Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 3:16 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 20 5 920 702 103 Max 25 21 6 923 725 112 Sum 1751 1471 413 66315 51231 7715 bravais-lattice index = 14 lattice parameter (alat) = 10.2707 a.u. unit-cell volume = 2095.4412 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 152.0000 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)= 10.270661 celldm(2)= 1.369089 celldm(3)= 1.412695 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 1.369089 0.000000 ) a(3) = ( 0.000000 0.000000 1.412695 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.730413 -0.000000 ) b(3) = ( 0.000000 0.000000 0.707867 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6845446 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7063477 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6845446 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7063477 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2359555), wk = 0.0555556 k( 3) = ( 0.0000000 0.2434709 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2434709 0.2359555), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2359555), wk = 0.0555556 k( 7) = ( 0.2500000 0.2434709 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2434709 0.2359555), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2359555), wk = 0.0555556 k( 11) = ( -0.5000000 0.2434709 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2434709 0.2359555), wk = 0.1111111 k( 13) = ( -0.2500000 0.0000000 0.2359555), wk = 0.0555556 k( 14) = ( -0.2500000 -0.2434709 0.2359555), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 -0.3333333 0.3333333), wk = 0.1111111 Dense grid: 66315 G-vectors FFT dimensions: ( 45, 60, 60) Smooth grid: 51231 G-vectors FFT dimensions: ( 40, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 190, 96) NL pseudopotentials 0.56 Mb ( 95, 384) Each V/rho on FFT grid 0.04 Mb ( 2700) Each G-vector array 0.01 Mb ( 922) G-vector shells 0.00 Mb ( 473) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 190, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.12 Mb ( 384, 2, 96) Arrays for rho mixing 0.33 Mb ( 2700, 8) Initial potential from superposition of free atoms starting charge 79.99265, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 32.6 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 1.4 total cpu time spent up to now is 13.4 secs total energy = -310.68041445 Ry Harris-Foulkes estimate = -311.03811500 Ry estimated scf accuracy < 0.58704897 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 3.3 total cpu time spent up to now is 19.1 secs total energy = -310.75958149 Ry Harris-Foulkes estimate = -310.94863742 Ry estimated scf accuracy < 0.32450406 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.8 secs total energy = -310.84858976 Ry Harris-Foulkes estimate = -310.86295992 Ry estimated scf accuracy < 0.02955581 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-05, avg # of iterations = 4.2 total cpu time spent up to now is 29.5 secs total energy = -310.85553139 Ry Harris-Foulkes estimate = -310.85599024 Ry estimated scf accuracy < 0.00114013 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 5.3 total cpu time spent