Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:53 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 67 25 7 5887 1359 190 Max 68 26 9 5894 1392 201 Sum 4855 1813 511 424073 98697 14197 bravais-lattice index = 14 lattice parameter (alat) = 12.7557 a.u. unit-cell volume = 2787.9268 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 12.755650 celldm(2)= 1.000000 celldm(3)= 1.551111 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.551111 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.644699 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 S 6.00 32.06500 S( 1.00) Rb 9.00 85.46780 Rb( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2148997), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2148997), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2148997), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2148997), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2148997), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 424073 G-vectors FFT dimensions: ( 90, 90, 135) Smooth grid: 98697 G-vectors FFT dimensions: ( 54, 54, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 350, 76) NL pseudopotentials 0.82 Mb ( 175, 306) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5887) G-vector shells 0.02 Mb ( 2775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 350, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.71 Mb ( 306, 2, 76) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 63.95394, renormalised to 64.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 13.9 secs total energy = -307.21966697 Ry Harris-Foulkes estimate = -307.75222864 Ry estimated scf accuracy < 0.71596445 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 8.2 total cpu time spent up to now is 22.1 secs total energy = -306.13165588 Ry Harris-Foulkes estimate = -308.06299743 Ry estimated scf accuracy < 7.74731131 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 5.7 total cpu time spent up to now is 28.7 secs total energy = -307.52440558 Ry Harris-Foulkes estimate = -307.72018117 Ry estimated scf accuracy < 0.85106936 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 2.6 total cpu time spent up to now is 33.5 secs total energy = -307.52030036 Ry Harris-Foulkes estimate = -307.57717370 Ry estimated scf accuracy < 0.29379720 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 4.1 total cpu time spent up to now is 38.0 secs total energy = -307.49965101 Ry Harris-Foulkes estimate = -307.52850962 Ry estimated scf accuracy < 0.12672265 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 3.1 total cpu time spent up to now is 42.4 secs total energy = -307.51181222 Ry Harris-Foulkes estimate = -307.51210383 Ry estimated scf accuracy < 0.00079060 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 8.1 total cpu time spent up to now is 51.1 secs total energy = -307.51290517 Ry Harris-Foulkes estimate = -307.51339179 Ry estimated scf accuracy < 0.00098558 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 3.0 total cpu time spent up to now is 56.6 secs total energy = -307.51289769 Ry Harris-Foulkes estimate = -307.51334331 Ry estimated scf accuracy < 0.00236562 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 2.0 total cpu time spent up to now is 60.7 secs total energy = -307.51315680 Ry Harris-Foulkes