1 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. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Rb 9.00 85.46780 Rb( 1.00) I 7.00 126.90450 I( 1.00) Au 11.00 196.96660 Au( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 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 0.3462547), wk = 0.0740741 k( 3) = ( 0.0000000 0.3828882 -0.1102373), wk = 0.0740741 k( 4) = ( 0.0000000 0.3828882 0.2360174), wk = 0.0740741 k( 5) = ( 0.0000000 0.3828882 -0.4564920), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1883939 -0.1102373), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1883939 0.2360174), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1883939 -0.4564920), wk = 0.0740741 k( 9) = ( 0.3333333 0.1944943 -0.2204746), wk = 0.0740741 k( 10) = ( 0.3333333 0.1944943 0.1257801), wk = 0.0740741 k( 11) = ( 0.3333333 0.1944943 -0.5667293), wk = 0.0740741 k( 12) = ( 0.3333333 -0.5712821 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.5712821 0.3462547), wk = 0.0740741 k( 14) = ( 0.3333333 -0.5712821 -0.3462547), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 406243 G-vectors FFT dimensions: ( 100, 100, 120) Smooth grid: 101329 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 352, 98) NL pseudopotentials 0.91 Mb ( 176, 340) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5644) G-vector shells 0.04 Mb ( 5570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 352, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.02 Mb ( 340, 2, 98) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 81.95361, renormalised to 82.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 69.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 4.6 total cpu time spent up to now is 25.3 secs total energy = -489.09254837 Ry Harris-Foulkes estimate = -489.47841750 Ry estimated scf accuracy < 0.49268202 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 4.1 total cpu time spent up to now is 33.8 secs total energy = -489.16956368 Ry Harris-Foulkes estimate = -489.66916142 Ry estimated scf accuracy < 1.09774873 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 41.2 secs total energy = -489.35865360 Ry Harris-Foulkes estimate = -489.37528399 Ry estimated scf accuracy < 0.03152128 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-05, avg # of iterations = 6.0 total cpu time spent up to now is 50.2 secs total energy = -489.36774697 Ry Harris-Foulkes estimate = -489.37306745 Ry estimated scf accuracy < 0.01402511 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.1 total cpu time spent up to now is 57.0 secs total energy = -489.37074482 Ry Harris-Foulkes estimate = -489.37111481 Ry estimated scf accuracy < 0.00099387 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 7.4 total cpu time spent up to now is 66.7 secs total energy = -489.37092371 Ry Harris-Foulkes estimate = -489.37095859 Ry estimated scf accuracy < 0.00009001 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.1 total