Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:32:14 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 36 processors 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 k-point group (pool) 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 48 48 13 2632 2632 379 Max 49 49 14 2645 2645 388 Sum 1757 1757 489 95029 95029 13819 bravais-lattice index = 14 lattice parameter (alat) = 8.3148 a.u. unit-cell volume = 982.4709 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 8.314794 celldm(2)= 1.000000 celldm(3)= 1.709091 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 1.709091 ) 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 0.585106 ) 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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) Mn 15.00 54.93800 Mn( 1.00) Sr 10.00 87.62000 Sr( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1950355), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1950355), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1950355), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1950355), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1950355), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1950355), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 95029 G-vectors FFT dimensions: ( 48, 48, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 670, 70) NL pseudopotentials 0.84 Mb ( 335, 164) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2645) G-vector shells 0.01 Mb ( 1225) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 670, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 164, 2, 70) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 57.98236, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 39.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 7.0 secs total energy = -573.20882381 Ry Harris-Foulkes estimate = -573.87687820 Ry estimated scf accuracy < 0.88433554 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 4.0 total cpu time spent up to now is 11.1 secs total energy = -571.71861454 Ry Harris-Foulkes estimate = -574.76535772 Ry estimated scf accuracy < 16.87167151 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 5.2 total cpu time spent up to now is 15.5 secs total energy = -572.63993828 Ry Harris-Foulkes estimate = -574.71448895 Ry estimated scf accuracy < 20.82525422 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 4.8 total cpu time spent up to now is 19.6 secs total energy = -573.65436631 Ry Harris-Foulkes estimate = -573.67646264 Ry estimated scf accuracy < 0.07800039 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 4.9 total cpu time spent up to now is 23.2 secs total energy = -573.66196490 Ry Harris-Foulkes estimate = -573.66517879 Ry estimated scf accuracy < 0.01528224 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 2.2 total cpu time spent up to now is 26.1 secs total energy = -573.66292040 Ry Harris-Foulkes estimate = -573.66325999 Ry estimated scf accuracy < 0.00204595 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-06, avg # of iterations = 4.2 total cpu time spent up to now is 29.4 secs total energy = -573.66305799 Ry Harris-Foulkes estimate = -573.66312543 Ry estimated scf accuracy < 0.00043924 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-07, avg # of iterations = 3.6 total cpu time spent up to now is 32.5 secs total energy = -573.66311455 Ry Harris-Foulkes estimate = -573.66311930 Ry estimated scf accuracy < 0.00001889 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 35.6 secs total energy = -573.66311778 Ry Harris-Foulkes estimate = -573.66311831 Ry estimated scf accuracy < 0.00000356 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 2.2 total cpu time spent up to now is 38.3 secs total energy = -573.66311803 Ry Harris-Foulkes estimate = -573.66311805 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 3.9 total cpu time spent up to now is 42.1 secs total energy = -573.66311807 Ry Harris-Foulkes estimate = -573.66311808 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-11, avg # of iterations = 1.0 total cpu time spent up to now is 44.