estimate = -307.51319998 Ry estimated scf accuracy < 0.00039162 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 64.6 secs total energy = -307.51316675 Ry Harris-Foulkes estimate = -307.51317344 Ry estimated scf accuracy < 0.00005638 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-08, avg # of iterations = 3.0 total cpu time spent up to now is 69.3 secs total energy = -307.51317161 Ry Harris-Foulkes estimate = -307.51317217 Ry estimated scf accuracy < 0.00000467 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-09, avg # of iterations = 3.4 total cpu time spent up to now is 74.7 secs total energy = -307.51317173 Ry Harris-Foulkes estimate = -307.51317230 Ry estimated scf accuracy < 0.00000256 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 79.0 secs total energy = -307.51317168 Ry Harris-Foulkes estimate = -307.51317191 Ry estimated scf accuracy < 0.00000060 Ry iteration # 14 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-10, avg # of iterations = 3.0 total cpu time spent up to now is 83.9 secs total energy = -307.51317182 Ry Harris-Foulkes estimate = -307.51317182 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 88.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12251 PWs) bands (ev): -27.7779 -27.7779 -27.7255 -27.7255 -14.6344 -14.6344 -12.8063 -12.8063 -12.7784 -12.7784 -12.5327 -12.5327 -12.3353 -12.3353 -11.7652 -11.7652 -11.4753 -11.4753 -11.4555 -11.4555 -11.4320 -11.4320 -11.3477 -11.3477 -10.6674 -10.6674 -10.4324 -10.4324 -7.6120 -7.6120 -7.4007 -7.4007 -6.9822 -6.9822 -4.8290 -4.8290 -4.8226 -4.8226 -3.7375 -3.7375 -2.2833 -2.2833 -1.7856 -1.7856 -1.6115 -1.6115 0.1067 0.1067 0.1153 0.1153 0.6703 0.6703 0.7112 0.7112 0.9685 0.9685 1.0837 1.0837 1.3105 1.3105 1.5678 1.5678 1.8438 1.8438 2.0961 2.0961 2.6354 2.6354 2.6718 2.6718 2.8232 2.8232 4.4699 4.4699 4.4945 4.4945 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 0.9996 0.9996 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 0.2149 ( 12370 PWs) bands (ev): -27.7779 -27.7779 -27.7255 -27.7255 -14.6344 -14.6344 -12.8064 -12.8064 -12.7784 -12.7784 -12.5327 -12.5327 -12.3352 -12.3352 -11.7652 -11.7652 -11.4754 -11.4754 -11.4539 -11.4539 -11.4320 -11.4320 -11.3493 -11.3493 -10.6676 -10.6676 -10.4325 -10.4325 -7.6119 -7.6119 -7.4007 -7.4007 -6.9822 -6.9822 -4.8291 -4.8291 -4.8227 -4.8227 -3.7324 -3.7324 -2.2845 -2.2845 -1.7852 -1.7852 -1.6106 -1.6106 0.1069 0.1069 0.1169 0.1169 0.4426 0.4426 0.8514 0.8514 0.9685 0.9685 1.0811 1.0811 1.3660 1.3660 1.6223 1.6223 1.8895 1.8895 2.0967 2.0967 2.6246 2.6246 2.6605 2.6605 2.8229 2.8229 4.4687 4.4688 4.4924 4.4924 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 0.9895 0.9895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12317 PWs) bands (ev): -27.7713 -27.7713 -27.7322 -27.7322 -14.6269 -14.6269 -12.8092 -12.8092 -12.7805 -12.7805 -12.5114 -12.5114 -12.3659 -12.3659 -11.7257 -11.7257 -11.5184 -11.5184 -11.4526 -11.4526 -11.4227 -11.4227 -11.3422 -11.3422 -10.6797 -10.6797 -10.4540 -10.4540 -7.6034 -7.6034 -7.3975 -7.3975 -6.9752 -6.9752 -4.9182 -4.9182 -4.8228 -4.8228 -3.6013 -3.6013 -2.1850 -2.1850 -1.7194 -1.7194 -1.5770 -1.5770 0.0539 0.0539 0.1326 0.1326 0.6990 0.6990 0.7596 0.7596 0.8834 0.8834 1.1275 1.1275 1.4378 1.4378 1.4997 1.4997 1.8762 1.8762 2.0327 2.0327 2.5121 