cpu time spent up to now is 73.8 secs total energy = -489.37094650 Ry Harris-Foulkes estimate = -489.37094748 Ry estimated scf accuracy < 0.00000382 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 4.0 total cpu time spent up to now is 82.5 secs total energy = -489.37094802 Ry Harris-Foulkes estimate = -489.37094839 Ry estimated scf accuracy < 0.00000100 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 89.1 secs total energy = -489.37094820 Ry Harris-Foulkes estimate = -489.37094822 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 97.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12663 PWs) bands (ev): -22.6138 -22.6138 -22.6132 -22.6132 -8.9919 -8.9919 -8.3825 -8.3825 -8.3788 -8.3788 -8.2586 -8.2586 -8.2133 -8.2133 -8.1272 -8.1272 -7.3016 -7.3016 -7.2966 -7.2966 -6.4450 -6.4450 -6.4285 -6.4285 -6.4279 -6.4279 -6.4241 -6.4241 -2.0755 -2.0755 -2.0447 -2.0447 -1.4836 -1.4836 -1.1519 -1.1519 -0.9050 -0.9050 -0.3837 -0.3837 -0.2057 -0.2057 -0.0921 -0.0921 0.0803 0.0803 0.3894 0.3894 0.6211 0.6211 0.7311 0.7311 0.8796 0.8796 1.3955 1.3955 1.7484 1.7484 1.8244 1.8244 1.9731 1.9731 1.9922 1.9922 2.1806 2.1806 2.3346 2.3346 2.5221 2.5221 2.6395 2.6395 2.8444 2.8444 2.8490 2.8490 3.1432 3.1432 3.2997 3.2997 3.4867 3.4867 4.9945 4.9945 6.2016 6.2016 7.2145 7.2145 7.4055 7.4055 7.8432 7.8432 8.1559 8.1559 8.4396 8.4396 8.9379 8.9382 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 0.0000 0.0000 0.0000 0.0000 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 0.3463 ( 12691 PWs) bands (ev): -22.6137 -22.6137 -22.6134 -22.6134 -8.9394 -8.9394 -8.5716 -8.5716 -8.2677 -8.2677 -8.2409 -8.2409 -8.2180 -8.2180 -8.1285 -8.1285 -7.2991 -7.2991 -7.2948 -7.2948 -6.4410 -6.4410 -6.4296 -6.4296 -6.4232 -6.4232 -6.4217 -6.4217 -2.0470 -2.0470 -1.8856 -1.8856 -1.4392 -1.4392 -1.1318 -1.1318 -0.9675 -0.9675 -0.5052 -0.5052 -0.2871 -0.2871 -0.1399 -0.1399 -0.0391 -0.0391 0.2246 0.2246 0.4340 0.4340 0.9930 0.9930 1.2872 1.2872 1.4351 1.4351 1.6319 1.6319 1.7754 1.7754 1.8883 1.8883 2.1429 2.1429 2.2568 2.2568 2.3192 2.3192 2.4108 2.4108 2.5714 2.5714 2.7175 2.7175 2.9124 2.9124 3.1109 3.1109 3.3158 3.3158 3.4013 3.4013 4.6641 4.6641 6.3243 6.3243 7.3212 7.3212 7.8272 7.8272 8.2161 8.2161 8.5062 8.5062 8.9507 8.9507 8.9970 8.9971 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 0.0000 0.0000 0.0000 0.0000 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 0.3829-0.1102 ( 12652 PWs) bands (ev): -22.6137 -22.6137 -22.6134 -22.6134 -8.8985 -8.8985 -8.5209 -8.5209 -8.3362 -8.3362 -8.2741 -8.2741 -8.2443 -8.2443 -8.1511 -8.1511 -7.2879 -7.2879 -7.2829 -7.2829 -6.4295 -6.4295 -6.4257 -6.4257 -6.4144 -6.4144 -6.4086 -6.4086 -2.0927 -2.0927 -1.7762 -1.7762 -1.4293 -1.4293 -1.1465 -1.1465 -0.9456 -0.9456 -0.4566 -0.4566 -0.2669 -0.2669 -0.1178 -0.1178 0.0474 0.0474 0.2529 0.2529 0.4030 0.4030 0.9335 0.9335 1.1894 1.1894 1.4567 1.4567 1.6481 1.6481 1.8124 1.8124 1.9715 1.9715 2.0573 2.0573 2.1977 2.1977 2.3044 