Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:58 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 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 57 57 16 1989 1989 288 Max 58 58 17 1994 1994 292 Sum 2085 2085 577 71711 71711 10443 bravais-lattice index = 14 lattice parameter (alat) = 9.0565 a.u. unit-cell volume = 742.8188 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.056512 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 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: 71711 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 516, 92) NL pseudopotentials 0.76 Mb ( 258, 192) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 1992) G-vector shells 0.00 Mb ( 423) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 516, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 75.99511, renormalised to 76.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 7.6 secs total energy = -865.82007423 Ry Harris-Foulkes estimate = -866.98445112 Ry estimated scf accuracy < 1.49747270 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 3.1 total cpu time spent up to now is 13.3 secs total energy = -864.35905269 Ry Harris-Foulkes estimate = -868.29521728 Ry estimated scf accuracy < 14.87721731 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 3.2 total cpu time spent up to now is 18.9 secs total energy = -866.53322516 Ry Harris-Foulkes estimate = -866.62858667 Ry estimated scf accuracy < 0.41538737 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.9 secs total energy = -866.56398306 Ry Harris-Foulkes estimate = -866.56882166 Ry estimated scf accuracy < 0.01786132 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 3.9 total cpu time spent up to now is 27.8 secs total energy = -866.56944167 Ry Harris-Foulkes estimate = -866.56977857 Ry estimated scf accuracy < 0.00143928 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 2.1 total cpu time spent up to now is 31.8 secs total energy = -866.56954841 Ry Harris-Foulkes estimate = -866.56958062 Ry estimated scf accuracy < 0.00009278 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.9 total cpu time spent up to now is 36.6 secs total energy = -866.56957466 Ry Harris-Foulkes estimate = -866.56958203 Ry estimated scf accuracy < 0.00002939 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 2.1 total cpu time spent up to now is 40.6 secs total energy = -866.56957780 Ry Harris-Foulkes estimate = -866.56957785 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 4.1 total cpu time spent up to now is 46.5 secs total energy = -866.56957792 Ry Harris-Foulkes estimate = -866.56957792 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-11, avg # of iterations = 1.0 total cpu time spent up to now is 49.8 secs total energy = -866.56957791 Ry Harris-Foulkes estimate = -866.56957792 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 3.0 total cpu time spent up to now is 54.