Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:55 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 41 11 2526 1187 177 Max 69 42 12 2532 1197 180 Sum 2449 1481 421 91047 42931 6451 bravais-lattice index = 14 lattice parameter (alat) = 9.1878 a.u. unit-cell volume = 775.6064 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 9.187848 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 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 Ge 4.00 72.64000 Ge( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 91047 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 42931 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 306, 100) NL pseudopotentials 0.45 Mb ( 153, 192) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2532) G-vector shells 0.00 Mb ( 532) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 306, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.59 Mb ( 192, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 83.99522, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 7.3 secs total energy = -952.71809359 Ry Harris-Foulkes estimate = -953.58056303 Ry estimated scf accuracy < 1.06084526 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.9 secs total energy = -952.52532866 Ry Harris-Foulkes estimate = -954.22910475 Ry estimated scf accuracy < 4.72605788 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 2.5 total cpu time spent up to now is 16.0 secs total energy = -953.32751080 Ry Harris-Foulkes estimate = -953.33147369 Ry estimated scf accuracy < 0.01089278 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 4.0 total cpu time spent up to now is 20.9 secs total energy = -953.33133186 Ry Harris-Foulkes estimate = -953.33142267 Ry estimated scf accuracy < 0.00020485 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 2.3 total cpu time spent up to now is 24.8 secs total energy = -953.33136504 Ry Harris-Foulkes estimate = -953.33137122 Ry estimated scf accuracy < 0.00001680 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 28.3 secs total energy = -953.33136690 Ry Harris-Foulkes estimate = -953.33136725 Ry estimated scf accuracy < 0.00000084 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.3 total cpu time spent up to now is 32.1 secs total energy = -953.33136708 Ry Harris-Foulkes estimate = -953.33136709 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 36.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5377 PWs) bands (ev): -61.9829 -61.9829 -61.9626 -61.9626 -61.9626 -61.9626 -61.9626 -61.9626 -32.6151 -32.6151 -32.6151 -32.6151 -32.6135 -32.6135 -32.5532 -32.5532 -28.7654 -28.7654 -28.7620 -28.7620 -28.7620 -28.7620 -28.7063 -28.7063 -28.7062 -28.7062 -28.7062 -28.7062 -28.6351 -28.6351 -28.6351 -28.6351 3.5621 3.5621 7.4810 7.4810 7.4810 7.4810 7.5050 7.5050 11.2058 11.2058 11.2136 11.2136 11.2136 11.2136 11.9602 11.9602 11.9602 11.9602 11.9961 11.9961 12.0689 12.0689 12.7266 12.7266 12.7266 12.7266 12.8134 12.8134 12.8134 12.8134 12.8245 12.8245 13.8796 13.8796 13.8796 13.8796 13.9366 13.9366 15.2824 15.2824 