Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7:22 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 12 8 2 348 196 32 Max 13 9 3 355 207 41 Sum 439 313 91 12577 7199 1285 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 594.2386 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 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)= 7.445520 celldm(2)= 1.000000 celldm(3)= 1.662437 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 1.662437 ) 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 0.601527 ) 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1503817), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3007634), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1503817), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3007634), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1503817), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3007634), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1503817), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3007634), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1503817), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3007634), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1503817), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3007634), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1503817), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3007634), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1503817), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3007634), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1503817), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3007634), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1503817), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3007634), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1503817), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1503817), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1503817), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1503817), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1503817), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 12577 G-vectors FFT dimensions: ( 25, 25, 45) Smooth grid: 7199 G-vectors FFT dimensions: ( 24, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 60, 24) NL pseudopotentials 0.03 Mb ( 30, 56) Each V/rho on FFT grid 0.02 Mb ( 1250) Each G-vector array 0.00 Mb ( 350) G-vector shells 0.00 Mb ( 164) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 60, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.15 Mb ( 1250, 8) Initial potential from superposition of free atoms starting charge 15.99719, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 5.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1.8 secs total energy = -47.13725048 Ry Harris-Foulkes estimate = -47.14755026 Ry estimated scf accuracy < 0.06037137 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.2 secs total energy = -47.13854267 Ry Harris-Foulkes estimate = -47.13874079 Ry estimated scf accuracy < 0.00347015 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 3.6 total cpu time spent up to now is 3.0 secs total energy = -47.13866531 Ry Harris-Foulkes estimate = -47.13866306 Ry estimated scf accuracy < 0.00002784 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.4 total cpu time spent up to now is 3.7 secs total energy = -47.13867430 Ry Harris-Foulkes estimate = -47.13867411 Ry estimated scf accuracy < 0.00000015 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-10, avg # of iterations = 2.7 total cpu time spent up to now is 4.