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9045 PWs) bands (ev): -65.0545 -65.0545 -65.0429 -65.0429 -65.0429 -65.0429 -65.0429 -65.0429 -34.8340 -34.8340 -34.8340 -34.8340 -34.8333 -34.8333 -34.7942 -34.7942 -33.6507 -33.6507 -33.6507 -33.6507 -33.6400 -33.6400 -33.6214 -33.6214 -33.6214 -33.6214 -33.6076 -33.6076 -33.5871 -33.5871 -33.5871 -33.5871 0.8295 0.8295 5.3209 5.3209 5.3229 5.3229 5.3229 5.3229 9.0602 9.0602 9.0602 9.0602 9.0844 9.0844 10.4390 10.4390 10.4467 10.4467 10.4467 10.4467 11.0973 11.0973 11.3147 11.3147 11.3147 11.3147 11.6424 11.6424 11.6537 11.6537 11.6537 11.6537 12.1292 12.1292 12.1395 12.1395 12.1395 12.1395 13.5765 13.5765 13.6119 13.6119 13.6119 13.6119 13.6839 13.6839 13.6839 13.6839 14.2565 14.2565 14.2937 14.2937 14.2937 14.2937 15.6913 15.6913 15.6913 15.6913 15.6924 15.6924 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 8946 PWs) bands (ev): -65.0473 -65.0473 -65.0397 -65.0397 -65.0382 -65.0382 -65.0364 -65.0364 -34.8382 -34.8375 -34.8349 -34.8344 -34.8260 -34.8258 -34.7970 -34.7970 -33.6579 -33.6509 -33.6489 -33.6476 -33.6426 -33.6307 -33.6266 -33.6240 -33.6190 -33.6114 -33.6069 -33.6060 -33.5924 -33.5888 -33.5882 -33.5875 1.0816 1.0816 4.2163 4.2166 5.4764 5.4787 6.0365 6.0378 8.4779 8.4851 9.2065 9.2231 9.5055 9.5061 9.8940 9.9437 9.9590 9.9601 10.9340 10.9421 11.3138 11.3342 11.3521 11.3545 11.5682 11.5704 11.6625 11.6634 11.7303 11.7335 11.7464 11.7527 12.0449 12.0583 12.0773 12.0822 12.3791 12.3955 13.2949 13.3199 13.4504 13.4580 13.6191 13.6333 13.6968 13.7197 13.8222 13.8400 14.0895 14.1121 14.2060 14.2203 14.7166 14.7340 15.3150 15.3165 15.5240 15.5405 15.8542 15.8558 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 0.9997 0.2093 0.1314 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 0.4000 ( 8994 PWs) bands (ev): -65.0485 -65.0485 -65.0455 -65.0455 -65.0402 -65.0402 -65.0381 -65.0381 -34.8389 -34.8381 -34.8372 -34.8364 -34.8157 -34.8156 -34.8051 -34.8051 -33.6597 -33.6558 -33.6496 -33.6466 -33.6410 -33.6299 -33.6221 -33.6210 -33.6122 -33.6095 -33.6064 -33.5989 -33.5979 -33.5972 -33.5921 -33.5910 1.8111 1.8112 2.9268 2.9269 5.8791 5.8850 6.2419 6.2502 8.4236 8.4431 9.0016 9.0104 9.2265 9.2399 9.4590 9.4624 10.6605 10.6753 10.7170 10.7392 11.1859 11.2126 11.3543 11.3774 11.6133 11.6316 11.7289 11.7319 11.7488 11.7567 11.8024 11.8139 11.9983 12.0054 12.2866 12.3098 12.5781 12.5987 12.9252 12.9634 13.4000 13.4131 13.4712 13.4917 13.7206 13.7506 13.7695 13.7896 13.9548 13.9860 14.0060 14.0300 15.0435 15.0600 15.2025 15.2267 15.2312 15.2313 15.4908 15.5033 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 0.9149 0.8034 0.0542 0.0125 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 ( 8948 PWs) bands (ev): -65.0467 -65.0467 -65.0414 -65.0414 -65.0379 -65.0379 -65.0356 -65.0356 -34.8387 -34.8384 -34.8337 -34.8335 -34.8239 -34.8235 -34.7998 -34.7998 -33.6572 -33.6551 -33.6477 -33.6425 -33.6416 -33.6327 -33.6257 -33.6245 -33.6202 -33.6096 -33.6074 -33.6026 -33.5959 -33.5932 -33.5870 -33.5864 1.3290 1.3291 4.0777 4.0780 5.0396 5.0415 6.2350 6.2385 8.4552 8.4586 8.8387 