Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:24 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 37 10 5406 2533 354 Max 63 38 11 5415 2558 361 Sum 4483 2713 745 389621 183269 25721 bravais-lattice index = 14 lattice parameter (alat) = 13.3604 a.u. unit-cell volume = 3322.9008 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 13.360363 celldm(2)= 1.000000 celldm(3)= 1.608911 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 1.608911 ) 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 0.621538 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 K 9.00 39.09830 K( 1.00) Rh 17.00 102.90550 Rh( 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 0.2071795), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2071795), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2071795), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2071795), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2071795), 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: 389621 G-vectors FFT dimensions: ( 81, 81, 135) Smooth grid: 183269 G-vectors FFT dimensions: ( 64, 64, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 668, 52) NL pseudopotentials 0.69 Mb ( 334, 136) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5414) G-vector shells 0.02 Mb ( 2726) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 668, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 1.60 Mb ( 13122, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.94301, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 9.4 secs total energy = -399.46814754 Ry Harris-Foulkes estimate = -403.13473009 Ry estimated scf accuracy < 4.25345079 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-03, avg # of iterations = 8.0 total cpu time spent up to now is 14.8 secs total energy = -400.83542281 Ry Harris-Foulkes estimate = -417.24696510 Ry estimated scf accuracy < 68.05581472 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-03, avg # of iterations = 4.1 total cpu time spent up to now is 19.2 secs total energy = -400.22417674 Ry Harris-Foulkes estimate = -402.07795576 Ry estimated scf accuracy < 28.97883529 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 22.2 secs total energy = -400.36986172 Ry Harris-Foulkes estimate = -400.27548745 Ry estimated scf accuracy < 26.15454300 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 25.3 secs total energy = -400.32866887 Ry Harris-Foulkes estimate = -400.38175601 Ry estimated scf accuracy < 26.21133899 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 28.3 secs total energy = -400.28410606 Ry Harris-Foulkes estimate = -400.33802235 Ry estimated scf accuracy < 25.77449066 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-03, avg # of iterations = 2.1 total cpu time spent up to now is 31.7 secs total energy = -400.65794945 Ry Harris-Foulkes estimate = -400.63676208 Ry estimated scf accuracy < 18.18540472 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-03, avg # of iterations = 2.2 total cpu time spent up to now is 34.9 secs total energy = -400.91312138 Ry Harris-Foulkes estimate = -400.85063251 Ry estimated scf accuracy < 15.15045705 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-03, avg # of iterations = 1.3 total cpu time spent up to now is 38.1 secs total energy = -400.98199689 Ry Harris-Foulkes estimate = -400.96139485 Ry estimated scf accuracy < 14.41567308 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-03, avg # of iterations = 2.1 total cpu time spent up to now is 41.4 secs total energy = -401.59015195 Ry Harris-Foulkes estimate = -401.77027442 Ry estimated scf accuracy < 3.07096628 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-03, avg # of iterations = 2.6 negative rho (up, down): 1.508E-08 0.000E+00 total cpu time spent up to now is 45.0 secs total energy = -402.11652004 Ry Harris-Foulkes estimate = -402.09738610 Ry estimated scf accuracy < 0.15038598 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 3.42E-04, avg # of iterations = 8.3 total cpu time spent up to now is 50.6 secs total energy = -402.58442126 Ry Harris-Foulkes estimate = -402.60145910 Ry estimated scf accuracy < 1.99186846 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.1 negative rho (up, down): 2.766E-05 0.000E+00 total cpu time spent up to now is 53.6 secs total energy = -402.53060309 Ry Harris-Foulkes estimate = -402.58490275 Ry estimated scf accuracy < 1.92204447 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 56.7 secs total energy = -402.54318403 Ry Harris-Foulkes estimate = -402.53298001 Ry estimated scf accuracy < 1.64702898 Ry iteration # 15 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 59.9 secs total energy = -402.57999229 Ry Harris-Foulkes estimate = -402.54351457 Ry estimated scf accuracy < 1.64650227 Ry iteration # 16 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 63.1 secs total energy = -402.61880524 Ry Harris-Foulkes estimate = -402.58173946 Ry estimated scf accuracy < 1.74942414 Ry iteration # 17 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 66.2 secs total energy = -402.59006431 Ry Harris-Foulkes estimate = -402.61994767 Ry estimated scf accuracy < 1.97587524 Ry iteration # 18 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 69.3 secs total energy = -402.51196860 Ry Harris-Foulkes estimate = -402.59057696 Ry estimated scf accuracy < 1.84190204 Ry iteration # 19 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.8 total cpu time spent up to now is 72.8 secs total energy = -402.46482442 Ry Harris-Foulkes estimate = -402.53672606 Ry estimated scf accuracy < 1.81556648 Ry iteration # 20 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.2 total cpu time spent up to now is 76.3 secs total energy = -402.39503732 Ry Harris-Foulkes estimate = -402.46997920 Ry estimated scf accuracy < 1.31292883 Ry iteration # 21 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 2.2 total cpu time spent up to now is 79.9 secs total energy = -402.31066302 Ry Harris-Foulkes estimate = -402.41474187 Ry estimated scf accuracy < 0.73388013 Ry iteration # 22 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 2.1 total cpu time spent up to now is 84.0 secs total energy = -402.28131649 Ry Harris-Foulkes estimate = -402.38671045 Ry estimated scf accuracy < 0.44080717 Ry iteration # 23 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 88.3 secs total energy = -402.38655530 Ry Harris-Foulkes estimate = -402.44738231 Ry estimated scf accuracy < 1.09409937 Ry iteration # 24 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.4 secs total energy = -402.36512192 Ry Harris-Foulkes estimate = -402.39798607 Ry estimated scf accuracy < 0.30915021 Ry iteration # 25 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 94.7 secs total energy = -402.37177859 Ry Harris-Foulkes estimate = -402.37421981 Ry estimated scf accuracy < 0.05238701 Ry iteration # 26 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 97.9 secs total energy = -402.37499524 Ry Harris-Foulkes estimate = -402.37305975 Ry estimated scf accuracy < 0.03736312 Ry iteration # 27 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 100.9 secs total energy = -402.35100614 Ry Harris-Foulkes estimate = -402.37779862 Ry estimated scf accuracy < 0.19105208 Ry iteration # 28 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-05, avg # of iterations = 2.3 total cpu time spent up