15.3008 15.3008 15.3008 15.3008 15.4482 15.4482 15.4482 15.4482 16.2552 16.2552 16.3723 16.3723 16.3723 16.3723 18.2754 18.2754 18.2754 18.2754 18.3465 18.3465 19.8810 19.8810 19.8810 19.8810 20.5797 20.5797 20.7246 20.7246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9995 0.9995 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 0.2000 ( 5334 PWs) bands (ev): -61.9814 -61.9814 -61.9667 -61.9667 -61.9621 -61.9621 -61.9605 -61.9605 -32.6217 -32.6203 -32.6164 -32.6155 -32.6028 -32.6021 -32.5577 -32.5577 -28.7772 -28.7702 -28.7650 -28.7630 -28.7516 -28.7475 -28.7273 -28.7201 -28.7016 -28.7011 -28.6910 -28.6805 -28.6484 -28.6395 -28.6366 -28.6359 3.8172 3.8173 6.6589 6.6646 7.5812 7.5911 8.0022 8.0288 10.5237 10.5250 11.3760 11.3793 11.5315 11.5477 11.5487 11.5623 11.6705 11.6763 12.2181 12.2333 12.6570 12.6760 12.7111 12.7184 12.7416 12.7752 12.7865 12.8087 12.8607 12.9415 12.9627 12.9684 13.6360 13.7155 13.9039 14.0161 14.1351 14.1386 14.8512 14.9225 14.9798 15.0195 15.1740 15.2285 15.2966 15.3846 15.6598 15.7097 16.0426 16.1284 16.1824 16.2361 17.1300 17.1463 17.8820 17.8899 18.1154 18.1828 18.4558 18.4987 18.9904 19.1150 19.9787 20.0148 20.5900 20.6278 20.6844 20.7222 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 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 0.4000 ( 5354 PWs) bands (ev): -61.9774 -61.9774 -61.9721 -61.9721 -61.9611 -61.9611 -61.9602 -61.9602 -32.6226 -32.6210 -32.6199 -32.6185 -32.5865 -32.5862 -32.5700 -32.5700 -28.7800 -28.7735 -28.7708 -28.7604 -28.7561 -28.7390 -28.7303 -28.7223 -28.6995 -28.6816 -28.6771 -28.6622 -28.6589 -28.6519 -28.6498 -28.6438 4.5401 4.5402 5.5832 5.5845 7.8356 7.8551 8.0993 8.1267 10.3640 10.3717 10.8399 10.8599 11.5475 11.5544 11.7691 11.7782 12.0157 12.0284 12.1083 12.1521 12.6348 12.6369 12.7369 12.7436 12.8283 12.8586 12.8881 12.9160 13.1602 13.2343 13.2933 13.3097 13.6882 13.7361 13.8073 13.8502 14.0426 14.0644 14.2080 14.3264 14.8434 14.8919 14.9709 15.0424 15.4437 15.5065 15.5372 15.5899 15.8248 15.8499 15.9488 15.9840 17.5106 17.5732 17.7202 17.7759 17.8260 17.8400 18.2167 18.2726 19.5302 19.5475 20.2526 20.2877 20.6569 20.7204 20.7248 20.8314 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 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 0.2000 0.2000 ( 5325 PWs) bands (ev): -61.9800 -61.9800 -61.9679 -61.9679 -61.9626 -61.9626 -61.9601 -61.9601 -32.6225 -32.6217 -32.6144 -32.6144 -32.5994 -32.5984 -32.5619 -32.5619 -28.7780 -28.7715 -28.7703 -28.7573 -28.7463 -28.7451 -28.7258 -28.7208 -28.7164 -28.7001 -28.6815 -28.6662 -28.6542 -28.6536 -28.6360 -28.6335 4.0661 4.0664 6.5548 6.5656 7.2971 7.3050 8.1507 8.1661 10.4722 10.4757 10.9616 10.9947 11.2096 11.2208 11.5729 11.5967 11.9973 12.0152 12.4400 12.4500 12.5624 12.5741 12.7423 12.7558 12.7778 12.8012 12.8444 12.9040 12.9642 12.9926 13.2218 13.3130 13.4967 13.5505 13.8651 13.9287 14.3338 14.3956 14.7240 14.7722 14.8784 14.9299 14.9857 15.0394 15.2077 15.2974 15.5848 15.6396 15.8965 16.0049 16.3601 16.4103 16.9974 17.0789 17.6343 17.6674 18.1455 