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 893 PWs) bands (ev): -6.8646 -6.8646 -4.8207 -4.8207 -1.5629 -1.5629 4.5716 4.5716 4.7641 4.7641 5.9331 5.9331 6.2716 6.2716 6.2754 6.2754 6.4018 6.4018 6.5727 6.5727 8.4073 8.4073 8.5659 8.5659 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 0.9945 0.9945 0.9928 0.9928 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1504 ( 900 PWs) bands (ev): -6.6757 -6.6757 -5.3366 -5.3366 -0.6533 -0.6533 3.6976 3.6976 4.7364 4.7364 4.9306 4.9306 5.8240 5.8240 6.0324 6.0324 6.4786 6.4786 7.7605 7.7605 8.7977 8.7977 8.9328 8.9328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3008 ( 882 PWs) bands (ev): -6.1292 -6.1292 -6.1291 -6.1291 1.2995 1.2995 1.2995 1.2995 5.2028 5.2028 5.2029 5.2029 5.4023 5.4023 5.4024 5.4024 7.0635 7.0635 7.0636 7.0636 9.5435 9.5437 9.5440 9.5442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 911 PWs) bands (ev): -6.6901 -6.6901 -4.6386 -4.6386 -1.5295 -1.5295 3.1712 3.1712 4.2843 4.2843 4.3031 4.3031 5.6668 5.6668 5.9675 5.9675 7.3256 7.3256 7.6982 7.6982 8.7544 8.7544 9.0155 9.0156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1504 ( 898 PWs) bands (ev): -6.5012 -6.5012 -5.1608 -5.1608 -0.6440 -0.6440 3.1677 3.1677 3.3895 3.3895 4.4730 4.4730 5.0237 5.0237 5.5864 5.5864 7.4228 7.4228 8.3824 8.3824 8.9745 8.9745 9.4277 9.4277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3008 ( 910 PWs) bands (ev): -5.9554 -5.9554 -5.9553 -5.9553 1.1835 1.1835 1.1835 1.1835 4.0225 4.0225 4.0226 4.0226 4.9488 4.9488 4.9489 4.9489 8.0340 8.0340 8.0341 8.0341 9.5747 9.5747 9.5748 9.5748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 887 PWs) bands (ev): -6.1791 -6.1791 -4.1023 -4.1023 -1.6500 -1.6500 1.6488 1.6488 2.1369 2.1369 3.6568 3.6568 4.8151 4.8151 5.3114 5.3114 7.1842 7.1842 8.1154 8.1154 9.4426 9.4426 9.7871 9.7871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1504 ( 902 PWs) bands (ev): -5.9919 -5.9919 -4.6491 -4.6491 -0.9087 -0.9087 1.5151 1.5151 2.0295 2.0295 3.8295 3.8295 4.6309 4.6309 4.9603 4.9603 6.8441 6.8441 8.1720 8.1720 8.9146 8.9146 10.3519 10.3519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3008 ( 902 PWs) bands (ev): -5.4488 -5.4488 -5.4487 -5.4487 0.3582 0.3582 0.3582 0.3582 3.1833 3.1833 3.1833 3.1833 4.3133 4.3133 4.3134 4.3134 7.5698 7.5698 7.5698 7.5698 9.8190 9.8190 9.8190 9.8190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 895 PWs) bands (ev): -5.4010 -5.4010 -3.2725 -3.2725 -2.4161 -2.4161 0.2846 0.2846 1.2557 1.2557 3.1789 3.1789 3.7979 3.7979 4.8256 4.8256 6.8352 6.8352 8.0564 8.0564 9.8563 9.8563 9.9172 9.9172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1504 ( 897 PWs) bands (ev): -5.2195 -5.2195 -3.9050 -3.9050 -1.8533 -1.8533 -0.2000 -0.2000 1.8718 1.8718 3.3535 3.3535 4.1766 4.1766 4.4897 4.4897 6.6118 6.6118 7.3905 7.3905 8.7600 8.7600 10.5520 10.5520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3008 ( 898 PWs) bands (ev): -4.6935 -4.6935 -4.6934 -4.6934 -1.0518 -1.0518 -1.0517 -1.0517 3.3338 3.3338 3.3339 3.3339 3.8422 3.8422 3.8423 3.8423 6.9720 6.9720 6.9721 6.9721 8.7200 8.7200 8.7200 8.7200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 908 PWs) bands (ev): -4.8109 -4.8109 -3.1211 -3.1211 -2.6243 -2.6243 -0.7108 -0.7108 1.4305 1.4305 3.0058 3.0058 3.2448 3.2448 4.6541 4.6541 6.6796 6.6796 7.9530 7.9530 9.7667 9.7667 9.9478 9.9478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1504 ( 896 PWs) bands (ev): -4.6414 -4.6414 -3.5147 -3.5147 -2.3970 -2.3970 -1.1347 -1.1347 2.1111 2.1111 3.1841 3.1841 3.7886 3.7886 4.3157 4.3157 6.8269 6.8269 6.8744 6.8744 9.0233 9.0233 9.7208 9.7208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3008 ( 900 PWs) bands (ev): -4.1636 -4.1636 -4.1635 -4.1635 -1.8568 -1.8568 -1.8567 -1.8567 3.5207 3.5207 3.5207 3.5207 3.6826 3.6826 3.6827 3.6827 6.7364 6.7364 6.7365 6.7365 8.2227 8.2227 8.2227 8.2227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 895 PWs) bands (ev): -6.3465 -6.3465 -4.2785 -4.2785 -1.5641 -1.5641 2.0771 2.0771 2.7648 2.7648 3.4604 3.4604 5.1171 5.1171 5.2791 5.2791 8.1240 8.1240 8.2587 8.2587 8.6729 8.6729 9.9011 9.9011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1504 ( 902 PWs) bands (ev): -6.1586 -6.1586 -4.8159 -4.8159 -0.7613 -0.7613 2.0567 2.0567 2.3866 2.3866 3.6589 3.6589 4.7375 4.7375 4.8598 4.8598 7.7773 7.7773 8.3890 8.3890 9.7372 9.7374 9.7813 9.7816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3008 ( 904 PWs) bands (ev): -5.6143 -5.6143 -5.6141 -5.6141 0.7026 0.7026 0.7089 0.7089 3.3621 3.3621 3.3626 3.3626 4.1506 4.1506 4.1711 4.1711 8.7386 8.7386 8.8280 8.8280 9.1206 9.1206 9.2093 9.2093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 901 PWs) bands (ev): -5.6899 -5.6899 -3.5831 -3.5831 -2.0308 -2.0308 1.0078 1.0078 1.4052 1.4052 2.6180 2.6180 4.2738 4.2738 4.4107 4.4107 8.0340 8.0340 8.8122 8.8122 9.1875 9.1875 10.2110 10.2111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1504 ( 888 PWs) bands (ev): -5.5053 -5.5053 -4.1704 -4.1704 -1.4185 -1.4185 0.4761 0.4761 1.9303 1.9303 2.8317 2.8317 3.9596 3.9596 4.5335 4.5335 7.3684 7.3684 8.5907 8.5907 9.4386 9.4386 9.9514 9.9514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3008 ( 894 PWs) bands (ev): -4.9701 -4.9701 -4.9693 -4.9693 -0.4751 -0.4751 -0.4648 -0.4648 3.1575 3.1575 3.1607 3.1607 3.5026 3.5026 3.5372 3.5372 8.0225 8.0225 8.0472 8.0472 9.4599 9.4599 9.4660 9.4660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 892 PWs) bands (ev): -4.8759 -4.8759 -2.9524 -2.9524 -2.6992 -2.6992 -0.4692 -0.4692 1.4178 1.4178 2.3767 2.3767 3.3848 3.3848 3.9282 3.9282 7.8827 7.8827 8.6498 8.6498 9.0349 9.0349 10.6114 10.6115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1504 ( 902 PWs) bands (ev): -4.7040 -4.7040 -3.5169 -3.5169 -2.2776 -2.2776 -0.9080 -0.9080 1.9541 1.9541 2.6992 2.6992 3.5036 3.5036 3.9558 3.9558 7.4682 7.4682 8.1084 8.1084 9.4595 9.4595 9.6603 9.6603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3008 ( 896 PWs) bands (ev): -4.2160 -4.2160 -4.2131 -4.2131 -1.6666 -1.6666 -1.6543 -1.6543 2.7697 2.7697 2.7755 2.7755 3.7732 3.7732 3.8084 3.8084 7.3212 7.3212 7.3578 7.3578 8.9953 8.9953 9.0047 9.0047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 893 PWs) bands (ev): -4.9334 -4.9334 -2.7859 -2.7859 -2.7596 -2.7596 -0.2037 -0.2037 1.5075 1.5075 1.7649 1.7649 3.3164 3.3164 3.5707 3.5707 8.0622 8.0622 9.7511 9.7511 10.2353 10.2353 10.3348 10.3348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1504 ( 889 PWs) bands (ev): -4.7595 -4.7595 -3.5311 -3.5311 -2.1289 -2.1289 -0.6590 -0.6590 1.7095 1.7095 2.4062 2.4062 2.9366 2.9366 4.0619 4.0619 7.9541 7.9541 8.8073 8.8073 9.7960 9.7960 10.6728 10.6732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3008 ( 906 PWs) bands (ev): -4.2632 -4.2632 -4.2594 -4.2594 -1.4534 -1.4534 -1.4339 -1.4339 2.2272 2.2272 2.2468 2.2468 3.7712 3.7712 3.8022 3.8022 7.7520 7.7520 7.7745 7.7745 10.5529 10.5529 10.6018 10.6018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 886 PWs) bands (ev): -4.2660 -4.2660 -3.4682 -3.4682 -2.0176 -2.0176 -1.0939 -1.0939 1.1172 1.1172 2.2618 2.2618 2.8817 2.8817 2.9978 2.9978 7.7124 7.7124 10.2106 10.2106 10.3762 10.3762 11.4061 11.4061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1504 ( 899 PWs) bands (ev): -4.1210 -4.1210 -3.4896 -3.4896 -2.1792 -2.1792 -1.4715 -1.4715 1.3223 1.3223 2.5548 2.5548 