to now is 104.2 secs total energy = -402.36846902 Ry Harris-Foulkes estimate = -402.38509681 Ry estimated scf accuracy < 0.37315557 Ry iteration # 29 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 107.3 secs total energy = -402.37232786 Ry Harris-Foulkes estimate = -402.37233694 Ry estimated scf accuracy < 0.08598347 Ry iteration # 30 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 110.3 secs total energy = -402.36975619 Ry Harris-Foulkes estimate = -402.37241646 Ry estimated scf accuracy < 0.07826951 Ry iteration # 31 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 113.3 secs total energy = -402.37041677 Ry Harris-Foulkes estimate = -402.37046864 Ry estimated scf accuracy < 0.01783374 Ry iteration # 32 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 116.7 secs total energy = -402.36971617 Ry Harris-Foulkes estimate = -402.37045832 Ry estimated scf accuracy < 0.01373683 Ry iteration # 33 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 1.0 total cpu time spent up to now is 119.8 secs total energy = -402.37005240 Ry Harris-Foulkes estimate = -402.37007193 Ry estimated scf accuracy < 0.00053986 Ry iteration # 34 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 3.9 total cpu time spent up to now is 123.4 secs total energy = -402.37003349 Ry Harris-Foulkes estimate = -402.37007300 Ry estimated scf accuracy < 0.00066725 Ry iteration # 35 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 1.1 total cpu time spent up to now is 126.2 secs total energy = -402.36998994 Ry Harris-Foulkes estimate = -402.37008386 Ry estimated scf accuracy < 0.00067398 Ry iteration # 36 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 129.3 secs total energy = -402.37002642 Ry Harris-Foulkes estimate = -402.37010147 Ry estimated scf accuracy < 0.00093361 Ry iteration # 37 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 1.0 total cpu time spent up to now is 132.3 secs total energy = -402.37004527 Ry Harris-Foulkes estimate = -402.37005456 Ry estimated scf accuracy < 0.00018437 Ry iteration # 38 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 135.1 secs total energy = -402.37004833 Ry Harris-Foulkes estimate = -402.37005024 Ry estimated scf accuracy < 0.00000871 Ry iteration # 39 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 2.2 total cpu time spent up to now is 138.5 secs total energy = -402.37004957 Ry Harris-Foulkes estimate = -402.37004969 Ry estimated scf accuracy < 0.00000174 Ry iteration # 40 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 1.6 total cpu time spent up to now is 141.5 secs total energy = -402.37004964 Ry Harris-Foulkes estimate = -402.37004965 Ry estimated scf accuracy < 0.00000017 Ry iteration # 41 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 3.2 total cpu time spent up to now is 145.2 secs total energy = -402.37004966 Ry Harris-Foulkes estimate = -402.37004966 Ry estimated scf accuracy < 0.00000010 Ry iteration # 42 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 148.1 secs total energy = -402.37004965 Ry Harris-Foulkes estimate = -402.37004966 Ry estimated scf accuracy < 0.00000004 Ry iteration # 43 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 151.