18.1797 18.7493 18.8238 19.0645 19.0831 19.6743 19.7237 20.2848 20.3221 20.5369 20.5994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9925 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 0.2000 0.4000 ( 5336 PWs) bands (ev): -61.9764 -61.9764 -61.9718 -61.9718 -61.9618 -61.9618 -61.9606 -61.9606 -32.6210 -32.6203 -32.6170 -32.6164 -32.5875 -32.5870 -32.5731 -32.5730 -28.7785 -28.7748 -28.7645 -28.7585 -28.7500 -28.7439 -28.7276 -28.7207 -28.7085 -28.6927 -28.6811 -28.6690 -28.6584 -28.6488 -28.6422 -28.6380 4.7676 4.7688 5.7531 5.7571 7.4901 7.4959 7.9547 7.9648 10.4886 10.4941 10.6985 10.7128 11.3571 11.3651 11.8004 11.8258 11.8722 11.9021 12.1969 12.2293 12.5639 12.6171 12.6297 12.6639 12.8283 12.8556 12.9934 13.0051 13.1977 13.2519 13.4654 13.4833 13.6445 13.6827 13.8712 13.9484 14.2070 14.2289 14.2698 14.3995 14.6805 14.7283 14.7643 14.7807 15.2427 15.3564 15.4704 15.5816 15.7866 15.8447 16.0472 16.1318 17.4919 17.5310 17.7783 17.8212 18.1128 18.1797 18.6287 18.6818 19.1306 19.1883 19.4602 19.4872 20.1585 20.1606 20.3409 20.3645 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 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 0.4000 0.4000 ( 5340 PWs) bands (ev): -61.9741 -61.9741 -61.9721 -61.9721 -61.9626 -61.9626 -61.9618 -61.9618 -32.6170 -32.6166 -32.6142 -32.6142 -32.5868 -32.5864 -32.5804 -32.5803 -28.7735 -28.7719 -28.7609 -28.7570 -28.7493 -28.7325 -28.7287 -28.7241 -28.7115 -28.7020 -28.6971 -28.6882 -28.6465 -28.6396 -28.6380 -28.6372 5.3856 5.3877 5.9819 5.9856 6.9548 6.9584 7.3861 7.3930 10.7373 10.7509 10.9517 10.9578 11.0423 11.0534 11.5576 11.5641 11.8297 11.8331 12.1296 12.1811 12.2136 12.2290 12.3983 12.4463 13.1130 13.1745 13.3270 13.3383 13.5153 13.5478 13.6154 13.6394 13.8166 13.8569 13.9500 14.0059 14.0804 14.1340 14.2726 14.3343 14.4328 14.4919 14.5283 14.6067 15.0139 15.0753 15.1099 15.2071 16.1106 16.1852 16.4121 16.4520 16.8354 16.8478 17.2527 17.2747 18.3754 18.3845 18.6656 18.7130 19.0015 19.0440 19.2280 19.2554 20.5172 20.5452 20.9785 21.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.8609 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 = 0.2000 0.2000 0.2000 ( 5344 PWs) bands (ev): -61.9788 -61.9788 -61.9685 -61.9685 -61.9632 -61.9632 -61.9602 -61.9602 -32.6220 -32.6215 -32.6130 -32.6124 -32.5979 -32.5966 -32.5659 -32.5657 -28.7784 -28.7731 -28.7711 -28.7556 -28.7424 -28.7405 -28.7274 -28.7207 -28.7167 -28.7062 -28.6762 -28.6678 -28.6571 -28.6476 -28.6463 -28.6301 4.3088 4.3090 6.5383 6.5557 7.1604 7.1797 8.0993 8.1109 10.1989 10.2065 10.7561 10.7713 11.2722 11.2872 11.6455 11.6769 11.9493 11.9819 12.4052 12.4594 12.6741 12.6886 12.7525 12.7689 12.8115 12.8600 12.8995 12.9616 13.0165 13.0243 13.3289 13.4150 13.5723 13.6269 13.9729 13.9844 14.1946 14.2526 14.6901 14.7351 14.7559 14.8343 14.8835 14.9376 15.0759 15.0902 15.5704 15.6014 15.8544 15.9581 16.3753 16.4292 16.8529 16.9863 17.7015 17.7132 17.7246 17.8224 19.0369 19.0578 19.1611 19.1796 19.7051 19.7417 20.0470 20.0604 20.9449 20.9531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9707 