2.5121 2.6126 2.6126 2.7149 2.7149 3.8784 3.8784 4.2975 4.2976 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 0.9960 0.9960 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2149 ( 12354 PWs) bands (ev): -27.7713 -27.7713 -27.7322 -27.7322 -14.6269 -14.6269 -12.8092 -12.8092 -12.7805 -12.7805 -12.5114 -12.5114 -12.3658 -12.3658 -11.7257 -11.7257 -11.5185 -11.5185 -11.4520 -11.4520 -11.4226 -11.4226 -11.3428 -11.3428 -10.6798 -10.6798 -10.4539 -10.4539 -7.6033 -7.6033 -7.3975 -7.3975 -6.9752 -6.9752 -4.9186 -4.9186 -4.8228 -4.8228 -3.5983 -3.5983 -2.1853 -2.1853 -1.7194 -1.7194 -1.5765 -1.5765 0.0650 0.0650 0.1327 0.1327 0.5892 0.5892 0.7435 0.7435 0.9240 0.9240 1.1269 1.1269 1.4576 1.4576 1.5715 1.5715 1.8956 1.8956 2.0329 2.0329 2.5191 2.5191 2.6077 2.6077 2.7127 2.7127 3.8645 3.8645 4.2659 4.2659 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 0.9837 0.9837 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12350 PWs) bands (ev): -27.7605 -27.7605 -27.7431 -27.7431 -14.6194 -14.6194 -12.8127 -12.8127 -12.7819 -12.7819 -12.4766 -12.4766 -12.4092 -12.4092 -11.6632 -11.6632 -11.5807 -11.5807 -11.4514 -11.4514 -11.4165 -11.4165 -11.3374 -11.3374 -10.6928 -10.6928 -10.4734 -10.4734 -7.5952 -7.5952 -7.3944 -7.3944 -6.9683 -6.9683 -5.0035 -5.0035 -4.8196 -4.8196 -3.4479 -3.4479 -2.1365 -2.1365 -1.6506 -1.6506 -1.5067 -1.5067 0.0171 0.0171 0.1606 0.1606 0.5982 0.5982 0.7713 0.7713 0.9860 0.9860 1.0936 1.0936 1.2860 1.2860 1.6409 1.6409 1.8361 1.8361 2.3633 2.3633 2.4700 2.4700 2.5368 2.5368 2.7000 2.7000 3.0863 3.0863 3.7129 3.7129 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2149 ( 12338 PWs) bands (ev): -27.7605 -27.7605 -27.7431 -27.7431 -14.6194 -14.6194 -12.8127 -12.8127 -12.7819 -12.7819 -12.4765 -12.4765 -12.4092 -12.4092 -11.6631 -11.6631 -11.5810 -11.5810 -11.4510 -11.4510 -11.4167 -11.4167 -11.3373 -11.3373 -10.6927 -10.6927 -10.4733 -10.4733 -7.5952 -7.5952 -7.3944 -7.3944 -6.9683 -6.9683 -5.0042 -5.0042 -4.8194 -4.8194 -3.4473 -3.4473 -2.1363 -2.1363 -1.6506 -1.6506 -1.5067 -1.5067 0.0297 0.0297 0.1600 0.1600 0.5965 0.5965 0.7475 0.7475 0.9835 0.9835 1.1037 1.1037 1.2940 1.2940 1.6441 1.6441 1.8353 1.8353 2.2990 2.2990 2.4651 2.4651 2.5635 2.5635 2.7033 2.7033 3.1370 3.1370 3.7005 3.7005 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12405 PWs) bands (ev): -27.7605 -27.7605 -27.7431 -27.7431 -14.6194 -14.6194 -12.8117 -12.8117 -12.7830 -12.7830 -12.4775 -12.4775 -12.4081 -12.4081 -11.6663 -11.6663 -11.5721 -11.5721 -11.4666 -11.4666 -11.4069 -11.4069 -11.3371 -11.3371 -10.6906 -10.6906 -10.4761 -10.4761 -7.5949 -7.5949 -7.3943 -7.3943 -6.9683 -6.9683 -4.9583 -4.9583 -4.8677 -4.8677 -3.4538 -3.4538 -2.1082 -2.1082 -1.6391 -1.6391 -1.5407 -1.5407 0.0460 0.0460 0.1243 0.1243 0.6121 0.6121 0.7598 0.7598 1.0003 1.0003 1.1077 1.1077 1.3066 1.3066 1.6003 1.6003 1.7949 1.7949 2.4057 2.4057 2.4355 2.4355 2.5546 2.5546 2.6096 2.6096 3.4004 3.4004 3.5177 3.5177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2149 ( 12381 PWs) bands (ev): -27.7605 -27.7605 -27.7431 -27.7431 -14.6194 -14.6194 -12.8117 -12.8117 -12.7830 -12.7830 -12.4775 -12.4775 -12.4081 -12.4081 -11.6663 -11.6663 -11.5722 -11.5722 -11.4666 -11.4666 -11.4069 -11.4069 -11.3370 -11.3370 -10.6905 -10.6905 -10.4760 -10.4760 -7.5949 -7.5949 -7.3943 -7.3943 -6.9683 -6.9683 -4.9588 -4.9588 -4.8677 -4.8677 -3.4531 -3.4531 -2.1080 -2.1080 -1.6391 -1.6391 -1.5408 -1.5408 0.0561 0.0561 0.1266 0.1266 0.6120 0.6120 0.7290 0.7290 0.9949 0.9949 1.1090 1.1090 1.3389 1.3389 1.6055 1.6055 1.7830 1.7830 2.3391 2.3391 2.4873 2.4873 2.5674 2.5674 2.6098 2.6098 3.4080 3.4080 3.4825 3.4825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2149 ( 12354 PWs) bands (ev): -27.7713 -27.7713 -27.7322 -27.7322 -14.6269 -14.6269 -12.8092 -12.8092 -12.7805 -12.7805 -12.5114 -12.5114 -12.3658 -12.3658 -11.7257 -11.7257 -11.5185 -11.5185 -11.4520 -11.4520 -11.4227 -11.4227 -11.3428 -11.3428 -10.6798 -10.6798 -10.4539 -10.4539 -7.6033 -7.6033 -7.3975 -7.3975 -6.9752 -6.9752 -4.9188 -4.9188 -4.8227 -4.8227 -3.5981 -3.5981 -2.1852 -2.1852 -1.7193 -1.7193 -1.5768 -1.5768 0.0642 0.0642 0.1331 0.1331 0.5885 0.5885 0.7451 0.7451 0.9157 0.9157 1.1314 1.1314 1.4616 1.4616 1.5877 1.5877 1.9125 1.9125 1.9859 1.9859 2.5229 2.5229 2.6094 2.6094 2.7169 2.7169 3.8688 3.8688 4.2888 4.2889 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 0.9457 0.9457 0.0734 0.0734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9514 ev ! total energy = -307.51317182 Ry Harris-Foulkes estimate = -307.51317182 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -274.38668775 Ry hartree contribution = 156.29091628 Ry xc contribution = -93.80604066 Ry ewald contribution = -95.61119947 Ry smearing contrib. (-TS) = -0.00016023 Ry convergence has been achieved in 15 iterations Writing output data file Rb2PtS6.save init_run : 2.52s CPU 2.77s WALL ( 1 calls) electrons : 75.16s CPU 80.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.56s CPU 1.61s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 58.37s CPU 58.94s WALL ( 15 calls) sum_band : 12.25s CPU 14.37s WALL ( 15 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 16 calls) v_h : 0.04s CPU 0.03s WALL ( 16 calls) v_xc : 0.24s CPU 0.24s WALL ( 16 calls) newd : 4.07s CPU 6.58s WALL ( 16 calls) mix_rho : 0.22s CPU 0.22s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 279 calls) cegterg : 56.24s CPU 56.77s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.35s WALL ( 135 calls) addusdens : 2.77s CPU 4.78s WALL ( 15 calls) Called by *egterg: h_psi : 38.39s CPU 38.83s WALL ( 645 calls) s_psi : 1.87s CPU 1.95s WALL ( 645 calls) g_psi : 0.01s CPU 0.04s WALL ( 501 calls) cdiaghg : 13.16s CPU 13.17s WALL ( 636 calls) cegterg:over : 1.67s CPU 1.65s WALL ( 501 calls) cegterg:upda : 0.99s CPU 1.06s WALL ( 501 calls) cegterg:last : 0.44s CPU 0.47s WALL ( 140 calls) cdiaghg:chol : 0.47s CPU 0.54s WALL ( 636 calls) cdiaghg:inve : 0.43s CPU 0.40s WALL ( 636 calls) cdiaghg:para : 0.90s CPU 0.88s WALL ( 1272 calls) Called by h_psi: h_psi:vloc : 34.05s CPU 34.47s WALL ( 645 calls) h_psi:vnl : 4.30s CPU 4.30s WALL ( 645 calls) add_vuspsi : 2.22s CPU 2.25s WALL ( 645 calls) General routines calbec : 2.78s CPU 2.78s WALL ( 780 calls) fft : 0.74s CPU 0.78s WALL ( 480 calls) ffts : 0.09s CPU 0.07s WALL ( 124 calls) fftw : 39.20s CPU 39.47s WALL ( 128728 calls) interpolate : 0.25s CPU 0.24s WALL ( 124 calls) Parallel routines fft_scatter : 26.55s CPU 27.10s WALL ( 129332 calls) PWSCF : 1m22.81s CPU 1m32.17s WALL This run was terminated on: 9:23:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=