8.8625 9.3744 9.3778 9.9910 10.0111 10.2700 10.3099 10.9144 10.9236 11.0938 11.1034 11.5018 11.5107 11.6218 11.6291 11.6915 11.6925 11.8206 11.8289 11.8976 11.9146 11.9606 11.9826 12.2300 12.2485 12.4600 12.4841 13.2766 13.2997 13.3140 13.3378 13.4861 13.5002 13.6334 13.6581 13.7919 13.8138 13.9867 14.0099 14.2555 14.2685 14.6955 14.7326 15.1907 15.2099 15.5360 15.5434 15.9964 16.0228 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 0.9999 0.9998 0.9990 0.0188 0.0067 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 ( 8983 PWs) bands (ev): -65.0468 -65.0468 -65.0442 -65.0442 -65.0398 -65.0398 -65.0388 -65.0388 -34.8379 -34.8375 -34.8353 -34.8350 -34.8164 -34.8161 -34.8071 -34.8070 -33.6573 -33.6551 -33.6472 -33.6432 -33.6404 -33.6323 -33.6253 -33.6209 -33.6176 -33.6127 -33.6074 -33.6036 -33.5990 -33.5915 -33.5900 -33.5868 2.0421 2.0422 3.1046 3.1050 5.2989 5.2996 5.9447 5.9471 8.5664 8.5925 8.7351 8.7645 9.4279 9.4346 9.6728 9.6965 10.4947 10.5169 10.7159 10.7239 11.0206 11.0345 11.1888 11.2045 11.7293 11.7394 11.7919 11.8000 11.9030 11.9153 11.9870 11.9936 12.1434 12.1496 12.3597 12.3840 12.6940 12.7229 12.9676 13.0040 13.2506 13.2661 13.2994 13.3031 13.6178 13.6472 13.7093 13.7443 13.9577 13.9675 14.1066 14.1266 14.9913 15.0128 15.2717 15.3100 15.4272 15.4490 15.8934 15.9192 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 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 k = 0.0000 0.4000 0.4000 ( 8982 PWs) bands (ev): -65.0460 -65.0460 -65.0444 -65.0444 -65.0397 -65.0397 -65.0388 -65.0388 -34.8353 -34.8351 -34.8335 -34.8334 -34.8161 -34.8159 -34.8119 -34.8119 -33.6524 -33.6512 -33.6425 -33.6423 -33.6383 -33.6332 -33.6317 -33.6251 -33.6185 -33.6164 -33.6155 -33.6115 -33.5916 -33.5876 -33.5867 -33.5858 2.6812 2.6816 3.3247 3.3248 4.5561 4.5568 5.0879 5.0901 8.9148 8.9277 9.1963 9.1975 9.3516 9.3540 9.7290 9.7418 10.2388 10.2551 10.4418 10.4502 10.8405 10.8461 10.9457 10.9603 11.7824 11.7984 11.8772 11.8806 12.1685 12.1720 12.2274 12.2476 12.4800 12.4889 12.5076 12.5255 12.7646 12.7810 12.9140 12.9356 12.9792 13.0007 13.0645 13.0931 13.4806 13.4996 13.5056 13.5327 14.1320 14.1486 14.2798 14.2860 14.6069 14.6225 14.8771 14.8824 15.6599 15.6656 15.9143 15.9309 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 0.0279 0.0070 0.0045 0.0006 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 ( 8970 PWs) bands (ev): -65.0481 -65.0481 -65.0425 -65.0425 -65.0389 -65.0389 -65.0367 -65.0367 -34.8385 -34.8383 -34.8328 -34.8322 -34.8231 -34.8224 -34.8024 -34.8023 -33.6572 -33.6533 -33.6477 -33.6462 -33.6348 -33.6316 -33.6292 -33.6234 -33.6218 -33.6125 -33.6049 -33.6020 -33.5999 -33.5899 -33.5894 -33.5860 1.5717 1.5718 4.0525 4.0531 4.8453 4.8480 6.0699 6.0720 8.0457 8.0513 8.9548 8.9791 9.2708 9.2803 9.9326 9.9702 10.5513 10.5515 10.8734 10.9073 11.2815 11.3104 11.3982 11.4026 11.5640 11.5663 11.6454 11.6588 11.7359 11.7364 12.0381 12.0500 12.2039 12.2096 12.2538 12.2672 12.5257 12.5407 13.2271 13.2428 13.3055 13.3227 13.4161 