up to now is 36.0 secs total energy = -310.85580710 Ry Harris-Foulkes estimate = -310.85580759 Ry estimated scf accuracy < 0.00002444 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 3.5 total cpu time spent up to now is 41.8 secs total energy = -310.85581576 Ry Harris-Foulkes estimate = -310.85581612 Ry estimated scf accuracy < 0.00000160 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 2.5 total cpu time spent up to now is 46.7 secs total energy = -310.85581613 Ry Harris-Foulkes estimate = -310.85581614 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-11, avg # of iterations = 4.0 total cpu time spent up to now is 53.3 secs total energy = -310.85581614 Ry Harris-Foulkes estimate = -310.85581615 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 58.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6413 PWs) bands (ev): -8.8691 -8.8691 -8.1170 -8.1170 -7.2466 -7.2466 -6.7172 -6.7172 -5.7778 -5.7778 -4.7577 -4.7577 -4.1129 -4.1129 -4.0686 -4.0686 -0.5603 -0.5603 -0.3288 -0.3288 -0.0375 -0.0375 0.8832 0.8832 1.0536 1.0536 1.0972 1.0972 1.3577 1.3577 2.3043 2.3043 2.7123 2.7123 3.1576 3.1576 3.5986 3.5986 3.9476 3.9476 4.2326 4.2326 4.3782 4.3782 4.5618 4.5618 4.8506 4.8506 5.5721 5.5721 6.4616 6.4616 6.7567 6.7567 6.7725 6.7725 6.9349 6.9349 7.8568 7.8568 8.3319 8.3319 8.4637 8.4637 8.6646 8.6646 8.7557 8.7557 8.7621 8.7621 9.0299 9.0299 10.2149 10.2149 10.5763 10.5763 10.9331 10.9331 11.1778 11.1778 11.4367 11.4367 11.6707 11.6707 11.9205 11.9205 12.1902 12.1902 12.4274 12.4274 12.4475 12.4475 12.5716 12.5717 13.3947 13.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2360 ( 6418 PWs) bands (ev): -8.7317 -8.7317 -8.3813 -8.3813 -7.0343 -7.0343 -6.7955 -6.7955 -5.5955 -5.5955 -5.1247 -5.1247 -4.0512 -4.0512 -3.9893 -3.9893 -0.5660 -0.5660 -0.4541 -0.4541 0.3033 0.3033 0.9280 0.9280 1.1188 1.1188 1.1988 1.1988 1.8119 1.8119 2.2231 2.2231 2.2450 2.2450 3.1627 3.1627 3.4645 3.4645 3.5515 3.5515 3.7804 3.7804 4.2588 4.2588 4.5956 4.5956 5.0716 5.0716 5.3957 5.3957 6.4888 6.4888 6.7904 6.7904 6.8212 6.8212 7.7105 7.7105 7.9692 7.9692 8.0139 8.0139 8.5304 8.5304 8.7410 8.7410 8.8089 8.8089 9.0344 9.0344 9.3982 9.3982 9.4509 9.4509 10.4513 10.4513 10.6481 10.6481 11.4810 11.4810 11.5436 11.5436 11.7728 11.7728 11.8608 11.8608 12.1272 12.1272 12.1989 12.1989 12.5435 12.5435 12.9971 12.9971 13.1499 13.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2435-0.0000 ( 6377 PWs) bands (ev): -8.7230 -8.7230 -8.3612 -8.3612 -7.1353 -7.1353 -6.8758 -6.8758 -5.3484 -5.3484 -4.5713 -4.5713 -4.5227 -4.5227 -4.2521 -4.2521 -0.4457 -0.4457 -0.2947 -0.2947 -0.0531 -0.0531 0.2565 0.2565 1.5465 1.5465 1.5817 1.5817 1.9513 1.9513 2.1311 2.1311 2.7699 2.7699 2.9067 2.9067 3.1830 3.1830 3.5005 3.5005 3.6963 3.6963 4.6021 4.6021 4.7691 4.7691 5.0110 5.0110 6.0225 6.0225 6.7019 6.7019 6.7298 6.7298 6.7888 6.7888 7.0201 7.0201 7.3677 7.3677 7.7874 7.7874 8.0983 8.0983 8.3621 8.3621 8.7234 8.7234 9.8101 9.8101 9.9110 9.9110 10.0004 10.0004 10.1351 10.1351 10.7648 10.7648 11.0581 11.0581 11.2224 11.2224 11.5739 11.5739 11.7265 11.7265 11.8936 11.8936 12.2423 12.2423 12.8072 12.8072 12.9269 12.9269 13.4857 13.4857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7904 