2.9125 2.9125 3.5472 3.5472 8.2589 8.2589 8.7301 8.7301 9.1993 9.1993 10.5686 10.5686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3008 ( 896 PWs) bands (ev): -3.7645 -3.7645 -3.7544 -3.7544 -2.0595 -2.0595 -2.0318 -2.0318 1.8448 1.8448 1.8673 1.8673 4.0006 4.0006 4.0385 4.0385 7.4380 7.4380 7.4678 7.4678 10.4190 10.4191 10.4842 10.4842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1504 ( 898 PWs) bands (ev): -6.5012 -6.5012 -5.1608 -5.1608 -0.6440 -0.6440 3.1676 3.1676 3.3895 3.3895 4.4730 4.4730 5.0237 5.0237 5.5864 5.5864 7.4228 7.4228 8.3825 8.3825 8.9745 8.9745 9.4277 9.4277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1504 ( 902 PWs) bands (ev): -5.9919 -5.9919 -4.6491 -4.6491 -0.9087 -0.9087 1.5150 1.5150 2.0295 2.0295 3.8295 3.8295 4.6309 4.6309 4.9603 4.9603 6.8441 6.8441 8.1721 8.1721 8.9145 8.9145 10.3519 10.3519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1504 ( 897 PWs) bands (ev): -5.2195 -5.2195 -3.9050 -3.9050 -1.8533 -1.8533 -0.2000 -0.2000 1.8718 1.8718 3.3535 3.3535 4.1766 4.1766 4.4897 4.4897 6.6118 6.6118 7.3906 7.3906 8.7600 8.7600 10.5520 10.5520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1504 ( 888 PWs) bands (ev): -5.5053 -5.5053 -4.1704 -4.1704 -1.4185 -1.4185 0.4761 0.4761 1.9303 1.9303 2.8317 2.8317 3.9596 3.9596 4.5335 4.5335 7.3684 7.3684 8.5907 8.5907 9.4386 9.4386 9.9513 9.9514 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1504 ( 902 PWs) bands (ev): -4.7040 -4.7040 -3.5169 -3.5169 -2.2776 -2.2776 -0.9080 -0.9080 1.9541 1.9541 2.6992 2.6992 3.5036 3.5036 3.9558 3.9558 7.4682 7.4682 8.1084 8.1084 9.4595 9.4595 9.6603 9.6603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3424 ev ! total energy = -47.13867439 Ry Harris-Foulkes estimate = -47.13867438 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.69008122 Ry hartree contribution = 2.29229048 Ry xc contribution = -26.61843347 Ry ewald contribution = -32.50261149 Ry smearing contrib. (-TS) = -0.00000114 Ry convergence has been achieved in 5 iterations Writing output data file Ge.save init_run : 0.23s CPU 0.28s WALL ( 1 calls) electrons : 3.57s CPU 3.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.20s CPU 0.23s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 3.18s CPU 3.34s WALL ( 6 calls) sum_band : 0.37s CPU 0.39s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.01s CPU 0.01s WALL ( 6 calls) newd : 0.01s CPU 0.01s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 455 calls) cegterg : 3.11s CPU 3.23s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.05s WALL ( 210 calls) addusdens : 0.00s CPU 0.00s WALL ( 6 calls) Called by *egterg: h_psi : 1.46s CPU 1.65s WALL ( 782 calls) s_psi : 0.07s CPU 0.05s WALL ( 782 calls) g_psi : 0.00s CPU 0.00s WALL ( 537 calls) cdiaghg : 1.45s CPU 1.45s WALL ( 712 calls) cegterg:over : 0.10s CPU 0.09s WALL ( 537 calls) cegterg:upda : 0.08s CPU 0.06s WALL ( 537 calls) cegterg:last : 0.02s CPU 0.03s WALL ( 210 calls) cdiaghg:chol : 0.09s CPU 0.08s WALL ( 712 calls) cdiaghg:inve : 0.02s CPU 0.02s WALL ( 712 calls) cdiaghg:para : 0.08s CPU 0.11s WALL ( 1424 calls) Called by h_psi: h_psi:vloc : 1.28s CPU 1.49s WALL ( 782 calls) h_psi:vnl : 0.18s CPU 0.16s WALL ( 782 calls) add_vuspsi : 0.06s CPU 0.06s WALL ( 782 calls) General routines calbec : 0.13s CPU 0.12s WALL ( 992 calls) fft : 0.02s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 1.47s CPU 1.67s WALL ( 63916 calls) interpolate : 0.00s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 0.97s CPU 1.09s WALL ( 64144 calls) PWSCF : 4.62s CPU 5.58s WALL This run was terminated on: 19: 7:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=