13.4301 13.4636 13.4687 13.7324 13.7498 13.9580 13.9765 14.2635 14.2782 14.6706 14.7182 15.1556 15.1860 15.2890 15.3164 16.3197 16.3531 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 0.9999 0.9997 0.7663 0.5409 0.0912 0.0646 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 ( 8973 PWs) bands (ev): -65.0456 -65.0456 -65.0432 -65.0432 -65.0397 -65.0397 -65.0387 -65.0387 -34.8367 -34.8365 -34.8338 -34.8335 -34.8174 -34.8169 -34.8091 -34.8089 -33.6557 -33.6530 -33.6467 -33.6456 -33.6349 -33.6317 -33.6268 -33.6255 -33.6203 -33.6145 -33.6079 -33.6031 -33.5975 -33.5923 -33.5881 -33.5864 2.2677 2.2678 3.2783 3.2786 5.0890 5.0914 5.7153 5.7181 7.8605 7.8663 8.4359 8.4475 9.8119 9.8451 10.0101 10.0463 10.3364 10.3604 10.6003 10.6120 11.2745 11.2874 11.4007 11.4210 11.6149 11.6344 11.7026 11.7159 11.8175 11.8249 12.0143 12.0235 12.2536 12.2625 12.4343 12.4486 12.7777 12.8135 12.9929 13.0260 13.2135 13.2261 13.2597 13.2730 13.5170 13.5299 13.6197 13.6412 13.9666 13.9756 14.1236 14.1414 14.8612 14.8872 15.1059 15.1347 15.3841 15.4143 15.7114 15.7173 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 0.0020 0.0008 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 ( 8998 PWs) bands (ev): -65.0456 -65.0456 -65.0441 -65.0441 -65.0414 -65.0414 -65.0407 -65.0407 -34.8338 -34.8336 -34.8320 -34.8316 -34.8178 -34.8173 -34.8139 -34.8136 -33.6512 -33.6497 -33.6467 -33.6438 -33.6362 -33.6339 -33.6287 -33.6253 -33.6214 -33.6193 -33.6098 -33.6065 -33.5935 -33.5904 -33.5873 -33.5869 2.8888 2.8890 3.5026 3.5027 4.5939 4.5954 5.0770 5.0788 7.8138 7.8197 8.2264 8.2393 9.3849 9.4036 9.7831 9.7922 10.5295 10.5319 10.8645 10.8795 11.0476 11.0630 11.2481 11.2604 11.6828 11.6950 11.7173 11.7265 11.9768 11.9900 12.0937 12.1114 12.4986 12.5070 12.7248 12.7514 12.8208 12.8496 12.9947 13.0201 13.0555 13.0644 13.1258 13.1662 13.4129 13.4219 13.4776 13.4864 14.0674 14.0791 14.1710 14.1782 14.5950 14.6098 14.7691 14.7749 15.6804 15.6860 15.8821 15.9022 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 0.8057 0.6818 0.0346 0.0184 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 ( 8976 PWs) bands (ev): -65.0437 -65.0437 -65.0422 -65.0422 -65.0407 -65.0407 -65.0396 -65.0396 -34.8302 -34.8299 -34.8288 -34.8281 -34.8209 -34.8201 -34.8184 -34.8180 -33.6502 -33.6501 -33.6456 -33.6417 -33.6373 -33.6340 -33.6332 -33.6321 -33.6138 -33.6129 -33.6063 -33.6009 -33.5989 -33.5945 -33.5896 -33.5890 3.4449 3.4449 3.8642 3.8649 4.4711 4.4735 4.8075 4.8083 7.3742 7.3801 7.6805 7.6956 8.4790 8.4958 8.7946 8.8016 11.0995 11.1053 11.2600 11.2802 11.4113 11.4175 11.4336 11.4376 11.6250 11.6410 11.6598 11.6696 11.7607 11.7734 11.8365 11.8387 12.7825 12.7847 12.9660 12.9951 13.0390 13.0548 13.1366 13.1714 13.2298 13.2323 13.2405 13.2568 13.3110 13.3431 13.3577 13.3826 14.0521 14.0639 14.0923 14.0986 14.4125 14.4205 14.4859 14.4993 16.3017 16.3253 16.6357 16.7027 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 0.9999 0.9986 0.9959 0.9748 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 ( 8983 PWs) bands (ev): -65.0463 -65.0463 -65.0446 -65.0446 -65.0401 -65.0401 -65.0386 -65.0386 -34.8379 -34.8375 -34.8353 -34.8350 -34.8164 -34.8162 -34.8071 -34.8070 -33.6575 -33.6552 -33.6473 -33.6433 -33.6393 -33.6314 -33.6269 -33.6207 -33.6196 -33.6109 -33.6072 -33.6032 -33.5993 -33.5924 -33.5897 -33.5866 2.0420 2.0421 3.1042 3.1044 5.3023 5.3058 5.9466 5.9524 8.5504 8.5737 8.7201 8.7406 9.4335 9.4361 9.5639 9.5801 10.5015 10.5219 10.8137 10.8165 11.2396 11.2529 11.3984 11.4066 11.6030 11.6134 11.7477 11.7519 11.8342 11.8436 11.9932 11.9961 12.0951 12.0970 12.3190 12.3373 12.6713 12.6987 12.9364 12.9727 13.2977 13.3109 13.3251 13.3339 13.6040 13.6310 13.7015 13.7256 13.9373 13.9537 14.0893 14.1092 14.8042 14.8341 14.9949 15.0155 15.6757 15.6860 16.0169 16.0255 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 0.9999 0.9999 0.9996 0.9993 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 13.4323 ev ! total energy = -866.56957792 Ry Harris-Foulkes estimate = -866.56957792 Ry estimated scf accuracy < 5.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -482.48993559 Ry hartree contribution = 274.57420494 Ry xc contribution = -117.70667358 Ry ewald contribution = -540.94665534 Ry smearing contrib. (-TS) = -0.00051835 Ry convergence has been achieved in 11 iterations Writing output data file MnGe.save init_run : 4.30s CPU 2.26s WALL ( 1 calls) electrons : 92.86s CPU 51.61s WALL ( 1 calls) Called by init_run: wfcinit : 3.68s CPU 1.92s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 79.17s CPU 44.47s WALL ( 11 calls) sum_band : 11.40s CPU 5.93s WALL ( 11 calls) v_of_rho : 0.28s CPU 0.14s WALL ( 12 calls) v_h : 0.06s CPU 0.03s WALL ( 12 calls) v_xc : 0.22s CPU 0.11s WALL ( 12 calls) newd : 2.13s CPU 1.10s WALL ( 12 calls) mix_rho : 0.09s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.15s WALL ( 253 calls) cegterg : 76.14s CPU 42.92s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.12s WALL ( 121 calls) addusdens : 0.11s CPU 0.07s WALL ( 11 calls) Called by *egterg: h_psi : 53.74s CPU 28.81s WALL ( 471 calls) s_psi : 2.72s CPU 1.49s WALL ( 471 calls) g_psi : 0.10s CPU 0.06s WALL ( 339 calls) cdiaghg : 12.33s CPU 8.14s WALL ( 460 calls) cegterg:over : 3.39s CPU 2.03s WALL ( 339 calls) cegterg:upda : 2.93s CPU 1.69s WALL ( 339 calls) cegterg:last : 0.74s CPU 0.59s WALL ( 121 calls) cdiaghg:chol : 0.76s CPU 0.48s WALL ( 460 calls) cdiaghg:inve : 0.48s CPU 0.34s WALL ( 460 calls) cdiaghg:para : 0.87s CPU 0.56s WALL ( 920 calls) Called by h_psi: h_psi:vloc : 45.17s CPU 24.16s WALL ( 471 calls) h_psi:vnl : 8.46s CPU 4.56s WALL ( 471 calls) add_vuspsi : 4.81s CPU 2.57s WALL ( 471 calls) General routines calbec : 5.10s CPU 2.71s WALL ( 592 calls) fft : 0.21s CPU 0.11s WALL ( 224 calls) fftw : 51.38s CPU 27.35s WALL ( 145548 calls) Parallel routines fft_scatter : 21.38s CPU 11.47s WALL ( 145772 calls) PWSCF : 1m39.60s CPU 0m56.66s WALL This run was terminated on: 4: 0:54 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=