Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 3:44 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 29 18 5 1011 472 75 Max 30 19 6 1020 488 80 Sum 1075 661 199 36585 17343 2787 bravais-lattice index = 14 lattice parameter (alat) = 7.7554 a.u. unit-cell volume = 508.4078 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 7.755435 celldm(2)= 1.000000 celldm(3)= 1.258528 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.258528 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.794579 ) 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 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) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1589158), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3178316), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1589158), wk = 0.0244898 k( 6) = ( 0.0000000 0.1649572 0.3178316), wk = 0.0244898 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1589158), wk = 0.0244898 k( 9) = ( 0.0000000 0.3299144 0.3178316), wk = 0.0244898 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1589158), wk = 0.0244898 k( 12) = ( 0.0000000 0.4948717 0.3178316), wk = 0.0244898 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1589158), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3178316), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1589158), wk = 0.0489796 k( 18) = ( 0.1428571 0.4123930 0.3178316), wk = 0.0489796 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1589158), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3178316), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1589158), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3178316), wk = 0.0489796 k( 25) = ( 0.0000000 0.1649572 -0.1589158), wk = 0.0244898 k( 26) = ( 0.0000000 0.1649572 -0.3178316), wk = 0.0244898 k( 27) = ( 0.0000000 0.3299144 -0.1589158), wk = 0.0244898 k( 28) = ( 0.0000000 0.3299144 -0.3178316), wk = 0.0244898 k( 29) = ( 0.0000000 0.4948717 -0.1589158), wk = 0.0244898 k( 30) = ( 0.0000000 0.4948717 -0.3178316), wk = 0.0244898 k( 31) = ( -0.1428571 0.4123930 -0.1589158), wk = 0.0489796 k( 32) = ( -0.1428571 0.4123930 -0.3178316), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 k( 25) = ( 0.0000000 0.1428571 -0.2000000), wk = 0.0244898 k( 26) = ( 0.0000000 0.1428571 -0.4000000), wk = 0.0244898 k( 27) = ( 0.0000000 0.2857143 -0.2000000), wk = 0.0244898 k( 28) = ( 0.0000000 0.2857143 -0.4000000), wk = 0.0244898 k( 29) = ( 0.0000000 0.4285714 -0.2000000), wk = 0.0244898 k( 30) = ( 0.0000000 0.4285714 -0.4000000), wk = 0.0244898 k( 31) = ( -0.1428571 0.4285714 -0.2000000), wk = 0.0489796 k( 32) = ( -0.1428571 0.4285714 -0.4000000), wk = 0.0489796 Dense grid: 36585 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 17343 G-vectors FFT dimensions: ( 32, 32, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 134, 26) NL pseudopotentials 0.06 Mb ( 67, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1020) G-vector shells 0.00 Mb ( 491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 134, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.05 Mb ( 62, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 17.99100, renormalised to 18.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 19.6 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.9 total cpu time spent up to now is 4.6 secs total energy = -93.89162812 Ry Harris-Foulkes estimate = -93.90006367 Ry estimated scf accuracy < 0.03360163 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 2.1 total cpu time spent up to now is 5.4 secs total energy = -93.89488491 Ry Harris-Foulkes estimate = -93.89520399 Ry estimated scf accuracy < 0.00158521 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-06, avg # of iterations = 4.1 total cpu time spent up to now is 6.7 secs total energy = -93.89515531 Ry Harris-Foulkes estimate = -93.89520660 Ry estimated scf accuracy < 0.00022821 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 3.3 total cpu time spent up to now is 7.7 secs total energy = -93.89519250 Ry Harris-Foulkes estimate = -93.89520953 Ry estimated scf accuracy < 0.00003439 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 2.1 total cpu time spent up to now is 8.6 secs total energy = -93.89520064 Ry Harris-Foulkes estimate = -93.89520048 Ry estimated scf accuracy < 0.00000036 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 3.1 total cpu time spent up to now is 9.