Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:32:10 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 2630 2630 379 Max 49 49 14 2639 2639 388 Sum 1757 1757 489 94901 94901 13803 bravais-lattice index = 14 lattice parameter (alat) = 8.3110 a.u. unit-cell volume = 981.3169 (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)= 8.311015 celldm(2)= 1.000000 celldm(3)= 1.709413 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 1.709413 ) 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 0.584996 ) 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 0.1949987), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1949987), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1949987), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1949987), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1949987), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1949987), 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: 94901 G-vectors FFT dimensions: ( 48, 48, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 666, 70) NL pseudopotentials 0.83 Mb ( 333, 164) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2639) G-vector shells 0.01 Mb ( 1245) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 666, 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 3.2 secs per-process dynamical memory: 39.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 7.4 secs total energy = -569.97169311 Ry Harris-Foulkes estimate = -573.63939664 Ry estimated scf accuracy < 4.34728313 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-03, avg # of iterations = 4.7 total cpu time spent up to now is 12.1 secs total energy = -566.20000808 Ry Harris-Foulkes estimate = -589.02976238 Ry estimated scf accuracy < 115.21876188 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-03, avg # of iterations = 6.9 total cpu time spent up to now is 17.8 secs total energy = -572.93112412 Ry Harris-Foulkes estimate = -573.14194131 Ry estimated scf accuracy < 1.40064018 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 5.3 total cpu time spent up to now is 21.4 secs total energy = -573.06506375 Ry Harris-Foulkes estimate = -573.13895686 Ry estimated scf accuracy < 0.31536067 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 2.8 total cpu time spent up to now is 24.4 secs total energy = -573.12414917 Ry Harris-Foulkes estimate = -573.13635345 Ry estimated scf accuracy < 0.16824600 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 1.0 total cpu time spent up to now is 26.9 secs total energy = -573.12295127 Ry Harris-Foulkes estimate = -573.12779196 Ry estimated scf accuracy < 0.04380279 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-05, avg # of iterations = 3.5 total cpu time spent up to now is 30.0 secs total energy = -573.12905947 Ry Harris-Foulkes estimate = -573.12907452 Ry estimated scf accuracy < 0.00012709 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 5.4 total cpu time spent up to now is 34.6 secs total energy = -573.12928537 Ry Harris-Foulkes estimate = -573.12938321 Ry estimated scf accuracy < 0.00106310 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 2.8 total cpu time spent up to now is 37.7 secs total energy = -573.12928748 Ry Harris-Foulkes estimate = -573.12931405 Ry estimated scf accuracy < 0.00017828 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 2.2 total cpu time spent up to now is 40.5 secs total energy = -573.12930228 Ry Harris-Foulkes estimate = -573.12930376 Ry estimated scf accuracy < 0.00001050 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 43.3 secs total energy = -573.12930294 Ry Harris-Foulkes estimate = -573.12930316 Ry estimated scf accuracy < 0.00000150 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 2.8 total cpu time spent up to now is 46.2 secs total energy = -573.12930304 Ry Harris-Foulkes estimate = -573.12930306 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 3.1 total cpu time spent up to now is 49.