Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:49 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 76 41 11 3064 1211 181 Max 78 42 12 3067 1230 184 Sum 5527 2989 847 220687 87801 13097 bravais-lattice index = 14 lattice parameter (alat) = 17.5839 a.u. unit-cell volume = 3138.2798 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 35.0000 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)= 17.583900 celldm(2)= 1.000000 celldm(3)= 0.666523 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.666523 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.500322 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3750806), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7501612), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3750806), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7501612), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3750806), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7501612), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 220687 G-vectors FFT dimensions: ( 96, 96, 64) Smooth grid: 87801 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 316, 108) NL pseudopotentials 0.69 Mb ( 158, 288) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 3067) G-vector shells 0.01 Mb ( 1456) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.08 Mb ( 316, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.95 Mb ( 288, 2, 108) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.86246, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 2.7 total cpu time spent up to now is 22.1 secs total energy = -480.73453283 Ry Harris-Foulkes estimate = -480.97506618 Ry estimated scf accuracy < 0.43567916 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-04, avg # of iterations = 3.2 total cpu time spent up to now is 29.4 secs total energy = -480.78366624 Ry Harris-Foulkes estimate = -480.88264312 Ry estimated scf accuracy < 0.17346540 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.2 total cpu time spent up to now is 35.8 secs total energy = -480.84265144 Ry Harris-Foulkes estimate = -480.86935603 Ry estimated scf accuracy < 0.05980440 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-05, avg # of iterations = 2.2 total cpu time spent up to now is 41.6 secs total energy = -480.84778549 Ry Harris-Foulkes estimate = -480.85014063 Ry estimated scf accuracy < 0.00662470 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-06, avg # of iterations = 4.1 total cpu time spent up to now is 48.4 secs total energy = -480.84884914 Ry Harris-Foulkes estimate = -480.84915535 Ry estimated scf accuracy < 0.00066861 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-07, avg # of iterations = 2.3 total cpu time spent up to now is 54.2 secs total energy = -480.84901914 Ry Harris-Foulkes estimate = -480.84902914 Ry estimated scf accuracy < 0.00005732 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-08, avg # of iterations = 2.2 total cpu time spent up to now is 60.2 secs total energy = -480.84903245 Ry Harris-Foulkes estimate = -480.84903997 Ry estimated scf accuracy < 0.00002021 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.5 secs total energy = -480.84903475 Ry Harris-Foulkes estimate = -480.84903532 Ry estimated scf accuracy < 0.00000128 Ry iteration # 9 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 2.1 total cpu time spent up to now is 71.0 secs total energy = -480.84903484 Ry Harris-Foulkes estimate = -480.84903536 Ry estimated scf accuracy < 0.00000185 Ry iteration # 10 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 76.8 secs total energy = -480.84903520 Ry Harris-Foulkes estimate = -480.84903522 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 83.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10943 PWs) bands (ev): -22.9969 -22.9969 -22.9885 -22.9885 -22.9884 -22.9884 -22.9535 -22.9535 -22.9535 -22.9535 -22.9531 -22.9531 -10.0379 -10.0379 -9.1524 -9.1524 -9.0866 -9.0866 -8.0521 -8.0521 -7.7670 -7.7670 -7.7135 -7.7135 -7.6945 -7.6945 -7.6641 -7.6641 -7.5866 -7.5866 -7.4270 -7.4270 -6.9393 -6.9393 -6.9259 -6.9259 -6.8969 -6.8969 -6.8953 -6.8953 -6.8670 -6.8670 -6.8629 -6.8629 -6.8278 -6.8278 -6.8195 -6.8195 -6.7799 -6.7799 -6.7563 -6.7563 -6.6617 -6.6617 -6.6480 -6.6480 -6.5418 -6.5418 -6.2669 -6.2669 -0.6738 -0.6738 0.0369 0.0369 0.1596 0.1596 0.8974 0.8974 1.0717 1.0717 1.5041 1.5041 1.6369 1.6369 1.6696 1.6696 1.8465 1.8465 2.6574 2.6574 2.8826 2.8826 3.4109 3.4109 3.5931 3.5931 3.6279 3.6279 3.8295 3.8295 5.6426 5.6426 6.2301 6.2301 7.0169 7.0169 7.0325 7.0325 7.1938 7.1938 7.2297 7.2297 7.2350 7.2350 7.2749 7.2749 7.7823 7.7823 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 0.7613 0.7613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3751 ( 10990 PWs) bands (ev): -22.9936 -22.9936 -22.9881 -22.9881 -22.9881 -22.9881 -22.9563 -22.9563 -22.9538 -22.9538 -22.9538 -22.9538 -9.9764 -9.9764 -9.0885 -9.0885 -9.0512 -9.0512 -8.1526 -8.1526 -7.7695 -7.7667 -7.7527 -7.7527 -7.7313 -7.7298 -7.6745 -7.6745 -7.6297 -7.6297 -7.4357 -7.4357 -7.0657 -7.0657 -7.0286 -7.0286 -6.9213 -6.9213 -6.9080 -6.9035 -6.8588 -6.8575 -6.8575 -6.8464 -6.8373 -6.8366 -6.7854 -6.7801 -6.7738 -6.7738 -6.7436 -6.7436 -6.7068 -6.7068 -6.5612 -6.5612 -6.4460 -6.4460 -6.3414 -6.3414 -0.2644 -0.2644 0.5312 0.5312 0.6042 0.6042 0.9480 0.9480 1.1255 1.1392 1.5535 1.5535 1.6988 1.6988 1.7250 1.7341 1.9063 1.9093 2.5702 2.5702 2.7656 2.7865 3.2369 3.2369 3.4088 3.4088 3.4281 3.4405 3.6229 3.6274 4.9434 4.9434 5.5989 5.5989 5.9704 5.9704 6.2679 6.2679 7.3627 7.3627 7.3721 7.3744 7.5467 7.5467 7.5723 7.5725 7.9594 7.9594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7502 ( 11038 PWs) bands (ev): -22.9897 -22.9897 -22.9877 -22.9877 -22.9877 -22.9877 -22.9602 -22.9602 -22.9542 -22.9542 -22.9542 -22.9542 -9.9059 -9.9059 -9.0274 -9.0274 -9.0045 -9.0045 -8.2812 -8.2812 -7.7930 -7.7930 -7.7626 -7.7626 -7.7537 -7.7537 -7.6860 -7.6860 -7.6647 -7.6647 -7.4483 -7.4483 -7.1826 -7.1826 -7.0919 -7.0919 -6.9286 -6.9286 -6.8784 -6.8784 -6.8636 -6.8636 -6.8581 -6.8581 -6.8341 -6.8341 -6.8101 -6.8101 -6.7894 -6.7894 -6.7205 -6.7205 -6.7146 -6.7146 -6.5293 -6.5293 -6.3831 -6.3831 -6.3750 -6.3750 0.2722 0.2722 1.0034 1.0034 1.1862 1.1862 1.1940 1.1940 1.2024 1.2024 1.5795 1.5795 1.7683 1.7683 1.8078 1.8078 2.0164 2.0164 2.4923 2.4923 2.6769 2.6769 3.0081 3.0081 3.1858 3.1858 3.2724 3.2724 3.4636 3.4636 3.8667 3.8667 4.5364 4.5364 4.8595 4.8595 6.9154 6.9154 7.2470 7.2470 7.9757 7.9757 8.0020 8.0020 8.0064 8.0064 8.0257 8.0257 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 0.1716 0.1716 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 10961 PWs) bands (ev): -22.9952 -22.9952 -22.9898 -22.9898 -22.9889 -22.9889 -22.9542 -22.9542 -22.9532 -22.9532 -22.9525 -22.9525 -10.0341 -10.0341 -9.1413 -9.1410 -9.1065 -9.1062 -8.0277 -8.0272 -7.7905 -7.7874 -7.7662 -7.7657 -7.6656 -7.6588 -7.6486 -7.6459 -7.5919 -7.5898 -7.4139 -7.4127 -7.0375 -7.0320 -6.9390 -6.9352 -6.9261 -6.9159 -6.9043 -6.9043 -6.8853 -6.8765 -6.8541 -6.8457 -6.7995 -6.7918 -6.7813 -6.7782 -6.7692 -6.7515 -6.7461 -6.7371 -6.6740 -6.6703 -6.5998 -6.5988 -6.4702 -6.4687 -6.3386 -6.3384 -0.6782 -0.6781 0.0535 0.0543 0.1243 0.1254 0.8575 0.8584 1.0021 1.0047 1.4915 1.5057 1.5641 1.5776 1.7997 1.8027 1.8510 1.8550 2.6516 2.6517 2.8739 2.8740 3.4484 3.4498 3.5466 3.5479 3.6660 3.6671 3.7772 3.7783 6.2071 6.2086 6.2456 6.2480 6.7728 6.7757 6.9905 6.9920 7.0607 7.0679 7.2224 7.2241 7.2357 7.2373 7.4748 7.4867 7.7316 7.7391 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 0.9933 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3751 ( 10969 PWs) bands (ev): -22.9924 -22.9924 -22.9890 -22.9890 -22.9884 -22.9884 -22.9567 -22.9567 -22.9537 -22.9537 -22.9535 -22.9535 -9.9747 -9.9746 -9.0832 -9.0825 -9.0625 -9.0617 -8.1593 -8.1567 -7.7991 -7.7875 -7.7808 -7.7693 -7.6920 -7.6858 -7.6651 -7.6618 -7.6149 -7.6128 -7.4462 -7.4380 -7.1053 -7.0710 -7.0450 -7.0359 -6.9303 -6.9247 -6.8943 -6.8874 -6.8715 -6.8632 -6.8415 -6.8224 -6.8165 -6.7949 -6.7908 -6.7791 -6.7646 -6.7572 -6.7425 -6.7389 -6.7160 -6.7071 -6.5407 -6.5271 -6.4645 -6.4448 -6.3943 -6.3869 -0.2679 -0.2677 0.5366 0.5396 0.5798 0.5822 0.9352 0.9371 1.0950 1.1030 1.5864 1.5903 1.6168 1.6192 1.8378 1.8463 1.8990 1.9061 2.5533 2.5570 2.7472 2.7670 3.2560 3.2602 3.3439 3.3506 3.4839 3.4918 3.5855 3.5912 4.9752 4.9773 5.7890 5.7908 5.9381 5.9396 6.6393 6.6400 7.0874 7.0898 7.3178 7.3202 7.4557 7.4599 7.7772 7.7837 8.0623 8.0732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7502 ( 10994 PWs) bands (ev): -22.9892 -22.9892 -22.9881 -22.9880 -22.9878 -22.9878 -22.9599 -22.9599 -22.9544 -22.9544 -22.9543 -22.9543 -9.9069 -9.9069 -9.0227 -9.0210 -9.0112 -9.0094 -8.3026 -8.3025 -7.8084 -7.8052 -7.7739 -7.7676 -7.7228 -7.7139 -7.6844 -7.6777 -7.6342 -7.6338 -7.4655 -7.4646 -7.1685 -7.1680 -7.1093 -7.1085 -6.9179 -6.9146 -6.8801 -6.8760 -6.8526 -6.8520 -6.8431 -6.8403 -6.8274 -6.8185 -6.8060 -6.7983 -6.7829 -6.7595 -6.7440 -6.7358 -6.7227 -6.7217 -6.5180 -6.5168 -6.4264 -6.4256 -6.4101 -6.4093 0.2728 0.2728 1.0122 1.0122 1.1865 1.1869 1.1918 1.1923 1.2093 1.2094 1.6259 1.6266 1.7210 1.7249 1.8606 1.8745 1.9848 1.9962 2.4639 2.4707 2.6401 2.6448 3.0178 3.0200 3.1254 3.1312 3.3139 3.3185 3.4352 3.4360 3.9010 3.9010 4.6460 4.6461 4.8155 4.8157 7.3166 7.3168 7.5267 7.5275 7.8185 7.8297 7.8672 7.8705 8.0068 8.0299 8.0866 8.0978 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 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 10980 PWs) bands (ev): -22.9940 -22.9940 -22.9901 -22.9901 -22.9901 -22.9901 -22.9544 -22.9544 -22.9527 -22.9527 -22.9527 -22.9527 -10.0322 -10.0322 -9.1260 -9.1260 -9.1258 -9.1258 -8.0128 -8.0128 -7.7946 -7.7946 -7.7900 -7.7900 -7.6564 -7.6564 -7.6385 -7.6385 -7.5921 -7.5921 -7.4062 -7.4062 -7.0243 -7.0243 -7.0162 -7.0162 -6.9271 -6.9271 -6.9186 -6.9186 -6.8846 -6.8846 -6.7952 -6.7952 -6.7948 -6.7948 -6.7746 -6.7746 -6.7542 -6.7542 -6.7274 -6.7274 -6.6774 -6.6774 -6.5564 -6.5564 -6.4171 -6.4171 -6.4154 -6.4154 -0.6811 -0.6811 0.0834 0.0834 0.0859 0.0859 0.8446 0.8446 0.9839 0.9839 1.4024 1.4024 1.6507 1.6507 1.7970 1.7970 1.8921 1.8921 2.6490 2.6490 2.8701 2.8701 3.4904 3.4904 3.5018 3.5018 3.7149 3.7149 3.7227 3.7227 6.2291 6.2291 6.6265 6.6265 6.8731 6.8731 6.8895 6.8895 7.1866 7.1866 7.2145 7.2145 7.2420 7.2420 7.2928 7.2928 7.3684 7.3684 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.3751 ( 11001 PWs) bands (ev): -22.9915 -22.9915 -22.9892 -22.9892 -22.9892 -22.9892 -22.9569 -22.9569 -22.9535 -22.9535 -22.9535 -22.9535 -9.9738 -9.9738 -9.0753 -9.0737 -9.0737 -9.0725 -8.1610 -8.1610 -7.7994 -7.7950 -7.7855 -7.7855 -7.6773 -7.6690 -7.6690 -7.6499 -7.6083 -7.6083 -7.4457 -7.4457 -7.1037 -7.0767 -7.0767 -7.0298 -6.9249 -6.9249 -6.9028 -6.8849 -6.8849 -6.8761 -6.8016 -6.7999 -6.7938 -6.7938 -6.7845 -6.7845 -6.7535 -6.7535 -6.7520 -6.7427 -6.7199 -6.7199 -6.4830 -6.4830 -6.4668 -6.4532 -6.4532 -6.4398 -0.2697 -0.2697 0.5527 0.5527 0.5545 0.5610 0.9331 0.9331 1.0867 1.0936 1.5168 1.5168 1.6778 1.6858 1.8414 1.8414 1.9360 1.9360 2.5475 2.5475 2.7385 2.7572 3.2792 3.2792 3.3097 3.3233 3.5196 3.5196 3.5557 3.5557 4.9846 4.9846 5.8867 5.8899 5.8899 5.8934 6.9933 6.9933 7.1460 7.1571 7.1608 7.1608 7.6376 7.6376 7.6376 7.6498 7.6937 7.6937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7502 ( 10968 PWs) bands (ev): -22.9886 -22.9886 -22.9882 -22.9882 -22.9882 -22.9882 -22.9597 -22.9597 -22.9544 -22.9544 -22.9544 -22.9544 -9.9074 -9.9074 -9.0162 -9.0162 -9.0159 -9.0159 -8.3131 -8.3131 -7.8035 -7.8035 -7.7874 -7.7874 -7.6910 -7.6910 -7.6794 -7.6794 -7.6231 -7.6231 -7.4760 -7.4760 -7.1435 -7.1435 -7.1350 -7.1350 -6.9089 -6.9089 -6.8691 -6.8691 -6.8634 -6.8634 -6.8271 -6.8271 -6.8139 -6.8139 -6.7984 -6.7984 -6.7616 -6.7616 -6.7525 -6.7525 -6.7244 -6.7244 -6.4823 -6.4823 -6.4781 -6.4781 -6.4271 -6.4271 0.2732 0.2732 1.0166 1.0166 1.1887 1.1887 1.1896 1.1896 1.2126 1.2126 1.6507 1.6507 1.7051 1.7051 1.8853 1.8853 1.9886 1.9886 2.4546 2.4546 2.6229 2.6229 3.0149 3.0149 3.1283 3.1283 3.3086 3.3086 3.4349 3.4349 3.9155 3.9155 4.7456 4.7456 4.7467 4.7467 7.6305 7.6305 7.7146 7.7146 7.7166 7.7166 7.8655 7.8655 7.8709 7.8709 7.8946 7.8946 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 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 3.8452 ev ! total energy = -480.84903520 Ry Harris-Foulkes estimate = -480.84903521 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.29635794 Ry hartree contribution = 82.10232336 Ry xc contribution = -155.03019174 Ry ewald contribution = -300.62470714 Ry smearing contrib. (-TS) = -0.00010175 Ry convergence has been achieved in 11 iterations Writing output data file RbSe.save init_run : 6.10s CPU 3.31s WALL ( 1 calls) electrons : 114.80s CPU 73.03s WALL ( 1 calls) Called by init_run: wfcinit : 4.72s CPU 2.48s WALL ( 1 calls) potinit : 0.28s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 89.08s CPU 59.07s WALL ( 12 calls) sum_band : 20.84s CPU 11.24s WALL ( 12 calls) v_of_rho : 0.23s CPU 0.13s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.21s CPU 0.12s WALL ( 12 calls) newd : 4.52s CPU 2.51s WALL ( 12 calls) mix_rho : 0.19s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.10s WALL ( 225 calls) cegterg : 86.61s CPU 57.80s WALL ( 108 calls) Called by sum_band: sum_band:bec : 2.76s CPU 1.42s WALL ( 108 calls) addusdens : 1.26s CPU 0.87s WALL ( 12 calls) Called by *egterg: h_psi : 66.06s CPU 40.46s WALL ( 402 calls) s_psi : 4.38s CPU 2.83s WALL ( 402 calls) g_psi : 0.06s CPU 0.03s WALL ( 285 calls) cdiaghg : 13.80s CPU 11.93s WALL ( 384 calls) cegterg:over : 1.95s CPU 1.78s WALL ( 285 calls) cegterg:upda : 1.80s CPU 1.18s WALL ( 285 calls) cegterg:last : 0.44s CPU 0.46s WALL ( 108 calls) cdiaghg:chol : 0.55s CPU 0.45s WALL ( 384 calls) cdiaghg:inve : 0.29s CPU 0.30s WALL ( 384 calls) cdiaghg:para : 0.85s CPU 0.76s WALL ( 768 calls) Called by h_psi: h_psi:vloc : 57.97s CPU 35.39s WALL ( 402 calls) h_psi:vnl : 7.95s CPU 5.01s WALL ( 402 calls) add_vuspsi : 4.47s CPU 2.75s WALL ( 402 calls) General routines calbec : 5.37s CPU 3.22s WALL ( 510 calls) fft : 0.83s CPU 0.46s WALL ( 366 calls) ffts : 0.18s CPU 0.08s WALL ( 96 calls) fftw : 69.02s CPU 41.21s WALL ( 144124 calls) interpolate : 0.36s CPU 0.18s WALL ( 96 calls) Parallel routines fft_scatter : 49.18s CPU 29.95s WALL ( 144586 calls) PWSCF : 2m 6.52s CPU 1m28.07s WALL This run was terminated on: 6:46:17 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=