Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:52:42 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 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 29 8 2034 1209 179 Max 42 30 9 2039 1232 184 Sum 2963 2107 593 146629 87847 13035 bravais-lattice index = 14 lattice parameter (alat) = 13.1166 a.u. unit-cell volume = 2082.4710 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 13.116588 celldm(2)= 0.835614 celldm(3)= 1.150843 celldm(4)= 0.281337 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 0.835614 0.000000 ) a(3) = ( 0.000000 0.323774 1.104359 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.196724 -0.350854 ) b(3) = ( 0.000000 0.000000 0.905502 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 Ge 4.00 72.64000 Ge( 1.00) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3018341), wk = 0.0555556 k( 3) = ( 0.0000000 0.2991810 -0.0877134), wk = 0.0555556 k( 4) = ( 0.0000000 0.2991810 0.2141207), wk = 0.0555556 k( 5) = ( 0.0000000 0.2991810 -0.3895476), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5983621 0.1754269), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5983621 0.4772610), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3018341), wk = 0.1111111 k( 10) = ( 0.3333333 0.2991810 -0.0877134), wk = 0.1111111 k( 11) = ( 0.3333333 0.2991810 0.2141207), wk = 0.1111111 k( 12) = ( 0.3333333 0.2991810 -0.3895476), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5983621 0.1754269), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5983621 0.4772610), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 146629 G-vectors FFT dimensions: ( 72, 60, 80) Smooth grid: 87847 G-vectors FFT dimensions: ( 60, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 308, 82) NL pseudopotentials 0.70 Mb ( 154, 300) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2036) G-vector shells 0.02 Mb ( 1999) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 308, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.75 Mb ( 300, 2, 82) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 67.95286, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.35E-04, avg # of iterations = 2.1 total cpu time spent up to now is 14.2 secs total energy = -350.42801789 Ry Harris-Foulkes estimate = -350.63794428 Ry estimated scf accuracy < 0.31799711 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-04, avg # of iterations = 3.5 total cpu time spent up to now is 20.2 secs total energy = -350.48449784 Ry Harris-Foulkes estimate = -350.61450471 Ry estimated scf accuracy < 0.25115211 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 2.1 total cpu time spent up to now is 25.2 secs total energy = -350.54493561 Ry Harris-Foulkes estimate = -350.55117359 Ry estimated scf accuracy < 0.01360616 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 3.2 total cpu time spent up to now is 30.7 secs total energy = -350.54807594 Ry Harris-Foulkes estimate = -350.54847536 Ry estimated scf accuracy < 0.00116393 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 4.1 total cpu time spent up to now is 36.7 secs total energy = -350.54833758 Ry Harris-Foulkes estimate = -350.54837991 Ry estimated scf accuracy < 0.00010369 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41.5 secs total energy = -350.54836492 Ry Harris-Foulkes estimate = -350.54836514 Ry estimated scf accuracy < 0.00000418 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 46.3 secs total energy = -350.54836621 Ry Harris-Foulkes estimate = -350.54836606 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 2.1 total cpu time spent up to now is 51.5 secs total energy = -350.54836629 Ry Harris-Foulkes estimate = -350.54836628 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 56.