2.3044 2.4580 2.4580 2.5512 2.5512 2.7017 2.7017 2.8683 2.8683 3.0296 3.0296 3.0961 3.0961 3.3439 3.3439 4.3392 4.3392 6.3748 6.3748 7.2866 7.2866 7.9505 7.9505 8.2959 8.2959 8.5675 8.5675 8.7565 8.7565 9.0736 9.0736 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 0.0000 0.0000 0.0000 0.0000 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 0.3829 0.2360 ( 12668 PWs) bands (ev): -22.6137 -22.6137 -22.6134 -22.6134 -8.8931 -8.8931 -8.5234 -8.5234 -8.3541 -8.3541 -8.2882 -8.2882 -8.2092 -8.2092 -8.1605 -8.1605 -7.2888 -7.2888 -7.2810 -7.2810 -6.4318 -6.4318 -6.4246 -6.4246 -6.4127 -6.4127 -6.4050 -6.4050 -2.1438 -2.1438 -1.7556 -1.7556 -1.4984 -1.4984 -1.1652 -1.1652 -0.8676 -0.8676 -0.4330 -0.4330 -0.2519 -0.2519 -0.0609 -0.0609 0.1883 0.1883 0.3741 0.3741 0.7339 0.7339 0.7834 0.7834 0.9857 0.9857 1.3749 1.3749 1.5700 1.5700 1.7082 1.7082 1.8409 1.8409 1.9922 1.9922 2.1406 2.1406 2.2506 2.2506 2.4105 2.4105 2.4922 2.4922 2.7258 2.7258 2.8279 2.8279 2.9334 2.9334 3.0754 3.0754 3.3449 3.3449 4.7720 4.7720 6.6228 6.6228 7.7728 7.7728 7.9424 7.9424 8.2784 8.2784 8.4712 8.4712 8.9025 8.9025 9.1020 9.1020 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 0.0000 0.0000 0.0000 0.0000 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 0.3829-0.4565 ( 12639 PWs) bands (ev): -22.6136 -22.6136 -22.6134 -22.6134 -8.8644 -8.8644 -8.5869 -8.5869 -8.3404 -8.3404 -8.2731 -8.2731 -8.2128 -8.2128 -8.1536 -8.1536 -7.2878 -7.2878 -7.2817 -7.2817 -6.4314 -6.4314 -6.4236 -6.4236 -6.4102 -6.4102 -6.4069 -6.4069 -2.1398 -2.1398 -1.7290 -1.7290 -1.4321 -1.4321 -1.1664 -1.1664 -0.9459 -0.9459 -0.4246 -0.4246 -0.2068 -0.2068 -0.1034 -0.1034 0.1246 0.1246 0.3586 0.3586 0.5197 0.5197 0.9127 0.9127 1.2739 1.2739 1.3878 1.3878 1.5153 1.5153 1.6925 1.6925 1.8386 1.8386 1.9790 1.9790 2.1183 2.1183 2.2378 2.2378 2.3898 2.3898 2.4891 2.4891 2.6686 2.6686 2.7916 2.7916 3.0000 3.0000 3.0841 3.0841 3.1764 3.1764 4.7153 4.7153 7.0083 7.0083 7.3127 7.3127 8.4661 8.4661 8.6601 8.6601 8.7737 8.7737 9.1080 9.1080 9.1969 9.1969 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1884-0.1102 ( 12652 PWs) bands (ev): -22.6137 -22.6137 -22.6134 -22.6134 -8.8985 -8.8985 -8.5209 -8.5209 -8.3362 -8.3362 -8.2741 -8.2741 -8.2443 -8.2443 -8.1511 -8.1511 -7.2879 -7.2879 -7.2829 -7.2829 -6.4295 -6.4295 -6.4257 -6.4257 -6.4144 -6.4144 -6.4086 -6.4086 -2.0927 -2.0927 -1.7762 -1.7762 -1.4293 -1.4293 -1.1465 -1.1465 -0.9456 -0.9456 -0.4566 -0.4566 -0.2669 -0.2669 -0.1178 -0.1178 0.0474 0.0474 0.2529 0.2529 0.4030 0.4030 0.9335 0.9335 1.1894 1.1894 1.4567 1.4567 1.6481 1.6481 1.8124 1.8124 1.9715 1.9715 2.0573 2.0573 2.1977 2.1977 2.3044 2.3044 2.4580 2.4580 2.5512 2.5512 2.7017 2.7017 2.8683 2.8683 3.0296 3.0296 3.0961 3.0961 3.3439 3.3439 4.3392 4.3392 6.3748 6.3748 7.2866 7.2866 7.9505 7.9505 8.2959 8.2959 8.5675 8.5675 8.7565 8.7565 9.0736 9.0736 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1884 0.2360 ( 12668 PWs) bands (ev): -22.6137 -22.6137 -22.6134 -22.6134 -8.8931 -8.8931 -8.5234 -8.5234 -8.3541 -8.3541 -8.2882 -8.2882 -8.2092 -8.2092 -8.1605 -8.1605 -7.2888 -7.2888 -7.2810 -7.2810 -6.4318 -6.4318 -6.4246 -6.4246 -6.4127 -6.4127 -6.4050 -6.4050 -2.1438 -2.1438 -1.7556 -1.7556 -1.4984 -1.4984 -1.1652 -1.1652 -0.8676 -0.8676 -0.4330 -0.4330 -0.2519 -0.2519 -0.0609 -0.0609 0.1883 0.1883 0.3741 0.3741 0.7339 0.7339 0.7834 0.7834 0.9857 0.9857 1.3749 1.3749 1.5700 1.5700 1.7082 1.7082 1.8409 1.8409 1.9922 1.9922 2.1406 2.1406 2.2506 2.2506 2.4105 2.4105 2.4922 2.4922 2.7258 2.7258 2.8279 2.8279 2.9334 2.9334 3.0754 3.0754 3.3449 3.3449 4.7720 4.7720 6.6228 6.6228 7.7728 7.7728 7.9424 7.9424 8.2784 8.2784 8.4712 8.4712 8.9025 8.9025 9.1020 9.1020 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1884-0.4565 ( 12639 PWs) bands (ev): -22.6136 -22.6136 -22.6134 -22.6134 -8.8644 -8.8644 -8.5869 -8.5869 -8.3404 -8.3404 -8.2731 -8.2731 -8.2128 -8.2128 -8.1536 -8.1536 -7.2878 -7.2878 -7.2817 -7.2817 -6.4314 -6.4314 -6.4236 -6.4236 -6.4102 -6.4102 -6.4069 -6.4069 -2.1398 -2.1398 -1.7290 -1.7290 -1.4321 -1.4321 -1.1664 -1.1664 -0.9459 -0.9459 -0.4246 -0.4246 -0.2068 -0.2068 -0.1034 -0.1034 0.1246 0.1246 0.3586 0.3586 0.5197 0.5197 0.9127 0.9127 1.2739 1.2739 1.3878 1.3878 1.5153 1.5153 1.6925 1.6925 1.8386 1.8386 1.9790 1.9790 2.1183 2.1183 2.2378 2.2378 2.3898 2.3898 2.4891 2.4891 2.6686 2.6686 2.7916 2.7916 3.0000 3.0000 3.0841 3.0841 3.1764 3.1764 4.7153 4.7153 7.0083 7.0083 7.3127 7.3127 8.4661 8.4661 8.6601 8.6601 8.7737 8.7737 9.1080 9.1080 9.1969 9.1969 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 0.0000 0.0000 0.0000 0.0000 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 0.1945-0.2205 ( 12663 PWs) bands (ev): -22.6136 -22.6136 -22.6134 -22.6134 -8.9390 -8.9390 -8.4501 -8.4501 -8.3717 -8.3717 -8.2879 -8.2879 -8.1998 -8.1998 -8.1745 -8.1745 -7.2902 -7.2902 -7.2758 -7.2758 -6.4287 -6.4287 -6.4238 -6.4238 -6.4122 -6.4122 -6.4023 -6.4023 -2.0583 -2.0583 -1.9740 -1.9740 -1.4101 -1.4101 -1.1666 -1.1666 -0.9872 -0.9872 -0.3115 -0.3115 -0.1633 -0.1633 -0.0900 -0.0900 0.1486 0.1486 0.3055 0.3055 0.5436 0.5436 0.8464 0.8464 1.1762 1.1762 1.3382 1.3382 1.4363 1.4363 1.6903 1.6903 1.8690 1.8690 1.9306 1.9306 2.1843 2.1843 2.2946 2.2946 2.4324 2.4324 2.5573 2.5573 2.6429 2.6429 2.8662 2.8662 3.0222 3.0222 3.2126 3.2126 3.4071 3.4071 4.9682 4.9682 6.4352 6.4352 7.7788 7.7788 8.0743 8.0743 8.3012 8.3012 8.5851 8.5851 8.6705 8.6705 8.8747 8.8747 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 0.0000 0.0000 0.0000 0.0000 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 0.1945 0.1258 ( 12668 PWs) bands (ev): -22.6137 -22.6137 -22.6134 -22.6134 -8.9302 -8.9302 -8.5227 -8.5227 -8.3028 -8.3028 -8.2774 -8.2774 -8.2056 -8.2056 -8.1811 -8.1811 -7.2882 -7.2882 -7.2790 -7.2790 -6.4303 -6.4303 -6.4247 -6.4247 -6.4127 -6.4127 -6.4013 -6.4013 -2.0460 -2.0460 -1.8742 -1.8742 -1.4274 -1.4274 -1.1435 -1.1435 -0.9538 -0.9538 -0.4748 -0.4748 -0.2664 -0.2664 -0.1047 -0.1047 -0.0588 -0.0588 0.2682 0.2682 0.3695 0.3695 0.9750 0.9750 1.0810 1.0810 1.4449 1.4449 1.6010 1.6010 1.7844 1.7844 1.9047 1.9047 2.0075 2.0075 2.2281 2.2281 2.3829 2.3829 2.4804 2.4804 2.6190 2.6190 2.7594 2.7594 2.9495 2.9495 3.1935 3.1935 3.3025 3.3025 3.4587 3.4587 4.5941 4.5941 6.0422 6.0422 6.7771 6.7771 7.9172 7.9172 8.1335 8.1335 8.6559 8.6559 8.7268 8.7268 9.0605 9.0605 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 0.0000 0.0000 0.0000 0.0000 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 0.1945-0.5667 ( 12677 PWs) bands (ev): -22.6135 -22.6135 -22.6135 -22.6135 -8.9034 -8.9034 -8.5758 -8.5758 -8.2930 -8.2930 -8.2688 -8.2688 -8.2037 -8.2037 -8.1817 -8.1817 -7.2863 -7.2863 -7.2793 -7.2793 -6.4280 -6.4280 -6.4232 -6.4232 -6.4097 -6.4097 -6.4031 -6.4031 -2.0461 -2.0461 -1.8448 -1.8448 -1.4984 -1.4984 -1.1439 -1.1439 -0.8866 -0.8866 -0.4818 -0.4818 -0.2753 -0.2753 -0.0621 -0.0621 -0.0361 -0.0361 0.3404 0.3404 0.7416 0.7416 0.8311 0.8311 1.0217 1.0217 1.3614 1.3614 1.5591 1.5591 1.6757 1.6757 1.8321 1.8321 1.9325 1.9325 2.1450 2.1450 2.3052 2.3052 2.4457 2.4457 2.6094 2.6094 2.6792 2.6792 2.8844 2.8844 3.1989 3.1989 3.2675 3.2675 3.3749 3.3749 4.6010 4.6010 6.6140 6.6140 7.1667 7.1667 8.3761 8.3761 8.5175 8.5175 8.6542 8.6542 9.1054 9.1054 9.1468 9.1468 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5713 0.0000 ( 12636 PWs) bands (ev): -22.6135 -22.6135 -22.6135 -22.6135 -8.8588 -8.8588 -8.5625 -8.5625 -8.3488 -8.3488 -8.2640 -8.2640 -8.2552 -8.2552 -8.1682 -8.1682 -7.2843 -7.2843 -7.2723 -7.2723 -6.4240 -6.4240 -6.4198 -6.4198 -6.4083 -6.4083 -6.3983 -6.3983 -2.0921 -2.0921 -1.7420 -1.7420 -1.4896 -1.4896 -1.1520 -1.1520 -0.8753 -0.8753 -0.4494 -0.4494 -0.2637 -0.2637 -0.0671 -0.0671 0.0640 0.0640 0.3619 0.3619 0.7509 0.7509 0.8281 0.8281 0.9831 0.9831 1.3654 1.3654 1.6190 1.6190 1.6784 1.6784 1.8102 1.8102 2.0303 2.0303 2.0820 2.0820 2.2869 2.2869 2.4378 2.4378 2.4991 2.4991 2.6387 2.6387 2.7971 2.7971 3.0257 3.0257 3.2002 3.2002 3.2986 3.2986 4.3183 4.3183 6.9623 6.9623 7.1992 7.1992 8.4818 8.4818 8.5988 8.5988 8.9934 8.9934 9.0489 9.0489 9.2407 9.2408 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5713 0.3463 ( 12666 PWs) bands (ev): -22.6136 -22.6136 -22.6134 -22.6134 -8.8562 -8.8562 -8.5646 -8.5646 -8.3614 -8.3614 -8.3028 -8.3028 -8.2046 -8.2046 -8.1662 -8.1662 -7.2842 -7.2842 -7.2733 -7.2733 -6.4272 -6.4272 -6.4194 -6.4194 -6.4082 -6.4082 -6.3951 -6.3951 -2.1374 -2.1374 -1.7254 -1.7254 -1.4243 -1.4243 -1.1720 -1.1720 -0.9397 -0.9397 -0.4077 -0.4077 -0.1997 -0.1997 -0.0966 -0.0966 0.1597 0.1597 0.3191 0.3191 0.5143 0.5143 0.8971 0.8971 1.1944 1.1944 1.3883 1.3883 1.4767 1.4767 1.6794 1.6794 1.8201 1.8201 1.9847 1.9847 2.1405 2.1405 2.3159 2.3159 2.3753 2.3753 2.4881 2.4881 2.6539 2.6539 2.8267 2.8267 2.9314 2.9314 3.0728 3.0728 3.2862 3.2862 4.7109 4.7109 6.6996 6.6996 7.1638 7.1638 8.3996 8.3996 8.6672 8.6672 8.9192 8.9192 9.0486 9.0486 9.1367 9.1367 