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11885 PWs) bands (ev): -69.7888 -69.7888 -69.7773 -69.7773 -39.6375 -39.6375 -39.6129 -39.6129 -38.4890 -38.4890 -38.4452 -38.4452 -38.3900 -38.3900 -38.3865 -38.3865 -26.2430 -26.2430 -26.2053 -26.2053 -9.3194 -9.3194 -9.2290 -9.2290 -8.2569 -8.2569 -8.2163 -8.2163 -8.1344 -8.1344 -8.1158 -8.1158 -0.2992 -0.2992 0.4420 0.4420 5.3701 5.3701 5.9377 5.9377 6.7219 6.7219 7.0790 7.0790 7.1848 7.1848 7.4153 7.4153 7.4630 7.4630 7.6439 7.6439 7.7082 7.7082 7.9137 7.9137 8.9316 8.9316 9.0179 9.0179 9.2384 9.2384 9.3948 9.3948 9.5271 9.5271 9.6267 9.6267 10.0488 10.0488 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 0.0000 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 ( 11856 PWs) bands (ev): -69.7861 -69.7861 -69.7782 -69.7782 -39.6375 -39.6375 -39.6129 -39.6129 -38.4890 -38.4890 -38.4451 -38.4451 -38.3899 -38.3899 -38.3863 -38.3863 -26.2429 -26.2429 -26.2053 -26.2053 -9.3178 -9.3178 -9.2308 -9.2308 -8.2535 -8.2535 -8.2158 -8.2158 -8.1350 -8.1350 -8.1208 -8.1208 -0.1143 -0.1143 0.2586 0.2586 5.5078 5.5078 5.9353 5.9353 6.1657 6.1657 7.1065 7.1065 7.3633 7.3633 7.4217 7.4217 7.4934 7.4934 7.7506 7.7506 7.8003 7.8003 7.9198 7.9198 8.4461 8.4461 8.9987 8.9987 9.0337 9.0337 9.1082 9.1082 9.5009 9.5009 9.6488 9.6488 10.0563 10.0563 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 0.0000 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 ( 11856 PWs) bands (ev): -69.7863 -69.7863 -69.7775 -69.7775 -39.6353 -39.6353 -39.6154 -39.6154 -38.4853 -38.4853 -38.4499 -38.4499 -38.3897 -38.3897 -38.3867 -38.3867 -26.2357 -26.2357 -26.2052 -26.2052 -9.3214 -9.3214 -9.2488 -9.2488 -8.2653 -8.2653 -8.2380 -8.2380 -8.1483 -8.1483 -8.1105 -8.1105 -0.0434 -0.0434 0.5514 0.5514 5.5134 5.5134 5.9479 5.9479 6.4907 6.4907 6.7294 6.7294 6.7797 6.7797 7.3192 7.3192 7.3748 7.3748 7.5142 7.5142 7.9444 7.9444 7.9636 7.9636 8.0765 8.0765 8.3877 8.3877 8.4465 8.4465 8.9557 8.9557 9.3951 9.3951 9.6176 9.6176 10.2316 10.2316 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 0.9902 0.9902 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 ( 11829 PWs) bands (ev): -69.7839 -69.7839 -69.7778 -69.7778 -39.6353 -39.6353 -39.6154 -39.6154 -38.4853 -38.4853 -38.4498 -38.4498 -38.3897 -38.3897 -38.3867 -38.3867 -26.2356 -26.2356 -26.2052 -26.2052 -9.3204 -9.3204 -9.2503 -9.2503 -8.2641 -8.2641 -8.2388 -8.2388 -8.1469 -8.1469 -8.1133 -8.1133 0.1112 0.1112 0.4190 0.4190 5.5123 5.5123 5.9449 5.9449 6.0204 6.0204 6.6593 6.6593 6.7888 6.7888 7.4078 7.4078 7.4930 7.4930 7.5969 7.5969 7.9283 7.9283 8.0953 8.0953 8.2312 8.2312 8.4450 8.4450 8.4819 8.4819 8.8866 8.8866 9.1973 9.1973 9.6419 9.6419 9.8302 9.8302 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 0.9620 0.9620 0.0012 0.0012 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 ( 11844 PWs) bands (ev): -69.7819 -69.7819 -69.7805 -69.7805 -39.6295 -39.6295 -39.6219 -39.6219 -38.4752 -38.4752 -38.4616 -38.4616 -38.3888 -38.3888 -38.3876 -38.3876 -26.2202 -26.2202 -26.2085 -26.2085 -9.3189 -9.3189 -9.2916 -9.2916 -8.2912 -8.2912 -8.2768 -8.2768 -8.1356 -8.1356 -8.1118 -8.1118 0.4762 0.4762 0.7021 0.7021 