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11009 PWs) bands (ev): -23.0968 -23.0968 -23.0948 -23.0948 -12.7468 -12.7468 -12.6287 -12.6287 -12.0089 -12.0089 -11.9499 -11.9499 -11.9317 -11.9317 -11.9101 -11.9101 -7.8078 -7.8078 -7.8067 -7.8067 -6.9686 -6.9686 -6.9502 -6.9502 -6.9269 -6.9269 -6.9229 -6.9229 -5.0928 -5.0928 -4.8995 -4.8995 -1.8254 -1.8254 -1.8225 -1.8225 -1.6696 -1.6696 -1.2427 -1.2427 -1.1145 -1.1145 -0.5751 -0.5751 -0.3458 -0.3458 -0.1747 -0.1747 -0.1284 -0.1284 0.0226 0.0226 0.1441 0.1441 0.2891 0.2891 0.5106 0.5106 0.6032 0.6032 0.7206 0.7206 0.7919 0.7919 1.1490 1.1490 1.3251 1.3251 5.7489 5.7489 6.2055 6.2055 6.4864 6.4864 7.4182 7.4182 7.6968 7.6968 7.8983 7.8983 7.9523 7.9523 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 0.0000 0.0000 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 0.3018 ( 10960 PWs) bands (ev): -23.0965 -23.0965 -23.0951 -23.0951 -12.7241 -12.7241 -12.6636 -12.6636 -12.0000 -12.0000 -11.9410 -11.9410 -11.9262 -11.9262 -11.9192 -11.9192 -7.8089 -7.8089 -7.8067 -7.8067 -6.9689 -6.9689 -6.9488 -6.9488 -6.9330 -6.9330 -6.9187 -6.9187 -5.0564 -5.0564 -4.9283 -4.9283 -1.8491 -1.8491 -1.8162 -1.8162 -1.5560 -1.5560 -1.2908 -1.2908 -1.2312 -1.2312 -0.6682 -0.6682 -0.3533 -0.3533 -0.2246 -0.2246 -0.0278 -0.0278 0.0364 0.0364 0.2680 0.2680 0.3197 0.3197 0.4831 0.4831 0.5117 0.5117 0.7344 0.7344 0.7708 0.7708 1.1283 1.1283 1.4551 1.4551 5.7938 5.7938 6.0038 6.0038 6.4074 6.4074 7.5505 7.5505 7.7891 7.7891 7.8318 7.8318 8.1057 8.1057 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 0.0000 0.0000 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 0.2992-0.0877 ( 10972 PWs) bands (ev): -23.0962 -23.0962 -23.0948 -23.0948 -12.7125 -12.7125 -12.6221 -12.6221 -11.9913 -11.9913 -11.9878 -11.9878 -11.9497 -11.9497 -11.9211 -11.9211 -7.8089 -7.8089 -7.8080 -7.8080 -6.9682 -6.9682 -6.9494 -6.9494 -6.9434 -6.9434 -6.9239 -6.9239 -5.2035 -5.2035 -5.0256 -5.0256 -1.6105 -1.6105 -1.5692 -1.5692 -1.5156 -1.5156 -1.1786 -1.1786 -1.1382 -1.1382 -0.5636 -0.5636 -0.5079 -0.5079 -0.2279 -0.2279 -0.1457 -0.1457 -0.0614 -0.0614 0.2545 0.2545 0.3997 0.3997 0.4731 0.4731 0.5387 0.5387 0.7517 0.7517 0.7767 0.7767 1.3995 1.3995 1.4832 1.4832 5.7035 5.7035 5.9905 5.9905 6.4136 6.4136 6.5961 6.5961 6.7271 6.7271 7.7367 7.7367 7.9892 7.9892 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 0.0000 0.0000 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 0.2992 0.2141 ( 10942 PWs) bands (ev): -23.0961 -23.0961 -23.0949 -23.0949 -12.7063 -12.7063 -12.6254 -12.6254 -11.9968 -11.9968 -11.9894 -11.9894 -11.9468 -11.9468 -11.9228 -11.9228 -7.8080 -7.8080 -7.8042 -7.8042 -6.9675 -6.9675 -6.9464 -6.9464 -6.9357 -6.9357 -6.9199 -6.9199 -5.2159 -5.2159 -5.0379 -5.0379 -1.6503 -1.6503 -1.5909 -1.5909 -1.5279 -1.5279 -1.1342 -1.1342 -0.9700 -0.9700 -0.6909 -0.6909 -0.3864 -0.3864 -0.3318 -0.3318 -0.2984 -0.2984 0.0057 0.0057 0.3134 0.3134 0.3722 0.3722 0.4473 0.4473 0.6627 0.6627 0.7263 0.7263 0.7681 0.7681 1.3076 1.3076 1.5500 1.5500 5.6235 5.6235 6.0010 6.0010 6.3986 6.3986 