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5713-0.3463 ( 12666 PWs) bands (ev): -22.6136 -22.6136 -22.6134 -22.6134 -8.8562 -8.8562 -8.5646 -8.5646 -8.3614 -8.3614 -8.3028 -8.3028 -8.2046 -8.2046 -8.1662 -8.1662 -7.2842 -7.2842 -7.2733 -7.2733 -6.4272 -6.4272 -6.4194 -6.4194 -6.4082 -6.4082 -6.3951 -6.3951 -2.1374 -2.1374 -1.7254 -1.7254 -1.4243 -1.4243 -1.1720 -1.1720 -0.9397 -0.9397 -0.4077 -0.4077 -0.1997 -0.1997 -0.0966 -0.0966 0.1597 0.1597 0.3191 0.3191 0.5143 0.5143 0.8971 0.8971 1.1944 1.1944 1.3883 1.3883 1.4767 1.4767 1.6794 1.6794 1.8201 1.8201 1.9847 1.9847 2.1405 2.1405 2.3159 2.3159 2.3753 2.3753 2.4881 2.4881 2.6539 2.6539 2.8267 2.8267 2.9314 2.9314 3.0728 3.0728 3.2862 3.2862 4.7109 4.7109 6.6996 6.6996 7.1638 7.1638 8.3996 8.3996 8.6672 8.6672 8.9192 8.9192 9.0486 9.0486 9.1367 9.1367 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 0.0000 0.0000 0.0000 0.0000 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 3.7836 ev ! total energy = -489.37094822 Ry Harris-Foulkes estimate = -489.37094822 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.62862821 Ry hartree contribution = 91.67716568 Ry xc contribution = -196.99525815 Ry ewald contribution = -280.42422753 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbAuI3.save init_run : 3.39s CPU 3.64s WALL ( 1 calls) electrons : 82.88s CPU 89.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.04s WALL ( 1 calls) potinit : 0.28s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 67.19s CPU 67.88s WALL ( 11 calls) sum_band : 12.21s CPU 13.81s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.19s CPU 0.19s WALL ( 11 calls) newd : 3.32s CPU 4.87s WALL ( 11 calls) mix_rho : 0.11s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 322 calls) cegterg : 64.45s CPU 65.07s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.78s WALL ( 154 calls) addusdens : 2.40s CPU 3.89s WALL ( 11 calls) Called by *egterg: h_psi : 40.22s CPU 40.81s WALL ( 817 calls) s_psi : 3.39s CPU 3.38s WALL ( 817 calls) g_psi : 0.07s CPU 0.06s WALL ( 649 calls) cdiaghg : 15.90s CPU 15.95s WALL ( 789 calls) cegterg:over : 2.56s CPU 2.59s WALL ( 649 calls) cegterg:upda : 1.92s CPU 1.93s WALL ( 649 calls) cegterg:last : 0.58s CPU 0.61s WALL ( 154 calls) cdiaghg:chol : 0.75s CPU 0.72s WALL ( 789 calls) cdiaghg:inve : 0.51s CPU 0.51s WALL ( 789 calls) cdiaghg:para : 1.04s CPU 1.02s WALL ( 1578 calls) Called by h_psi: h_psi:vloc : 32.79s CPU 33.37s WALL ( 817 calls) h_psi:vnl : 7.32s CPU 7.33s WALL ( 817 calls) add_vuspsi : 3.78s CPU 3.87s WALL ( 817 calls) General routines calbec : 4.72s CPU 4.64s WALL ( 971 calls) fft : 0.70s CPU 0.68s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 35.72s CPU 36.37s WALL ( 200788 calls) interpolate : 0.16s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 21.64s CPU 22.13s WALL ( 201211 calls) PWSCF : 1m32.47s CPU 1m42.01s WALL This run was terminated on: 20: 7:20 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=