5.5820 5.5820 5.6608 5.6608 6.1155 6.1155 6.1311 6.1311 6.5279 6.5279 6.6508 6.6508 7.3672 7.3672 7.4286 7.4286 7.6806 7.6806 7.9393 7.9393 7.9820 7.9820 8.0825 8.0825 8.1381 8.1381 8.6796 8.6796 9.5159 9.5159 9.6205 9.6205 10.9538 10.9538 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 0.9848 0.9848 0.5217 0.5217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1950 ( 11863 PWs) bands (ev): -69.7834 -69.7834 -69.7805 -69.7805 -39.6295 -39.6295 -39.6219 -39.6219 -38.4752 -38.4752 -38.4616 -38.4616 -38.3888 -38.3888 -38.3877 -38.3877 -26.2202 -26.2202 -26.2086 -26.2086 -9.3189 -9.3189 -9.2924 -9.2924 -8.2920 -8.2920 -8.2786 -8.2786 -8.1330 -8.1330 -8.1116 -8.1116 0.5483 0.5483 0.6865 0.6865 5.1883 5.1883 5.4965 5.4965 6.1158 6.1158 6.3463 6.3463 6.4905 6.4905 6.6539 6.6539 7.3764 7.3764 7.4379 7.4379 7.6837 7.6837 7.9557 7.9557 8.0010 8.0010 8.1189 8.1189 8.5929 8.5929 8.9915 8.9915 9.4397 9.4397 9.5908 9.5908 10.0938 10.0938 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 0.8175 0.8175 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 ( 11869 PWs) bands (ev): -69.7840 -69.7840 -69.7805 -69.7805 -39.6337 -39.6337 -39.6176 -39.6176 -38.4827 -38.4827 -38.4541 -38.4541 -38.3892 -38.3892 -38.3865 -38.3865 -26.2290 -26.2290 -26.2044 -26.2044 -9.3242 -9.3242 -9.2639 -9.2639 -8.2842 -8.2842 -8.2399 -8.2399 -8.1612 -8.1612 -8.1112 -8.1112 0.1464 0.1464 0.6118 0.6118 5.5627 5.5627 5.8424 5.8424 6.4656 6.4656 6.7342 6.7342 6.7862 6.7862 6.9923 6.9923 7.2646 7.2646 7.5117 7.5117 7.5952 7.5952 7.9171 7.9171 8.0866 8.0866 8.2646 8.2646 8.3619 8.3619 8.9012 8.9012 9.0422 9.0422 9.1513 9.1513 9.8497 9.8497 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 0.9796 0.9796 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 ( 11843 PWs) bands (ev): -69.7844 -69.7844 -69.7781 -69.7781 -39.6337 -39.6337 -39.6176 -39.6176 -38.4827 -38.4827 -38.4541 -38.4541 -38.3891 -38.3891 -38.3865 -38.3865 -26.2290 -26.2290 -26.2044 -26.2044 -9.3236 -9.3236 -9.2651 -9.2651 -8.2847 -8.2847 -8.2404 -8.2404 -8.1591 -8.1591 -8.1130 -8.1130 0.2698 0.2698 0.5246 0.5246 5.4572 5.4572 5.7945 5.7945 6.2876 6.2876 6.5825 6.5825 6.7405 6.7405 7.1126 7.1126 7.1506 7.1506 7.5186 7.5186 7.8483 7.8483 7.8666 7.8666 8.0764 8.0764 8.1586 8.1586 8.3615 8.3615 8.7147 8.7147 9.4211 9.4211 9.6777 9.6777 10.1087 10.1087 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 0.9903 0.9903 0.1954 0.1954 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 ( 11871 PWs) bands (ev): -69.7825 -69.7825 -69.7818 -69.7818 -39.6292 -39.6292 -39.6229 -39.6229 -38.4752 -38.4752 -38.4643 -38.4643 -38.3879 -38.3879 -38.3867 -38.3867 -26.2154 -26.2154 -26.2060 -26.2060 -9.3256 -9.3256 -9.2964 -9.2964 -8.3144 -8.3144 -8.2631 -8.2631 -8.1521 -8.1521 -8.1140 -8.1140 0.5121 0.5121 0.6792 0.6792 5.5492 5.5492 5.9016 5.9016 6.0429 6.0429 6.4866 6.4866 6.5490 6.5490 6.6540 6.6540 6.9924 6.9924 7.1556 7.1556 7.9013 7.9013 7.9293 7.9293 7.9972 7.9972 8.2349 8.2349 8.3192 8.3192 8.8184 8.8184 9.0133 9.0133 9.0284 9.0284 10.3952 10.3952 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 0.0009 0.0009 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 ( 11859 PWs) bands (ev): -69.7825 -69.7825 -69.7810 -69.7810 -39.6291 -39.6291 -39.6230 -39.6230 -38.4751 -38.4751 -38.4643 -38.4643 -38.3878 -38.3878 -38.3867 -38.3867 -26.2154 -26.2154 -26.2060 -26.2060 -9.3256 -9.3256 -9.2969 -9.2969 -8.3155 -8.3155 -8.2636 -8.2636 -8.1510 -8.1510 -8.1136 -8.1136 0.5679 0.5679 0.6769 0.6769 5.4641 5.4641 5.6758 5.6758 6.1515 6.1515 6.2459 6.2459 6.4716 6.4716 