6.6111 6.6111 6.7574 6.7574 7.6865 7.6865 8.0184 8.0184 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 0.0000 0.0000 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 0.2992-0.3895 ( 10982 PWs) bands (ev): -23.0959 -23.0959 -23.0951 -23.0951 -12.6845 -12.6845 -12.6582 -12.6582 -11.9932 -11.9932 -11.9807 -11.9807 -11.9359 -11.9359 -11.9314 -11.9314 -7.8101 -7.8101 -7.8062 -7.8062 -6.9650 -6.9650 -6.9512 -6.9512 -6.9391 -6.9391 -6.9263 -6.9263 -5.1755 -5.1755 -5.0554 -5.0554 -1.6698 -1.6698 -1.4794 -1.4794 -1.4728 -1.4728 -1.2614 -1.2614 -1.1486 -1.1486 -0.5951 -0.5951 -0.5103 -0.5103 -0.3038 -0.3038 -0.1514 -0.1514 -0.0289 -0.0289 0.3152 0.3152 0.3618 0.3618 0.4757 0.4757 0.6073 0.6073 0.7376 0.7376 0.7738 0.7738 1.3704 1.3704 1.5645 1.5645 5.7325 5.7325 5.8557 5.8557 6.4006 6.4006 6.5428 6.5428 6.7597 6.7597 7.6293 7.6293 8.5376 8.5376 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 0.0000 0.0000 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 = 0.0000-0.5984 0.1754 ( 10994 PWs) bands (ev): -23.0954 -23.0954 -23.0951 -23.0951 -12.6711 -12.6711 -12.6182 -12.6182 -12.0395 -12.0395 -11.9586 -11.9586 -11.9544 -11.9544 -11.9507 -11.9507 -7.8108 -7.8108 -7.8099 -7.8099 -6.9664 -6.9664 -6.9613 -6.9613 -6.9472 -6.9472 -6.9310 -6.9310 -5.2932 -5.2932 -5.1303 -5.1303 -1.4817 -1.4817 -1.4399 -1.4399 -1.2436 -1.2436 -1.1822 -1.1822 -1.0147 -1.0147 -0.7653 -0.7653 -0.4301 -0.4301 -0.3293 -0.3293 -0.1838 -0.1838 -0.1239 -0.1239 0.2296 0.2296 0.5180 0.5180 0.5255 0.5255 0.6108 0.6108 0.7623 0.7623 0.8265 0.8265 1.6082 1.6082 1.6828 1.6828 5.5878 5.5878 5.6073 5.6073 5.6954 5.6954 6.0018 6.0018 6.4620 6.4620 7.5711 7.5711 8.5918 8.5918 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 0.0000 0.0000 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 = 0.0000-0.5984 0.4773 ( 10954 PWs) bands (ev): -23.0954 -23.0954 -23.0951 -23.0951 -12.6675 -12.6675 -12.6150 -12.6150 -12.0374 -12.0374 -11.9716 -11.9716 -11.9614 -11.9614 -11.9438 -11.9438 -7.8094 -7.8094 -7.8052 -7.8052 -6.9754 -6.9754 -6.9529 -6.9529 -6.9345 -6.9345 -6.9217 -6.9217 -5.3110 -5.3110 -5.1464 -5.1464 -1.5172 -1.5172 -1.5017 -1.5017 -1.2116 -1.2116 -1.1523 -1.1523 -0.8740 -0.8740 -0.7103 -0.7103 -0.4686 -0.4686 -0.4338 -0.4338 -0.2819 -0.2819 -0.0411 -0.0411 0.3053 0.3053 0.5036 0.5036 0.5474 0.5474 0.6168 0.6168 0.7272 0.7272 0.7853 0.7853 1.5442 1.5442 1.7383 1.7383 5.5521 5.5521 5.5826 5.5826 5.6746 5.6746 5.9823 5.9823 6.5632 6.5632 7.5482 7.5482 8.6239 8.6239 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 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 10948 PWs) bands (ev): -23.0962 -23.0962 -23.0953 -23.0953 -12.6926 -12.6926 -12.6264 -12.6264 -12.0555 -12.0555 -12.0040 -12.0040 -11.9142 -11.9142 -11.9097 -11.9097 -7.8098 -7.8098 -7.8054 -7.8054 -6.9644 -6.9644 -6.9545 -6.9545 -6.9289 -6.9289 -6.9239 -6.9239 -4.9615 -4.9615 -4.8544 -4.8544 -1.8036 -1.8036 -1.7482 -1.7482 -1.6815 -1.6815 -1.4245 -1.4245 -0.9912 -0.9912 -0.4991 -0.4991 -0.3168 -0.3168 -0.1476 -0.1476 -0.1242 -0.1242 -0.0185 -0.0185 0.2354 0.2354 0.2704 0.2704 0.3044 0.3044 0.3613 0.3613 0.4860 0.4860 0.5101 0.5101 1.3418 1.3418 1.3947 1.3947 5.7584 5.7584 6.3679 6.3679 7.2241 7.2241 7.2770 7.2770 7.8163 7.8163 7.8597 7.8597 8.2243 8.2243 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 0.0000 0.0000 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 = 0.3333-0.0000 