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11901 PWs) bands (ev): -69.6030 -69.6030 -69.5937 -69.5937 -39.3796 -39.3796 -39.3581 -39.3581 -38.2259 -38.2259 -38.1896 -38.1896 -38.1124 -38.1124 -38.1077 -38.1077 -26.7337 -26.7337 -26.7079 -26.7079 -9.6034 -9.6034 -9.5007 -9.5007 -8.4892 -8.4892 -8.4651 -8.4651 -8.3571 -8.3571 -8.3519 -8.3519 -0.2785 -0.2785 0.7861 0.7861 5.1542 5.1542 6.4713 6.4713 6.8438 6.8438 6.8781 6.8781 7.4221 7.4221 7.7091 7.7091 7.7977 7.7977 7.8387 7.8387 8.4094 8.4094 9.0191 9.0191 9.0351 9.0351 9.0872 9.0872 9.2249 9.2249 9.5429 9.5429 10.0814 10.0814 10.0938 10.0938 10.4392 10.4392 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 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 0.1950 ( 11876 PWs) bands (ev): -69.6003 -69.6003 -69.5949 -69.5949 -39.3796 -39.3796 -39.3581 -39.3581 -38.2259 -38.2259 -38.1896 -38.1896 -38.1124 -38.1124 -38.1075 -38.1075 -26.7335 -26.7335 -26.7081 -26.7081 -9.6013 -9.6013 -9.5032 -9.5032 -8.4834 -8.4834 -8.4652 -8.4652 -8.3595 -8.3595 -8.3570 -8.3570 -0.1283 -0.1283 0.6372 0.6372 5.2687 5.2687 5.9870 5.9870 6.8733 6.8733 6.9081 6.9081 7.4200 7.4200 7.6671 7.6671 7.7527 7.7527 8.0084 8.0084 8.5721 8.5721 8.8495 8.8495 8.9998 8.9998 9.0259 9.0259 9.0901 9.0901 9.3101 9.3101 9.5464 9.5464 10.9188 10.9188 11.0158 11.0158 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 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 0.2000-0.0000 ( 11874 PWs) bands (ev): -69.6007 -69.6007 -69.5938 -69.5938 -39.3776 -39.3776 -39.3602 -39.3602 -38.2225 -38.2225 -38.1932 -38.1932 -38.1120 -38.1120 -38.1081 -38.1081 -26.7299 -26.7299 -26.7090 -26.7090 -9.6037 -9.6037 -9.5213 -9.5213 -8.4968 -8.4968 -8.4734 -8.4734 -8.3831 -8.3831 -8.3506 -8.3506 -0.0335 -0.0335 0.8800 0.8800 5.4592 5.4592 6.3511 6.3511 6.4166 6.4166 6.8510 6.8510 6.9723 6.9723 7.5266 7.5266 7.5563 7.5563 8.3214 8.3214 8.4091 8.4091 8.6250 8.6250 8.7947 8.7947 8.9103 8.9103 9.2643 9.2643 9.4109 9.4109 9.8009 9.8009 10.2247 10.2247 10.6159 10.6159 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 0.9938 0.9938 0.0006 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 = 0.0000 0.2000 0.1950 ( 11858 PWs) bands (ev): -69.5993 -69.5993 -69.5939 -69.5939 -39.3776 -39.3776 -39.3601 -39.3601 -38.2225 -38.2225 -38.1931 -38.1931 -38.1119 -38.1119 -38.1081 -38.1081 -26.7297 -26.7297 -26.7092 -26.7092 -9.6022 -9.6022 -9.5233 -9.5233 -8.4957 -8.4957 -8.4729 -8.4729 -8.3822 -8.3822 -8.3540 -8.3540 0.0929 0.0929 0.7732 0.7732 5.4453 5.4453 5.8766 5.8766 6.5921 6.5921 6.8907 6.8907 6.9700 6.9700 7.4813 7.4813 7.5595 7.5595 8.3298 8.3298 8.4426 8.4426 8.7379 8.7379 8.7948 8.7948 8.8890 8.8890 9.0108 9.0108 9.3761 9.3761 9.7207 9.7207 10.4265 10.4265 10.8069 10.8069 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 0.0387 0.0387 0.0006 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 = 0.0000 0.4000-0.0000 ( 11870 PWs) bands (ev): -69.5975 -69.5975 -69.5962 -69.5962 -39.3722 -39.3722 -39.3656 -39.3656 -38.2136 -38.2136 -38.2024 -38.2024 -38.1108 -38.1108 -38.1093 -38.1093 -26.7214 -26.7214 -26.7134 -26.7134 -9.5961 -9.5961 -9.5651 -9.5651 -8.5161 -8.5161 -8.4943 -8.4943 -8.3908 -8.3908 -8.3632 -8.3632 0.5304 0.5304 0.9251 0.9251 5.5684 5.5684 5.6595 5.6595 6.2577 6.2577 6.9034 6.9034 6.9912 6.9912 7.1463 7.1463 7.8891 7.8891 8.0921 8.0921 8.2036 8.2036 8.3564 8.3564 8.4709 8.4709 8.5870 8.5870 8.8298 8.8298 8.8748 8.8748 9.9090 9.9090 10.0576 10.0576 11.1784 11.1784 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 0.9996 0.9996 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 0.1950 ( 11877 PWs) bands (ev): -69.5985 -69.5985 -69.5957 -69.5957 -39.3722 -39.3722 -39.3656 -39.3656 -38.2136 -38.2136 -38.2024 -38.2024 -38.1108 -38.1108 -38.1094 -38.1094 -26.7213 -26.7213 -26.7134 -26.7134 -9.5960 -9.5960 -9.5661 -9.5661 -8.5176 -8.5176 -8.4966 -8.4966 -8.3872 -8.3872 -8.3626 -8.3626 0.6003 0.6003 0.9149 0.9149 5.1766 5.1766 5.4103 5.4103 6.6037 6.6037 6.9307 6.9307 6.9917 6.9917 7.1283 7.1283 7.8964 7.8964 8.1536 8.1536 8.2606 8.2606 8.3669 8.3669 8.4977 8.4977 8.5695 8.5695 9.0609 9.0609 9.4524 9.4524 9.7572 9.7572 9.8903 9.8903 10.3127 10.3127 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 11877 PWs) bands (ev): -69.5990 -69.5990 -69.5955 -69.5955 -39.3760 -39.3760 -39.3619 -39.3619 -38.2199 -38.2199 -38.1962 -38.1962 -38.1115 -38.1115 -38.1083 -38.1083 -26.7266 -26.7266 -26.7097 -26.7097 -9.6041 -9.6041 -9.5381 -9.5381 -8.5062 -8.5062 -8.4745 -8.4745 -8.4057 -8.4057 -8.3557 -8.3557 0.1701 0.1701 0.9443 0.9443 5.7157 5.7157 6.1075 6.1075 6.4251 6.4251 6.6380 6.6380 6.9494 6.9494 7.3117 7.3117 7.6085 7.6085 8.2312 8.2312 8.3204 8.3204 8.3406 8.3406 8.7134 8.7134 8.8140 8.8140 9.3735 9.3735 9.4745 9.4745 9.5970 9.5970 9.7108 9.7108 10.0301 10.0301 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 0.1959 0.1959 0.0001 0.0001 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 0.1950 ( 11860 PWs) bands (ev): -69.5992 -69.5992 -69.5940 -69.5940 -39.3760 -39.3760 -39.3619 -39.3619 -38.2199 -38.2199 -38.1962 -38.1962 -38.1114 -38.1114 -38.1083 -38.1083 -26.7265 -26.7265 -26.7099 -26.7099 -9.6031 -9.6031 -9.5397 -9.5397 -8.5068 -8.5068 -8.4745 -8.4745 -8.4035 -8.4035 -8.3579 -8.3579 0.2797 0.2797 0.8652 0.8652 5.5777 5.5777 5.9135 5.9135 6.4120 6.4120 6.5610 6.5610 6.9795 6.9795 7.3148 7.3148 7.6174 7.6174 8.3302 8.3302 8.3837 8.3837 8.5180 8.5180 8.7109 8.7109 8.7834 8.7834 9.0641 9.0641 9.0901 9.0901 9.7690 9.7690 10.0208 10.0208 10.8280 10.8280 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 0.2263 0.2263 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 11889 PWs) bands (ev): -69.5978 -69.5978 -69.5972 -69.5972 -39.3717 -39.3717 -39.3664 -39.3664 -38.2130 -38.2130 -38.2039 -38.2039 -38.1103 -38.1103 -38.1090 -38.1090 -26.7193 -26.7193 -26.7129 -26.7129 -9.5987 -9.5987 -9.5739 -9.5739 -8.5292 -8.5292 -8.4808 -8.4808 -8.4213 -8.4213 -8.3678 -8.3678 0.6312 0.6312 0.9557 0.9557 5.5655 5.5655 5.6430 5.6430 6.4533 6.4533 6.9231 6.9231 7.0147 7.0147 7.1262 7.1262 7.7886 7.7886 7.8538 7.8538 8.1829 8.1829 8.2175 8.2175 8.5831 8.5831 8.6655 8.6655 8.9106 8.9106 8.9585 8.9585 9.6273 9.6273 9.6631 9.6631 10.4409 10.4409 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 0.9997 0.9997 0.8919 0.8919 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 0.1950 ( 11871 PWs) bands (ev): -69.5976 -69.5976 -69.5960 -69.5960 -39.3717 -39.3717 -39.3663 -39.3663 -38.2129 -38.2129 -38.2039 -38.2039 -38.1103 -38.1103 -38.1090 -38.1090 -26.7193 -26.7193 -26.7129 -26.7129 -9.5986 -9.5986 -9.5746 -9.5746 -8.5303 -8.5303 -8.4827 -8.4827 -8.4188 -8.4188 -8.3674 -8.3674 0.6954 0.6954 0.9478 0.9478 5.3291 5.3291 5.3981 5.3981 6.5956 6.5956 6.9156 6.9156 