0.7904 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 0.2435 0.2360 ( 6403 PWs) bands (ev): -8.6328 -8.6328 -8.4493 -8.4493 -7.1023 -7.1023 -6.9660 -6.9660 -5.2056 -5.2056 -4.9051 -4.9051 -4.2849 -4.2849 -4.2347 -4.2347 -0.5024 -0.5024 -0.3846 -0.3846 0.3323 0.3323 0.6014 0.6014 1.1818 1.1818 1.3160 1.3160 1.8780 1.8780 2.2317 2.2317 2.6251 2.6251 2.7938 2.7938 3.1784 3.1784 3.6671 3.6671 4.0856 4.0856 4.3262 4.3262 4.5989 4.5989 4.8199 4.8199 5.9214 5.9214 6.4115 6.4115 6.4956 6.4956 7.0072 7.0072 7.3979 7.3979 7.7925 7.7925 7.9000 7.9000 8.5378 8.5378 8.7192 8.7192 9.0223 9.0223 9.1328 9.1328 9.4284 9.4284 9.8923 9.8923 10.2691 10.2691 10.4215 10.4215 10.4779 10.4779 11.1744 11.1744 11.6402 11.6402 11.7154 11.7154 12.2604 12.2604 12.4626 12.4626 12.7751 12.7751 13.0779 13.0779 13.1987 13.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 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 = 0.2500-0.0000-0.0000 ( 6400 PWs) bands (ev): -8.6343 -8.6343 -7.9619 -7.9619 -7.3258 -7.3258 -7.1561 -7.1561 -5.5638 -5.5638 -4.6765 -4.6765 -4.3691 -4.3691 -4.1706 -4.1706 -1.0186 -1.0186 -0.8873 -0.8873 -0.0548 -0.0548 0.8431 0.8431 1.0254 1.0254 1.3687 1.3687 2.0384 2.0384 2.1256 2.1256 2.4437 2.4437 2.7946 2.7946 3.8694 3.8694 4.1602 4.1602 4.5954 4.5954 4.6511 4.6511 5.1394 5.1394 5.4537 5.4537 5.8854 5.8854 6.6487 6.6487 6.9277 6.9277 7.2516 7.2516 7.4134 7.4134 7.9260 7.9260 8.2653 8.2653 8.5322 8.5322 8.6042 8.6042 8.8354 8.8354 9.1419 9.1419 9.1592 9.1592 9.4807 9.4807 10.3201 10.3201 10.4196 10.4196 10.6249 10.6249 10.8788 10.8788 11.4745 11.4745 11.7070 11.7070 11.9754 11.9754 12.1720 12.1720 12.8599 12.8599 13.2924 13.2924 13.5522 13.5522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.2360 ( 6411 PWs) bands (ev): -8.5073 -8.5073 -8.1910 -8.1910 -7.2231 -7.2231 -7.1587 -7.1587 -5.3915 -5.3915 -4.9673 -4.9673 -4.3069 -4.3069 -4.1965 -4.1965 -0.9097 -0.9097 -0.5104 -0.5104 -0.4321 -0.4321 0.5447 0.5447 1.3643 1.3643 1.5249 1.5249 2.1741 2.1741 2.2657 2.2657 2.5565 2.5565 3.0893 3.0893 3.4419 3.4419 4.1019 4.1019 4.2790 4.2790 4.5496 4.5496 5.0676 5.0676 5.1068 5.1068 5.8318 5.8318 5.9370 5.9370 6.8606 6.8606 6.9948 6.9948 7.6186 7.6186 7.7971 7.7971 7.9533 7.9533 8.4207 8.4207 9.2115 9.2115 9.2731 9.2731 9.4100 9.4100 9.5963 9.5963 9.6808 9.6808 10.4524 10.4524 10.8368 10.8368 10.9165 10.9165 11.5573 11.5573 11.6894 11.6894 11.8649 11.8649 12.1260 12.1260 12.3124 12.3124 12.4088 12.4088 12.5076 12.5076 13.2222 13.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2435-0.0000 ( 6383 PWs) bands (ev): -8.4997 -8.4997 -8.1737 -8.1737 -7.2802 -7.2802 -7.1947 -7.1947 -5.2023 -5.2023 -4.6311 -4.6311 -4.5204 -4.5204 -4.4775 -4.4775 -0.8128 -0.8128 -0.6104 -0.6104 -0.4026 -0.4026 0.3443 0.3443 1.1997 1.1997 1.6139 1.6139 1.9877 1.9877 2.3054 2.3054 2.7517 2.7517 3.2700 3.2700 3.7765 3.7765 4.0620 4.0620 4.2404 4.2404 4.9462 4.9462 5.0275 5.0275 5.4061 5.4061 5.6193 5.6193 6.5476 6.5476 6.7607 6.7607 6.9420 6.9420 7.0566 7.0566 7.2466 7.2466 8.0385 8.0385 8.3441 8.3441 8.4482 8.4482 8.8033 8.8033 9.5051 9.5051 9.9564 9.9564 10.2164 10.2164 10.4048 10.4048 11.0424 11.0424 11.1821 11.1821 11.5494 11.5494 11.6464 11.6464 11.7636 11.7636 11.9417 11.9417 12.1464 12.1464 12.3709 12.3709 12.6112 12.6112 12.8047 12.