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 = 0.2000 0.2000 0.4000 ( 5341 PWs) bands (ev): -61.9755 -61.9755 -61.9714 -61.9714 -61.9626 -61.9626 -61.9611 -61.9611 -32.6192 -32.6187 -32.6146 -32.6141 -32.5889 -32.5882 -32.5761 -32.5759 -28.7789 -28.7766 -28.7648 -28.7558 -28.7420 -28.7379 -28.7277 -28.7230 -28.7147 -28.6976 -28.6850 -28.6700 -28.6586 -28.6496 -28.6419 -28.6333 4.9877 4.9889 5.9138 5.9187 7.3610 7.3692 7.8384 7.8486 10.0952 10.1025 10.4631 10.4719 11.5073 11.5213 11.7462 11.7710 11.9191 11.9346 12.1619 12.1675 12.6321 12.6497 12.7029 12.7235 12.9086 12.9340 13.1175 13.1315 13.2416 13.2749 13.3769 13.4266 13.6879 13.7204 13.8526 13.8903 14.1021 14.2018 14.3418 14.4414 14.6122 14.6368 14.6925 14.7480 15.1546 15.2050 15.3538 15.4372 15.7871 15.8296 16.0940 16.1663 17.1824 17.2572 17.5352 17.6051 17.9360 17.9765 18.4049 18.4279 19.4481 19.4767 19.8924 19.9308 20.5852 20.6089 21.2919 21.3235 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 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 = 0.2000 0.4000 0.4000 ( 5361 PWs) bands (ev): -61.9732 -61.9732 -61.9713 -61.9713 -61.9636 -61.9636 -61.9626 -61.9626 -32.6147 -32.6143 -32.6118 -32.6113 -32.5894 -32.5887 -32.5834 -32.5830 -28.7797 -28.7785 -28.7595 -28.7502 -28.7407 -28.7320 -28.7252 -28.7218 -28.7159 -28.7084 -28.6928 -28.6804 -28.6545 -28.6503 -28.6355 -28.6325 5.5806 5.5829 6.1354 6.1430 7.0076 7.0187 7.3992 7.4072 10.0807 10.0905 10.3521 10.3635 11.2851 11.2977 11.5516 11.5599 12.0190 12.0454 12.1784 12.2008 12.4135 12.4318 12.5283 12.5446 13.0179 13.0797 13.1610 13.1944 13.2450 13.2888 13.3905 13.4424 13.7784 13.8044 13.9655 14.0737 14.1632 14.2468 14.3506 14.4405 14.4831 14.5179 14.5398 14.6764 14.9911 15.0177 15.0572 15.1094 15.9845 16.0363 16.2108 16.2280 16.7998 16.8469 17.0817 17.1023 18.2670 18.2850 18.4798 18.5212 19.8578 19.8854 20.4480 20.4642 20.9407 21.0105 21.1117 21.1770 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 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 = 0.4000 0.4000 0.4000 ( 5358 PWs) bands (ev): -61.9709 -61.9709 -61.9698 -61.9698 -61.9654 -61.9654 -61.9646 -61.9646 -32.6089 -32.6084 -32.6066 -32.6057 -32.5942 -32.5931 -32.5904 -32.5898 -28.7858 -28.7854 -28.7515 -28.7401 -28.7401 -28.7340 -28.7312 -28.7241 -28.7078 -28.6968 -28.6906 -28.6728 -28.6691 -28.6636 -28.6333 -28.6322 6.0886 6.0926 6.4463 6.4614 6.9395 6.9598 7.2141 7.2241 9.8308 9.8441 10.0251 10.0408 10.9082 10.9208 11.0837 11.0904 12.2157 12.2396 12.3046 12.3264 12.4589 12.4619 12.5718 12.5893 12.6868 12.7514 12.8668 12.8669 12.8911 12.9228 12.9601 12.9901 14.0876 14.1006 14.2382 14.3441 14.4315 14.5168 14.5501 14.6436 14.7136 14.7380 14.7413 14.8213 14.8275 14.8905 14.9323 14.9594 15.9315 15.9800 16.0329 16.0629 16.5383 16.5612 16.6515 16.6939 18.7761 18.8172 19.0653 19.1576 20.1630 20.2885 21.0519 21.1563 21.3345 21.3361 21.4808 21.5513 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 0.0108 0.0020 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 0.4000 