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22959 PWs) bands (ev): -76.4691 -76.4691 -47.1254 -47.1254 -43.2482 -43.2482 -43.2432 -43.2432 -32.8290 -32.8290 -32.8289 -32.8289 -32.6584 -32.6584 -16.4708 -16.4708 -16.4708 -16.4708 -16.3113 -16.3113 -16.2094 -16.2094 -16.2089 -16.2089 -16.1979 -16.1979 -16.1974 -16.1974 -16.0456 -16.0456 -16.0440 -16.0440 -1.4825 -1.4825 -0.6055 -0.6055 -0.6042 -0.6042 -0.3442 -0.3442 -0.2409 -0.2409 -0.2354 -0.2354 -0.2242 -0.2242 0.0731 0.0731 1.9787 1.9788 2.1803 2.1804 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 0.9999 0.9999 0.8788 0.8788 0.8287 0.8287 0.6794 0.6794 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2072 ( 22875 PWs) bands (ev): -76.4691 -76.4691 -47.1254 -47.1254 -43.2482 -43.2482 -43.2432 -43.2432 -32.8290 -32.8290 -32.8289 -32.8289 -32.6584 -32.6584 -16.4708 -16.4708 -16.4707 -16.4707 -16.3113 -16.3113 -16.2093 -16.2093 -16.2089 -16.2089 -16.1979 -16.1979 -16.1974 -16.1974 -16.0456 -16.0456 -16.0440 -16.0440 -1.4059 -1.4059 -0.7282 -0.7282 -0.6052 -0.6052 -0.6042 -0.6042 -0.2496 -0.2496 -0.2375 -0.2375 -0.2354 -0.2354 0.7345 0.7345 1.8079 1.8079 1.9779 1.9781 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 0.9319 0.9319 0.8498 0.8498 0.8284 0.8284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 22841 PWs) bands (ev): -76.4691 -76.4691 -47.1254 -47.1254 -43.2481 -43.2481 -43.2432 -43.2432 -32.8290 -32.8290 -32.8289 -32.8289 -32.6584 -32.6584 -16.4709 -16.4709 -16.4706 -16.4706 -16.3122 -16.3122 -16.2091 -16.2091 -16.2088 -16.2088 -16.1978 -16.1978 -16.1974 -16.1974 -16.0457 -16.0457 -16.0439 -16.0439 -1.2239 -1.2239 -0.6058 -0.6058 -0.6030 -0.6030 -0.2552 -0.2552 -0.2469 -0.2469 -0.2318 -0.2318 -0.1782 -0.1782 0.3245 0.3245 0.8937 0.8937 1.7123 1.7124 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 0.9538 0.9538 0.9185 0.9185 0.7878 0.7878 0.0673 0.0673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2072 ( 22875 PWs) bands (ev): -76.4691 -76.4691 -47.1254 -47.1254 -43.2482 -43.2482 -43.2432 -43.2432 -32.8290 -32.8290 -32.8289 -32.8289 -32.6584 -32.6584 -16.4709 -16.4709 -16.4706 -16.4706 -16.3122 -16.3122 -16.2091 -16.2091 -16.2088 -16.2088 -16.1978 -16.1978 -16.1974 -16.1974 -16.0457 -16.0457 -16.0439 -16.0439 -1.1451 -1.1451 -0.6114 -0.6114 -0.6035 -0.6035 -0.5264 -0.5264 -0.2474 -0.2474 -0.2375 -0.2375 -0.2308 -0.2308 0.7269 0.7269 1.0412 1.0412 1.6729 1.6729 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 0.9213 0.9213 0.8493 0.8493 0.7745 0.7745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 22928 PWs) bands (ev): -76.4691 -76.4691 -47.1254 -47.1254 -43.2482 -43.2482 -43.2432 -43.2432 -32.8289 -32.8289 -32.8289 -32.8289 -32.6584 -32.6584 -16.4710 -16.4710 -16.4705 -16.4705 -16.3132 -16.3132 -16.2088 -16.2088 -16.2087 -16.2087 -16.1976 -16.1976 -16.1974 -16.1974 -16.0459 -16.0459 -16.0438 -16.0438 -0.6891 -0.6891 -0.6047 -0.6047 -0.5510 -0.5510 -0.3057 -0.3057 -0.2517 -0.2517 -0.2402 -0.2402 -0.2071 -0.2071 0.1494 0.1494 1.0284 1.0284 1.1548 1.1548 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 0.9988 0.9988 0.9413 0.9413 0.8732 0.8732 0.3769 0.3769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2072 ( 22882 PWs) bands (ev): -76.4691 -76.4691 -47.1254 -47.1254 -43.2481 -43.2481 -43.2432 -43.2432 -32.8289 -32.8289 -32.8289 -32.8289 -32.6584 -32.6584 -16.4710 -16.4710 -16.4705 -16.4705 -16.3131 -16.3131 -16.2088 -16.2088 -16.2087 -16.2087 -16.1976 -16.1976 -16.1974 -16.1974 -16.0459 -16.0459 -16.0438 -16.0438 -0.6390 -0.6390 -0.6044 -0.6044 -0.4979 -0.4979 -0.3290 -0.3290 -0.2462 -0.2462 -0.2267 -0.2267 -0.1854 -0.1854 -0.1011 -0.1011 0.8149 0.8149 1.3804 1.3804 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 0.9998 0.9998 0.9146 0.9146 0.7181 0.7181 0.1091 0.1091 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 22884 PWs) bands (ev): -76.4691 -76.4691 -47.1254 -47.1254 -43.2482 -43.2482 -43.2432 -43.2432 -32.8290 -32.8290 -32.8289 -32.8289 -32.6584 -32.6584 -16.4709 -16.4709 -16.4706 -16.4706 -16.3131 -16.3131 -16.2093 -16.2093 -16.2083 -16.2083 -16.1980 -16.1980 -16.1971 -16.1971 -16.0458 -16.0458 -16.0438 -16.0438 -0.7609 -0.7609 -0.6052 -0.6052 -0.5882 -0.5882 -0.2562 -0.2562 -0.2431 -0.2431 -0.2250 -0.2250 -0.0498 -0.0498 0.3693 0.3693 0.5234 0.5234 0.8939 0.8939 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 0.9570 0.9570 0.8949 0.8949 0.6921 0.6921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2072 ( 22894 PWs) bands (ev): -76.4691 -76.4691 -47.1254 -47.1254 -43.2482 -43.2482 -43.2432 -43.2432 -32.8290 -32.8290 -32.8289 -32.8289 -32.6584 -32.6584 -16.4709 -16.4709 -16.4706 -16.4706 -16.3131 -16.3131 -16.2093 -16.2093 -16.2083 -16.2083 -16.1980 -16.1980 -16.1971 -16.1971 -16.0458 -16.0458 -16.0438 -16.0438 -0.6811 -0.6811 -0.6056 -0.6056 -0.5760 -0.5760 -0.2980 -0.2980 -0.2430 -0.2430 -0.2329 -0.2329 -0.1799 -0.1799 0.3812 0.3812 0.4495 0.4495 1.0449 1.0449 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 0.9979 0.9979 0.8942 0.8942 0.8008 0.8008 0.0757 0.0757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2072 ( 22875 PWs) bands (ev): -76.4691 -76.4691 -47.1254 -47.1254 -43.2482 -43.2482 -43.2432 -43.2432 -32.8290 -32.8290 -32.8289 -32.8289 -32.6584 -32.6584 -16.4709 -16.4709 -16.4706 -16.4706 -16.3122 -16.3122 -16.2091 -16.2091 -16.2088 -16.2088 -16.1978 -16.1978 -16.1974 -16.1974 -16.0457 -16.0457 -16.0439 -16.0439 -1.1426 -1.1426 -0.6182 -0.6182 -0.6041 -0.6041 -0.5286 -0.5286 -0.2452 -0.2452 -0.2388 -0.2388 -0.2305 -0.2305 0.8678 0.8678 0.9044 0.9044 1.6391 1.6391 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 0.9086 0.9086 0.8614 0.8614 0.7715 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.2140 ev ! total energy = -402.37004965 Ry Harris-Foulkes estimate = -402.37004966 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -369.54547952 Ry hartree contribution = 183.66447111 Ry xc contribution = -62.88741924 Ry ewald contribution = -153.59922825 Ry smearing contrib. (-TS) = -0.00239376 Ry convergence has been achieved in 43 iterations Writing output data file K3Rh.save init_run : 1.71s CPU 1.90s WALL ( 1 calls) electrons : 135.56s CPU 144.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.17s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 101.83s CPU 102.85s WALL ( 43 calls) sum_band : 25.54s CPU 29.66s WALL ( 43 calls) v_of_rho : 0.64s CPU 0.63s WALL ( 44 calls) v_h : 0.08s CPU 0.06s WALL ( 44 calls) v_xc : 0.57s CPU 0.57s WALL ( 44 calls) newd : 6.46s CPU 10.69s WALL ( 44 calls) mix_rho : 0.69s CPU 0.70s WALL ( 43 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.35s WALL ( 783 calls) cegterg : 96.83s CPU 97.66s WALL ( 387 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.66s WALL ( 387 calls) addusdens : 4.63s CPU 8.58s WALL ( 43 calls) Called by *egterg: h_psi : 74.96s CPU 75.65s WALL ( 1124 calls) s_psi : 1.76s CPU 1.78s WALL ( 1124 calls) g_psi : 0.10s CPU 0.09s WALL ( 728 calls) cdiaghg : 12.86s CPU 12.91s WALL ( 1115 calls) cegterg:over : 2.43s CPU 2.44s WALL ( 728 calls) cegterg:upda : 1.68s CPU 1.71s WALL ( 728 calls) cegterg:last : 0.77s CPU 0.81s WALL ( 387 calls) cdiaghg:chol : 0.52s CPU 0.53s WALL ( 1115 calls) cdiaghg:inve : 0.14s CPU 0.16s WALL ( 1115 calls) cdiaghg:para : 1.00s CPU 1.00s WALL ( 2230 calls) Called by h_psi: h_psi:vloc : 70.72s CPU 71.40s WALL ( 1124 calls) h_psi:vnl : 4.02s CPU 4.06s WALL ( 1124 calls) add_vuspsi : 1.96s CPU 1.91s WALL ( 1124 calls) General routines calbec : 3.02s CPU 3.08s WALL ( 1511 calls) fft : 1.85s CPU 1.85s WALL ( 1348 calls) ffts : 0.30s CPU 0.31s WALL ( 348 calls) fftw : 84.19s CPU 85.08s WALL ( 214680 calls) interpolate : 0.78s CPU 0.78s WALL ( 348 calls) Parallel routines fft_scatter : 55.76s CPU 55.64s WALL ( 216376 calls) PWSCF : 2m21.31s CPU 2m33.96s WALL This run was terminated on: 5:45:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=