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9230 0.9230 0.0004 0.0004 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 = 0.2500 0.2435 0.2360 ( 6403 PWs) bands (ev): -8.4176 -8.4176 -8.2524 -8.2524 -7.2682 -7.2682 -7.2203 -7.2203 -5.1468 -5.1468 -4.8980 -4.8980 -4.4788 -4.4788 -4.3456 -4.3456 -0.7977 -0.7977 -0.5191 -0.5191 -0.0650 -0.0650 0.3931 0.3931 1.0833 1.0833 1.4426 1.4426 2.0360 2.0360 2.1495 2.1495 2.7831 2.7831 3.2641 3.2641 3.5444 3.5444 4.0308 4.0308 4.3936 4.3936 4.4959 4.4959 4.9089 4.9089 5.1387 5.1387 5.7775 5.7775 6.4800 6.4800 6.6973 6.6973 7.3329 7.3329 7.7763 7.7763 7.9213 7.9213 8.1180 8.1180 8.2133 8.2133 8.6752 8.6752 8.8272 8.8272 9.0712 9.0712 9.2526 9.2526 9.5649 9.5649 10.2208 10.2208 10.4987 10.4987 10.8349 10.8349 11.1285 11.1285 11.5903 11.5903 12.0725 12.0725 12.2238 12.2238 12.5818 12.5818 12.8171 12.8171 12.8617 12.8617 13.1455 13.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0209 0.0209 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 =-0.5000 0.0000 0.0000 ( 6398 PWs) bands (ev): -7.9859 -7.9859 -7.9859 -7.9859 -7.6074 -7.6074 -7.6074 -7.6074 -4.9980 -4.9980 -4.9979 -4.9979 -4.4407 -4.4407 -4.4407 -4.4407 -1.2969 -1.2969 -1.2968 -1.2968 0.6670 0.6670 0.6670 0.6670 1.1444 1.1444 1.1445 1.1445 1.2754 1.2754 1.2754 1.2754 3.0310 3.0310 3.0310 3.0310 4.6348 4.6348 4.6349 4.6349 5.3661 5.3661 5.3661 5.3661 5.9852 5.9852 5.9852 5.9852 6.2168 6.2168 6.2168 6.2168 6.9488 6.9488 6.9488 6.9488 7.6809 7.6809 7.6810 7.6810 8.0882 8.0882 8.0882 8.0882 8.2845 8.2845 8.2845 8.2845 9.8127 9.8127 9.8127 9.8127 9.9795 9.9795 9.9795 9.9795 10.9502 10.9502 10.9502 10.9502 11.0534 11.0534 11.0534 11.0534 11.6896 11.6896 11.6896 11.6896 11.8684 11.8684 11.8684 11.8684 12.5224 12.5224 12.5224 12.5224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.8424 0.8424 0.8422 0.8422 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 =-0.5000 0.0000 0.2360 ( 6408 PWs) bands (ev): -7.8990 -7.8990 -7.8990 -7.8990 -7.7105 -7.7105 -7.7105 -7.7105 -4.8716 -4.8716 -4.8716 -4.8716 -4.5935 -4.5935 -4.5935 -4.5935 -1.0281 -1.0281 -1.0281 -1.0281 -0.2359 -0.2359 -0.2359 -0.2359 1.6901 1.6901 1.6901 1.6901 2.1155 2.1155 2.1156 2.1156 3.2641 3.2641 3.2641 3.2641 3.7953 3.7953 3.7954 3.7954 4.8984 4.8984 4.8984 4.8984 5.2341 5.2341 5.2341 5.2341 6.3450 6.3450 6.3450 6.3450 6.7636 6.7636 6.7636 6.7636 8.0498 8.0498 8.0498 8.0498 8.3585 8.3585 8.3586 8.3586 9.1344 9.1344 9.1345 9.1345 9.2446 9.2446 9.2446 9.2446 10.1768 10.1768 10.1769 10.1769 10.8604 10.8604 10.8604 10.8604 11.3879 11.3879 11.3880 11.3880 11.8669 11.8669 11.8669 11.8669 12.4460 12.4460 12.4460 12.4460 12.6216 12.6216 12.6217 12.