0.2000 ( 5336 PWs) bands (ev): -61.9764 -61.9764 -61.9718 -61.9718 -61.9618 -61.9618 -61.9606 -61.9606 -32.6210 -32.6203 -32.6170 -32.6164 -32.5875 -32.5870 -32.5731 -32.5730 -28.7781 -28.7761 -28.7636 -28.7589 -28.7490 -28.7426 -28.7291 -28.7214 -28.7088 -28.6925 -28.6802 -28.6693 -28.6586 -28.6482 -28.6436 -28.6373 4.7674 4.7680 5.7520 5.7534 7.5027 7.5097 7.9601 7.9751 10.4475 10.4593 10.6551 10.6819 11.4068 11.4254 11.5115 11.5219 12.0460 12.0620 12.1319 12.1512 12.6177 12.6455 12.7187 12.7353 12.9289 12.9646 13.1193 13.1724 13.2859 13.3465 13.4559 13.5181 13.5873 13.6416 13.8927 13.9669 14.0592 14.0751 14.2560 14.3527 14.7403 14.7819 14.8306 14.8490 15.2414 15.3328 15.4920 15.5607 15.7417 15.8270 16.0396 16.1123 17.0753 17.1616 17.3229 17.3842 18.4253 18.4561 18.7689 18.8153 19.2053 19.2158 19.5805 19.6043 20.4154 20.4407 20.7638 20.7858 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 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 16.4768 ev ! total energy = -953.33136709 Ry Harris-Foulkes estimate = -953.33136709 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -379.78799746 Ry hartree contribution = 237.87257242 Ry xc contribution = -146.02849073 Ry ewald contribution = -665.38738985 Ry smearing contrib. (-TS) = -0.00006147 Ry convergence has been achieved in 8 iterations Writing output data file GeRh.save init_run : 3.24s CPU 1.73s WALL ( 1 calls) electrons : 60.78s CPU 33.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.49s CPU 1.29s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 50.87s CPU 27.94s WALL ( 8 calls) sum_band : 7.64s CPU 4.19s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.08s CPU 0.05s WALL ( 9 calls) newd : 2.27s CPU 1.33s WALL ( 9 calls) mix_rho : 0.05s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.07s WALL ( 187 calls) cegterg : 49.53s CPU 27.25s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.48s CPU 0.77s WALL ( 88 calls) addusdens : 0.66s CPU 0.46s WALL ( 8 calls) Called by *egterg: h_psi : 29.91s CPU 16.10s WALL ( 334 calls) s_psi : 3.59s CPU 1.87s WALL ( 334 calls) g_psi : 0.07s CPU 0.03s WALL ( 235 calls) cdiaghg : 12.10s CPU 7.05s WALL ( 323 calls) cegterg:over : 2.51s CPU 1.35s WALL ( 235 calls) cegterg:upda : 1.53s CPU 0.83s WALL ( 235 calls) cegterg:last : 0.43s CPU 0.32s WALL ( 88 calls) cdiaghg:chol : 0.73s CPU 0.41s WALL ( 323 calls) cdiaghg:inve : 0.55s CPU 0.30s WALL ( 323 calls) cdiaghg:para : 0.88s CPU 0.50s WALL ( 646 calls) Called by h_psi: h_psi:vloc : 24.09s CPU 13.09s WALL ( 334 calls) h_psi:vnl : 5.75s CPU 2.96s WALL ( 334 calls) add_vuspsi : 3.38s CPU 1.75s WALL ( 334 calls) General routines calbec : 3.19s CPU 1.65s WALL ( 422 calls) fft : 0.23s CPU 0.12s WALL ( 263 calls) ffts : 0.04s CPU 0.03s WALL ( 68 calls) fftw : 26.34s CPU 14.32s WALL ( 116284 calls) interpolate : 0.10s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 11.84s CPU 6.43s WALL ( 116615 calls) PWSCF : 1m 6.76s CPU 0m38.55s WALL This run was terminated on: 4: 0:33 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=