0.3018 ( 10961 PWs) bands (ev): -23.0961 -23.0961 -23.0954 -23.0954 -12.6799 -12.6799 -12.6459 -12.6459 -12.0511 -12.0511 -12.0219 -12.0219 -11.9070 -11.9070 -11.8948 -11.8948 -7.8102 -7.8102 -7.8057 -7.8057 -6.9644 -6.9644 -6.9540 -6.9540 -6.9313 -6.9313 -6.9215 -6.9215 -4.9393 -4.9393 -4.8676 -4.8676 -1.7824 -1.7824 -1.7540 -1.7540 -1.6379 -1.6379 -1.4523 -1.4523 -1.1002 -1.1002 -0.5969 -0.5969 -0.3061 -0.3061 -0.1376 -0.1376 -0.0558 -0.0558 -0.0166 -0.0166 0.1613 0.1613 0.2550 0.2550 0.3155 0.3155 0.4174 0.4174 0.4796 0.4796 0.5552 0.5552 1.3297 1.3297 1.4990 1.4990 5.8444 5.8444 6.3741 6.3741 7.1385 7.1385 7.2067 7.2067 7.7024 7.7024 7.8954 7.8954 8.2655 8.2655 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 0.0000 0.0000 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 0.2992-0.0877 ( 10979 PWs) bands (ev): -23.0958 -23.0958 -23.0951 -23.0951 -12.6564 -12.6564 -12.6039 -12.6039 -12.0621 -12.0621 -12.0161 -12.0161 -11.9503 -11.9503 -11.9286 -11.9286 -7.8068 -7.8068 -7.8029 -7.8029 -6.9619 -6.9619 -6.9491 -6.9491 -6.9327 -6.9327 -6.9227 -6.9227 -5.0920 -5.0920 -4.9950 -4.9950 -1.7111 -1.7111 -1.4639 -1.4639 -1.4424 -1.4424 -1.3661 -1.3661 -0.9520 -0.9520 -0.5005 -0.5005 -0.4105 -0.4105 -0.2976 -0.2976 -0.2144 -0.2144 -0.0407 -0.0407 0.1975 0.1975 0.3136 0.3136 0.3370 0.3370 0.3906 0.3906 0.5696 0.5696 0.5737 0.5737 1.5205 1.5205 1.5644 1.5644 5.7190 5.7190 6.2444 6.2444 6.6122 6.6122 6.6789 6.6789 7.1720 7.1720 7.2377 7.2377 8.5419 8.5419 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 0.0000 0.0000 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 0.2992 0.2141 ( 10969 PWs) bands (ev): -23.0958 -23.0958 -23.0952 -23.0952 -12.6514 -12.6514 -12.6047 -12.6047 -12.0570 -12.0570 -12.0268 -12.0268 -11.9447 -11.9447 -11.9358 -11.9358 -7.8045 -7.8045 -7.7996 -7.7996 -6.9556 -6.9556 -6.9431 -6.9431 -6.9305 -6.9305 -6.9197 -6.9197 -5.1075 -5.1075 -5.0107 -5.0107 -1.7013 -1.7013 -1.4594 -1.4594 -1.4294 -1.4294 -1.3852 -1.3852 -0.8747 -0.8747 -0.5624 -0.5624 -0.4607 -0.4607 -0.3005 -0.3005 -0.1729 -0.1729 -0.1001 -0.1001 0.1986 0.1986 0.3189 0.3189 0.3636 0.3636 0.4615 0.4615 0.5094 0.5094 0.6026 0.6026 1.4736 1.4736 1.6004 1.6004 5.7118 5.7118 6.2932 6.2932 6.6089 6.6089 6.6686 6.6686 7.0618 7.0618 7.2212 7.2212 8.5027 8.5027 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 0.0000 0.0000 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 0.2992-0.3895 ( 10975 PWs) bands (ev): -23.0957 -23.0957 -23.0953 -23.0953 -12.6395 -12.6395 -12.6249 -12.6249 -12.0529 -12.0529 -12.0397 -12.0397 -11.9380 -11.9380 -11.9219 -11.9219 -7.8062 -7.8062 -7.8024 -7.8024 -6.9565 -6.9565 -6.9498 -6.9498 -6.9313 -6.9313 -6.9237 -6.9237 -5.0779 -5.0779 -5.0119 -5.0119 -1.6300 -1.6300 -1.5174 -1.5174 -1.4527 -1.4527 -1.3678 -1.3678 -1.0192 -1.0192 -0.5890 -0.5890 -0.3982 -0.3982 -0.2922 -0.2922 -0.1637 -0.1637 -0.0597 -0.0597 0.1881 0.1881 0.2912 0.2912 0.3795 0.3795 0.4638 0.4638 0.5263 0.5263 0.5885 0.5885 1.5153 1.5153 1.6219 1.6219 5.7911 5.7911 6.2243 6.2243 6.6169 6.6169 6.6794 6.6794 7.0189 7.0189 7.2784 7.2784 8.7305 8.7305 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 0.0000 0.0000 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 = 0.3333-0.5984 0.1754 ( 10984 PWs) bands (ev): -23.0953 -23.0953 -23.0951 -23.0951 -12.6134 -12.6134 -12.5817 -12.5817 -12.0740 -12.0740 -12.0347 -12.0347 -11.9684 -11.9684 -11.9598 -11.9598 -7.8045 -7.8045 -7.8008 -7.8008 -6.9627 -6.9627 -6.9559 -6.9559 -6.9248 -6.9248 -6.9170 -6.9170 -5.2045 -5.2045 -5.1168 -5.1168 -1.6432 -1.6432 -1.4737 -1.4737 -1.2124 -1.2124 -1.0072 -1.0072 -0.8967 -0.8967 -0.5755 -0.5755 -0.4966 -0.4966 -0.3934 -0.3934 -0.2527 -0.2527 -0.0986 -0.0986 0.2244 0.2244 0.2972 0.2972 0.4239 0.4239 0.4666 0.4666 0.5970 0.5970 0.6404 0.6404 1.7215 1.7215 1.7500 1.7500 5.6583 5.6583 5.6874 5.6874 5.7595 5.7595 6.2842 6.2842 7.0090 7.0091 7.1175 7.1175 9.0735 9.0735 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 0.0000 0.0000 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 = 0.3333-0.5984 0.4773 ( 10977 PWs) bands (ev): -23.0953 -23.0953 -23.0951 -23.0951 -12.6092 -12.6092 -12.5784 -12.5784 -12.0661 -12.0661 -12.0354 -12.0354 -11.9819 -11.9819 -11.9658 -11.9658 -7.8008 -7.8008 -7.7968 -7.7968 -6.9571 -6.9571 -6.9437 -6.9437 -6.9232 -6.9232 -6.9139 -6.9139 -5.2254 -5.2254 -5.1369 -5.1369 -1.6492 -1.6492 -1.4230 -1.4230 -1.2333 -1.2333 -1.0400 -1.0400 -0.7778 -0.7778 -0.6079 -0.6079 -0.5666 -0.5666 -0.3465 -0.3465 -0.2438 -0.2438 -0.1424 -0.1424 0.2085 0.2085 0.3148 0.3148 0.4263 0.4263 0.4649 0.4649 0.5767 0.5767 0.6552 0.6552 1.6899 1.6899 1.7856 1.7856 5.5574 5.5574 5.6890 5.6890 5.7958 5.7958 6.3350 6.3350 6.9217 6.9217 7.1226 7.1226 8.8897 8.8897 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 0.0000 0.0000 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 5.0727 ev ! total energy = -350.54836630 Ry Harris-Foulkes estimate = -350.54836630 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.20176257 Ry hartree contribution = 60.13913916 Ry xc contribution = -116.95490033 Ry ewald contribution = -223.53084256 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbGeCl3.save init_run : 2.02s CPU 2.13s WALL ( 1 calls) electrons : 50.84s CPU 51.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.52s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 41.66s CPU 42.08s WALL ( 10 calls) sum_band : 7.78s CPU 7.85s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.07s CPU 0.07s WALL ( 10 calls) newd : 1.31s CPU 1.34s WALL ( 10 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.14s WALL ( 294 calls) cegterg : 39.84s CPU 40.18s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.30s WALL ( 140 calls) addusdens : 0.76s CPU 0.76s WALL ( 10 calls) Called by *egterg: h_psi : 27.10s CPU 27.38s WALL ( 519 calls) s_psi : 1.98s CPU 1.97s WALL ( 519 calls) g_psi : 0.02s CPU 0.03s WALL ( 365 calls) cdiaghg : 8.25s CPU 8.27s WALL ( 491 calls) cegterg:over : 1.51s CPU 1.47s WALL ( 365 calls) cegterg:upda : 0.80s CPU 0.83s WALL ( 365 calls) cegterg:last : 0.36s CPU 0.39s WALL ( 140 calls) cdiaghg:chol : 0.35s CPU 0.35s WALL ( 491 calls) cdiaghg:inve : 0.25s CPU 0.23s WALL ( 491 calls) cdiaghg:para : 0.46s CPU 0.55s WALL ( 982 calls) Called by h_psi: h_psi:vloc : 22.75s CPU 23.01s WALL ( 519 calls) h_psi:vnl : 4.28s CPU 4.31s WALL ( 519 calls) add_vuspsi : 2.30s CPU 2.29s WALL ( 519 calls) General routines calbec : 2.80s CPU 2.78s WALL ( 659 calls) fft : 0.20s CPU 0.23s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 26.28s CPU 26.54s WALL ( 145520 calls) interpolate : 0.10s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 19.38s CPU 19.58s WALL ( 145904 calls) PWSCF : 0m58.09s CPU 1m 0.50s WALL This run was terminated on: 6:53:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=