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2197 PWs) bands (ev): -27.8518 -27.8518 -10.6495 -10.6495 -9.5684 -9.5684 -9.4138 -9.4138 -3.7763 -3.7763 3.2064 3.2064 5.9679 5.9679 6.4884 6.4884 6.6343 6.6343 8.1173 8.1173 10.3048 10.3048 10.4555 10.4555 11.3253 11.3253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1589 ( 2186 PWs) bands (ev): -27.8516 -27.8516 -10.6570 -10.6570 -9.5834 -9.5834 -9.4131 -9.4131 -3.6431 -3.6431 2.5901 2.5901 6.5604 6.5604 6.6867 6.6867 6.7564 6.7564 8.3273 8.3273 9.6436 9.6436 9.7509 9.7509 11.2765 11.2765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3178 ( 2150 PWs) bands (ev): -27.8513 -27.8513 -10.6693 -10.6693 -9.6067 -9.6067 -9.4119 -9.4119 -3.4076 -3.4076 1.8422 1.8422 6.8282 6.8282 7.0091 7.0091 7.3917 7.3917 8.9447 8.9447 9.0420 9.0420 9.1338 9.1338 10.4416 10.4416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2179 PWs) bands (ev): -27.8484 -27.8484 -10.6622 -10.6622 -9.5777 -9.5777 -9.4483 -9.4483 -3.5405 -3.5405 2.7975 2.7975 5.5312 5.5312 6.2328 6.2328 6.3229 6.3229 8.8904 8.8904 9.7248 9.7248 10.4125 10.4125 11.0463 11.0463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1589 ( 2179 PWs) bands (ev): -27.8482 -27.8482 -10.6682 -10.6682 -9.5910 -9.5910 -9.4470 -9.4470 -3.4247 -3.4247 2.4177 2.4177 5.1662 5.1662 6.3992 6.3992 7.3529 7.3529 8.6051 8.6051 9.5085 9.5085 9.9751 9.9751 10.4275 10.4275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3178 ( 2163 PWs) bands (ev): -27.8479 -27.8479 -10.6783 -10.6783 -9.6117 -9.6117 -9.4450 -9.4450 -3.2265 -3.2265 1.9181 1.9181 5.0134 5.0134 6.4185 6.4185 8.0348 8.0348 8.6719 8.6719 9.3647 9.3647 9.8312 9.8312 10.9088 10.9088 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2162 PWs) bands (ev): -27.8407 -27.8407 -10.6942 -10.6942 -9.6127 -9.6127 -9.5029 -9.5029 -2.8681 -2.8681 1.5423 1.5423 4.8172 4.8172 5.7984 5.7984 6.8705 6.8705 8.2246 8.2246 9.5641 9.5641 10.2264 10.2264 10.2680 10.2680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1589 ( 2171 PWs) bands (ev): -27.8405 -27.8405 -10.6975 -10.6975 -9.6199 -9.6199 -9.5031 -9.5031 -2.7934 -2.7934 1.4069 1.4069 4.6419 4.6419 5.7843 5.7843 7.5268 7.5268 8.2151 8.2151 8.8209 8.8209 9.9351 9.9351 10.6083 10.6083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3178 ( 2169 PWs) bands (ev): -27.8403 -27.8403 -10.7028 -10.7028 -9.6315 -9.6315 -9.5028 -9.5028 -2.6951 -2.6951 1.4294 1.4294 4.1371 4.1371 5.6475 5.6475 6.9557 6.9557 8.6722 8.6722 10.0842 10.0842 10.3133 10.3133 10.7589 10.7589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2172 PWs) bands (ev): -27.8345 -27.8345 -10.7235 -10.7235 -9.6562 -9.6562 -9.5233 -9.5233 -1.9165 -1.9165 0.0962 0.0962 4.6055 4.6055 5.4825 5.4825 7.1894 7.1894 7.9440 7.9440 8.8961 8.8961 10.0519 10.0519 10.2736 10.2736 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 0.7116 0.7116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1589 ( 2179 PWs) bands (ev): -27.8344 -27.8344 -10.7248 -10.7248 -9.6580 -9.6580 -9.5253 -9.5253 -1.9138 -1.9138 0.1044 0.1044 4.7212 4.7212 5.3840 5.3840 6.6819 6.6819 7.9688 7.9688 9.2876 9.2876 10.3189 10.3189 10.6867 10.6867 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 0.2853 0.2853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3178 ( 2172 PWs) bands (ev): -27.8341 -27.8341 -10.7268 -10.7268 -9.6612 -9.6612 -9.5276 -9.5276 -1.9656 -1.9656 0.2855 0.2855 4.6470 4.6470 5.2062 5.2062 5.8631 5.8631 8.4601 8.4601 10.3005 10.3005 10.6019 10.6019 11.2378 11.2378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2158 PWs) bands (ev): -27.8428 -27.8428 -10.6845 -10.6845 -9.5972 -9.5972 -9.4953 -9.4953 -3.0858 -3.0858 1.9847 1.9847 5.0927 5.0927 5.4029 5.4029 6.7068 6.7068 9.1238 9.1238 10.0318 10.0318 10.2481 10.2481 10.3143 10.3143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1589 ( 2162 PWs) bands (ev): -27.8427 -27.8427 -10.6885 -10.6885 -9.6067 -9.6067 -9.4944 -9.4944 -3.0068 -3.0068 1.9144 1.9144 4.5774 4.5774 5.4450 5.4450 7.1547 7.1547 9.2501 9.2501 9.7847 9.7847 9.9859 9.9859 10.6782 10.6782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3178 ( 2160 PWs) bands (ev): -27.8424 -27.8424 -10.6951 -10.6951 -9.6217 -9.6217 -9.4926 -9.4926 -2.8729 -2.8729 1.7729 1.7729 4.1567 4.1567 5.4107 5.4107 7.3188 7.3188 9.1328 9.1328 10.1384 10.1384 10.6390 10.6390 10.8764 10.8764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2164 PWs) bands (ev): -27.8359 -27.8359 -10.7148 -10.7148 -9.6324 -9.6324 -9.5365 -9.5365 -2.2482 -2.2482 0.6931 0.6931 4.4011 4.4011 5.0932 5.0932 6.9318 6.9318 9.0186 9.0186 9.3829 9.3829 10.0723 10.0723 10.7354 10.7354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1589 ( 2176 PWs) bands (ev): -27.8358 -27.8358 -10.7166 -10.7166 -9.6356 -9.6356 -9.5377 -9.5377 -2.2161 -2.2161 0.6477 0.6477 4.5714 4.5714 4.8191 4.8191 6.9577 6.9577 9.0481 9.0481 9.3046 9.3046 10.3615 10.3615 10.8589 10.8589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3178 ( 2177 PWs) bands (ev): -27.8355 -27.8355 -10.7196 -10.7196 -9.6414 -9.6414 -9.5387 -9.5387 -2.1934 -2.1934 0.7051 0.7051 4.4615 4.4615 4.6557 4.6557 6.5053 6.5053 9.3118 9.3118 10.2960 10.2960 10.4806 10.4806 11.0733 11.0733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2180 PWs) bands (ev): -27.8328 -27.8328 -10.7292 -10.7292 -9.6528 -9.6528 -9.5480 -9.5480 -1.4826 -1.4826 -0.2730 -0.2730 4.0722 4.0722 5.1649 5.1649 6.7858 6.7858 8.8275 8.8275 9.5856 9.5856 10.0054 10.0054 10.7470 10.7470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1589 ( 2171 PWs) bands (ev): -27.8327 -27.8327 -10.7301 -10.7301 -9.6533 -9.6533 -9.5500 -9.5500 -1.5393 -1.5393 -0.2005 -0.2005 4.1573 4.1573 5.1720 5.1720 6.2709 6.2709 9.2060 9.2060 9.6828 9.6828 10.3233 10.3233 11.0225 11.0225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3178 ( 2174 PWs) bands (ev): -27.8324 -27.8324 -10.7316 -10.7316 -9.6550 -9.6550 -9.5523 -9.5523 -1.6261 -1.6261 -0.0833 -0.0833 4.3244 4.3244 5.2107 5.2107 5.6262 5.6262 9.3335 9.3335 10.1885 10.1885 10.7536 10.7536 11.2954 11.2954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2184 PWs) bands (ev): -27.8321 -27.8321 -10.7299 -10.7299 -9.6314 -9.6314 -9.5817 -9.5817 -1.3493 -1.3493 -0.2284 -0.2284 3.4310 3.4310 5.3751 5.3751 6.2424 6.2424 9.5405 9.5405 9.6292 9.6292 11.3395 11.3395 11.5000 11.5000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1589 ( 2178 PWs) bands (ev): -27.8319 -27.8319 -10.7307 -10.7307 -9.6309 -9.6309 -9.5843 -9.5843 -1.3749 -1.3749 -0.2429 -0.2429 3.5850 3.5850 5.3213 5.3213 6.0890 6.0890 9.8143 9.8143 10.1164 10.1164 10.5653 10.5653 11.6283 11.6283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3178 ( 2182 PWs) bands (ev): -27.8317 -27.8317 -10.7321 -10.7321 -9.6319 -9.6319 -9.5864 -9.5864 -1.4170 -1.4170 -0.2668 -0.2668 3.8955 3.8955 5.1999 5.1999 5.8977 5.8977 9.4113 9.4113 10.5767 10.5767 10.8357 10.8357 11.9326 11.9326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1589 ( 2179 PWs) bands (ev): -27.8482 -27.8482 -10.6682 -10.6682 -9.5910 -9.5910 -9.4470 -9.4470 -3.4284 -3.4284 2.5030 2.5030 5.0843 5.0843 6.2399 6.2399 7.0010 7.0010 9.2262 9.2262 9.3621 9.3621 10.8134 10.8135 10.9607 10.9607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3178 ( 2163 PWs) bands (ev): -27.8479 -27.8479 -10.6783 -10.6783 -9.6116 -9.6116 -9.4450 -9.4450 -3.2292 -3.2292 1.9549 1.9549 4.9989 4.9989 6.3102 6.3102 7.5820 7.5820 9.1231 9.1231 9.8617 9.8617 10.0157 10.0157 10.7880 10.7880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1589 ( 2171 PWs) bands (ev): -27.8405 -27.8405 -10.6974 -10.6974 -9.6196 -9.6196 -9.5032 -9.5032 -2.8189 -2.8189 1.6714 1.6714 4.2692 4.2692 5.6724 5.6724 6.5153 6.5153 8.8891 8.8891 9.7642 9.7642 10.9721 10.9721 11.0771 11.0771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3178 ( 2169 PWs) bands (ev): -27.8403 -27.8403 -10.7028 -10.7028 -9.6313 -9.6313 -9.5029 -9.5029 -2.7122 -2.7122 1.6061 1.6061 3.9179 3.9179 5.5852 5.5852 6.5427 6.5427 8.9373 8.9373 10.5490 10.5490 11.0583 11.0583 11.2029 11.2029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1589 ( 2179 PWs) bands (ev): -27.8344 -27.8344 -10.7247 -10.7247 -9.6578 -9.6578 -9.5254 -9.5254 -1.9639 -1.9639 0.2518 0.2518 4.5451 4.5451 5.3470 5.3470 6.2324 6.2324 8.2076 8.2076 10.1573 10.1573 10.5630 10.5630 10.6613 10.6613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3178 ( 2172 PWs) bands (ev): -27.8341 -27.8341 -10.7268 -10.7268 -9.6611 -9.6611 -9.5277 -9.5277 -1.9938 -1.9938 0.3785 0.3785 4.5403 4.5403 5.1864 5.1864 5.6847 5.6847 8.5926 8.5926 10.5633 10.5633 10.8266 10.8266 11.6811 11.6811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1589 ( 2176 PWs) bands (ev): -27.8358 -27.8358 -10.7166 -10.7166 -9.6354 -9.6354 -9.5379 -9.5379 -2.2427 -2.2427 0.7749 0.7749 4.2048 4.2048 5.0830 5.0830 6.4562 6.4562 9.5225 9.5225 9.7569 9.7569 10.4664 10.4664 10.9596 10.9596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.3178 ( 2177 PWs) bands (ev): -27.8355 -27.8355 -10.7195 -10.7195 -9.6412 -9.6412 -9.5388 -9.5388 -2.2100 -2.2100 0.7858 0.7858 4.2152 4.2152 4.8227 4.8227 6.2876 6.2876 9.5268 9.5268 10.3499 10.3499 10.8141 10.8141 11.4876 11.4877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9563 ev ! total energy = -93.89520078 Ry Harris-Foulkes estimate = -93.89520077 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.86934434 Ry hartree contribution = 12.40714479 Ry xc contribution = -31.69517337 Ry ewald contribution = -62.73776812 Ry smearing contrib. (-TS) = -0.00005974 Ry convergence has been achieved in 6 iterations Writing output data file SrGe2.save init_run : 0.43s CPU 0.48s WALL ( 1 calls) electrons : 7.44s CPU 7.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.31s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 6.17s CPU 6.43s WALL ( 7 calls) sum_band : 1.10s CPU 1.12s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.16s CPU 0.16s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 480 calls) cegterg : 5.97s CPU 6.15s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.25s WALL ( 224 calls) addusdens : 0.10s CPU 0.11s WALL ( 7 calls) Called by *egterg: h_psi : 3.42s CPU 3.64s WALL ( 984 calls) s_psi : 0.13s CPU 0.12s WALL ( 984 calls) g_psi : 0.00s CPU 0.01s WALL ( 728 calls) cdiaghg : 2.24s CPU 2.19s WALL ( 920 calls) cegterg:over : 0.13s CPU 0.15s WALL ( 728 calls) cegterg:upda : 0.13s CPU 0.12s WALL ( 728 calls) cegterg:last : 0.03s CPU 0.05s WALL ( 224 calls) cdiaghg:chol : 0.12s CPU 0.12s WALL ( 920 calls) cdiaghg:inve : 0.03s CPU 0.02s WALL ( 920 calls) cdiaghg:para : 0.17s CPU 0.16s WALL ( 1840 calls) Called by h_psi: h_psi:vloc : 3.16s CPU 3.33s WALL ( 984 calls) h_psi:vnl : 0.26s CPU 0.30s WALL ( 984 calls) add_vuspsi : 0.12s CPU 0.15s WALL ( 984 calls) General routines calbec : 0.20s CPU 0.19s WALL ( 1208 calls) fft : 0.05s CPU 0.04s WALL ( 211 calls) ffts : 0.00s CPU 0.01s WALL ( 56 calls) fftw : 3.53s CPU 3.67s WALL ( 75664 calls) interpolate : 0.02s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 1.88s CPU 2.01s WALL ( 75931 calls) PWSCF : 9.60s CPU 11.05s WALL This run was terminated on: 19: 3:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=