6.9819 6.9819 7.1411 7.1411 7.8195 7.8195 8.0316 8.0316 8.2145 8.2145 8.2686 8.2686 8.5684 8.5684 8.6111 8.6111 8.9575 8.9575 9.1917 9.1917 9.6336 9.6336 9.8596 9.8596 10.3575 10.3575 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 0.9999 0.9999 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 11850 PWs) bands (ev): -69.5968 -69.5968 -69.5951 -69.5951 -39.3702 -39.3702 -39.3682 -39.3682 -38.2108 -38.2108 -38.2074 -38.2074 -38.1092 -38.1092 -38.1087 -38.1087 -26.7153 -26.7153 -26.7128 -26.7128 -9.6016 -9.6016 -9.5923 -9.5923 -8.5359 -8.5359 -8.4971 -8.4971 -8.4295 -8.4295 -8.3886 -8.3886 0.8418 0.8418 0.9695 0.9695 5.3491 5.3491 5.4429 5.4429 6.9892 6.9892 7.0598 7.0598 7.1374 7.1374 7.3647 7.3647 7.7221 7.7221 7.7946 7.7946 7.9815 7.9815 8.0363 8.0363 8.5881 8.5881 8.8020 8.8020 8.8127 8.8127 9.0057 9.0057 9.2865 9.2865 9.4042 9.4042 9.9663 9.9663 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 0.9996 0.9996 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1950 ( 11884 PWs) bands (ev): -69.5974 -69.5974 -69.5973 -69.5973 -39.3703 -39.3703 -39.3682 -39.3682 -38.2109 -38.2109 -38.2074 -38.2074 -38.1092 -38.1092 -38.1087 -38.1087 -26.7152 -26.7152 -26.7128 -26.7128 -9.6014 -9.6014 -9.5924 -9.5924 -8.5359 -8.5359 -8.4960 -8.4960 -8.4308 -8.4308 -8.3892 -8.3892 0.8826 0.8826 0.9776 0.9776 5.2298 5.2298 5.4084 5.4084 6.7014 6.7014 7.0813 7.0813 7.1609 7.1609 7.2069 7.2069 7.7877 7.7877 7.9452 7.9452 8.0077 8.0077 8.0661 8.0661 8.5833 8.5833 8.7871 8.7871 8.8107 8.8107 8.9223 8.9223 9.5678 9.5678 9.6634 9.6634 9.9146 9.9146 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 0.9997 0.9997 0.0011 0.0011 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6942 ev ! total energy = -573.66311807 Ry Harris-Foulkes estimate = -573.66311808 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -404.15443430 Ry hartree contribution = 218.09869419 Ry xc contribution = -95.16892857 Ry ewald contribution = -292.43815438 Ry smearing contrib. (-TS) = -0.00029501 Ry convergence has been achieved in 12 iterations Writing output data file SrMnGe.save init_run : 1.31s CPU 1.41s WALL ( 1 calls) electrons : 41.20s CPU 41.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.08s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.02s CPU 35.42s WALL ( 12 calls) sum_band : 5.21s CPU 5.27s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.89s CPU 0.92s WALL ( 13 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 300 calls) cegterg : 32.91s CPU 33.23s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.36s WALL ( 144 calls) addusdens : 0.51s CPU 0.52s WALL ( 12 calls) Called by *egterg: h_psi : 21.68s CPU 21.89s WALL ( 680 calls) s_psi : 1.11s CPU 1.08s WALL ( 680 calls) g_psi : 0.08s CPU 0.07s WALL ( 524 calls) cdiaghg : 5.86s CPU 5.99s WALL ( 668 calls) cegterg:over : 1.60s CPU 1.62s WALL ( 524 calls) cegterg:upda : 1.59s CPU 1.58s WALL ( 524 calls) cegterg:last : 0.47s CPU 0.47s WALL ( 144 calls) cdiaghg:chol : 0.30s CPU 0.35s WALL ( 668 calls) cdiaghg:inve : 0.24s CPU 0.23s WALL ( 668 calls) cdiaghg:para : 0.36s CPU 0.40s WALL ( 1336 calls) Called by h_psi: h_psi:vloc : 18.70s CPU 18.94s WALL ( 680 calls) h_psi:vnl : 2.86s CPU 2.83s WALL ( 680 calls) add_vuspsi : 1.44s CPU 1.45s WALL ( 680 calls) General routines calbec : 1.90s CPU 1.87s WALL ( 824 calls) fft : 0.07s CPU 0.08s WALL ( 243 calls) fftw : 20.94s CPU 21.25s WALL ( 128480 calls) Parallel routines fft_scatter : 7.42s CPU 7.47s WALL ( 128723 calls) PWSCF : 45.34s CPU 47.35s WALL This run was terminated on: 18:33: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=