6.6694 6.6694 7.0035 7.0035 7.1397 7.1397 7.8923 7.8923 7.9349 7.9349 8.0166 8.0166 8.2457 8.2457 8.3960 8.3960 8.8603 8.8603 9.3172 9.3172 9.5033 9.5033 10.3098 10.3098 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 0.0004 0.0004 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 ( 11842 PWs) bands (ev): -69.7819 -69.7819 -69.7801 -69.7801 -39.6278 -39.6278 -39.6254 -39.6254 -38.4738 -38.4738 -38.4697 -38.4697 -38.3859 -38.3859 -38.3854 -38.3854 -26.2066 -26.2066 -26.2030 -26.2030 -9.3318 -9.3318 -9.3139 -9.3139 -8.3254 -8.3254 -8.2849 -8.2849 -8.1484 -8.1484 -8.1222 -8.1222 0.5724 0.5724 0.6269 0.6269 5.7795 5.7795 6.1167 6.1167 6.2715 6.2715 6.3555 6.3555 6.5011 6.5011 6.6251 6.6251 6.7673 6.7673 6.9330 6.9330 7.7695 7.7695 7.8941 7.8941 8.1486 8.1486 8.3256 8.3256 8.6017 8.6017 8.8007 8.8007 8.9153 8.9153 9.0736 9.0736 10.1849 10.1849 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 0.3363 0.3363 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 0.1950 ( 11878 PWs) bands (ev): -69.7825 -69.7825 -69.7824 -69.7824 -39.6278 -39.6278 -39.6254 -39.6254 -38.4738 -38.4738 -38.4697 -38.4697 -38.3860 -38.3860 -38.3855 -38.3855 -26.2066 -26.2066 -26.2030 -26.2030 -9.3318 -9.3318 -9.3140 -9.3140 -8.3259 -8.3259 -8.2844 -8.2844 -8.1491 -8.1491 -8.1224 -8.1224 0.6041 0.6041 0.6446 0.6446 5.8577 5.8577 6.0445 6.0445 6.2632 6.2632 6.3100 6.3100 6.3476 6.3476 6.5544 6.5544 6.7059 6.7059 6.7904 6.7904 7.7274 7.7274 7.9064 7.9064 7.9545 7.9545 8.2354 8.2354 8.3136 8.3136 8.9642 8.9642 9.2696 9.2696 9.4183 9.4183 10.4839 10.4839 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1393 ev ! total energy = -573.12930306 Ry Harris-Foulkes estimate = -573.12930306 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -569.06948771 Ry hartree contribution = 300.64757318 Ry xc contribution = -95.72979735 Ry ewald contribution = -208.97716422 Ry smearing contrib. (-TS) = -0.00042696 Ry convergence has been achieved in 13 iterations Writing output data file SrMnGe.save init_run : 1.65s CPU 1.72s WALL ( 1 calls) electrons : 45.61s CPU 46.11s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.08s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.92s CPU 39.28s WALL ( 13 calls) sum_band : 5.64s CPU 5.70s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.06s WALL ( 14 calls) newd : 0.98s CPU 0.99s WALL ( 14 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.18s WALL ( 324 calls) cegterg : 36.64s CPU 36.92s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.39s WALL ( 156 calls) addusdens : 0.56s CPU 0.56s WALL ( 13 calls) Called by *egterg: h_psi : 24.18s CPU 24.37s WALL ( 725 calls) s_psi : 1.17s CPU 1.20s WALL ( 725 calls) g_psi : 0.07s CPU 0.08s WALL ( 557 calls) cdiaghg : 6.34s CPU 6.40s WALL ( 713 calls) cegterg:over : 1.81s CPU 1.82s WALL ( 557 calls) cegterg:upda : 1.76s CPU 1.72s WALL ( 557 calls) cegterg:last : 0.65s CPU 0.67s WALL ( 168 calls) cdiaghg:chol : 0.36s CPU 0.38s WALL ( 713 calls) cdiaghg:inve : 0.26s CPU 0.25s WALL ( 713 calls) cdiaghg:para : 0.44s CPU 0.44s WALL ( 1426 calls) Called by h_psi: h_psi:vloc : 20.92s CPU 21.10s WALL ( 725 calls) h_psi:vnl : 3.14s CPU 3.13s WALL ( 725 calls) add_vuspsi : 1.65s CPU 1.61s WALL ( 725 calls) General routines calbec : 2.00s CPU 2.04s WALL ( 881 calls) fft : 0.11s CPU 0.09s WALL ( 262 calls) fftw : 23.38s CPU 23.58s WALL ( 142496 calls) Parallel routines fft_scatter : 8.32s CPU 8.26s WALL ( 142758 calls) PWSCF : 50.11s CPU 51.52s WALL This run was terminated on: 18:33: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=