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2435 0.0000 ( 6426 PWs) bands (ev): -7.9020 -7.9020 -7.8971 -7.8971 -7.7142 -7.7142 -7.7083 -7.7083 -4.8757 -4.8757 -4.8492 -4.8492 -4.5974 -4.5974 -4.5707 -4.5707 -1.0888 -1.0888 -1.0377 -1.0377 -0.3601 -0.3601 -0.2524 -0.2524 1.6560 1.6560 1.6787 1.6787 2.0977 2.0977 2.1622 2.1622 3.1330 3.1330 3.2665 3.2665 3.8726 3.8726 4.0148 4.0148 5.2457 5.2457 5.2876 5.2876 5.3759 5.3759 5.4584 5.4584 6.1927 6.1927 6.2654 6.2654 6.6852 6.6852 6.8237 6.8237 7.8888 7.8888 7.9284 7.9284 8.0729 8.0729 8.1650 8.1650 8.8340 8.8340 8.9032 8.9032 9.6114 9.6114 9.6816 9.6816 10.0339 10.0339 10.1159 10.1159 10.6218 10.6218 10.7093 10.7093 11.0400 11.0400 11.1769 11.1769 11.5502 11.5502 11.6102 11.6102 12.1572 12.1572 12.3074 12.3074 12.7609 12.7609 12.8936 12.8936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9346 0.9346 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 =-0.5000 0.2435 0.2360 ( 6390 PWs) bands (ev): -7.8508 -7.8508 -7.8481 -7.8481 -7.7560 -7.7560 -7.7533 -7.7533 -4.8405 -4.8405 -4.8285 -4.8285 -4.7019 -4.7019 -4.6881 -4.6881 -0.7568 -0.7568 -0.7247 -0.7247 -0.2460 -0.2460 -0.1894 -0.1894 1.2429 1.2429 1.2665 1.2665 1.9122 1.9122 1.9152 1.9152 3.5633 3.5633 3.7076 3.7076 3.9279 3.9279 3.9663 3.9663 5.0205 5.0205 5.0544 5.0544 5.4011 5.4011 5.4265 5.4265 6.2014 6.2014 6.2341 6.2341 6.5713 6.5713 6.6487 6.6487 7.7391 7.7391 7.8148 7.8148 8.2651 8.2651 8.2903 8.2903 9.0556 9.0556 9.1021 9.1021 9.4892 9.4892 9.5466 9.5466 9.8796 9.8796 9.9237 9.9237 10.3769 10.3769 10.4037 10.4037 11.0771 11.0771 11.1322 11.1322 11.5460 11.5460 11.5629 11.5629 12.7656 12.7656 12.8027 12.8027 13.1743 13.1743 13.1990 13.1990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4839 0.4839 0.0161 0.0161 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 =-0.2500 0.0000 0.2360 ( 6411 PWs) bands (ev): -8.5073 -8.5073 -8.1910 -8.1910 -7.2231 -7.2231 -7.1587 -7.1587 -5.3915 -5.3915 -4.9673 -4.9673 -4.3069 -4.3069 -4.1964 -4.1964 -0.9097 -0.9097 -0.5103 -0.5103 -0.4321 -0.4321 0.5447 0.5447 1.3643 1.3643 1.5249 1.5249 2.1741 2.1741 2.2657 2.2657 2.5565 2.5565 3.0893 3.0893 3.4419 3.4419 4.1019 4.1019 4.2790 4.2790 4.5497 4.5497 5.0676 5.0676 5.1068 5.1068 5.8317 5.8317 5.9370 5.9370 6.8606 6.8606 6.9948 6.9948 7.6187 7.6187 7.7971 7.7971 7.9533 7.9533 8.4207 8.4207 9.2115 9.2115 9.2731 9.2731 9.4100 9.4100 9.5963 9.5963 9.6808 9.6808 10.4525 10.4525 10.8368 10.8368 10.9165 10.9165 11.5573 11.5573 11.6894 11.6894 11.8649 11.8649 12.1260 12.1260 12.3124 12.3124 12.4088 12.4088 12.5076 12.5076 13.2222 13.2222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.2435 0.2360 ( 6403 PWs) bands (ev): -8.4176 -8.4176 -8.2524 -8.2524 -7.2682 -7.2682 -7.2203 -7.2203 -5.1468 -5.1468 -4.8980 -4.8980 -4.4788 -4.4788 -4.3456 -4.3456 -0.7977 -0.7977 -0.5191 -0.5191 -0.0650 -0.0650 0.3931 0.3931 1.0833 1.0833 1.4426 1.4426 2.0361 2.0361 2.1495 2.1495 2.7831 2.7831 3.2641 3.2641 3.5444 3.5444 4.0309 4.0309 4.3936 4.3936 4.4959 4.4959 4.9089 4.9089 5.1387 5.1387 5.7775 5.7775 6.4800 6.4800 6.6974 6.6974 7.3329 7.3329 7.7763 7.7763 7.9213 7.9213 8.1180 8.1180 8.2133 8.2133 8.6752 8.6752 8.8272 8.8272 9.0712 9.0712 9.2526 9.2526 9.5649 9.5649 10.2208 10.2208 10.4986 10.4986 10.8349 10.8349 11.1286 11.1286 11.5903 11.5903 12.0725 12.0725 12.2239 12.2239 12.5818 12.5818 12.8171 12.8171 12.8617 12.8617 13.1455 13.1455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0209 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0762 ev ! total energy = -310.85581615 Ry Harris-Foulkes estimate = -310.85581615 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 43.49495227 Ry hartree contribution = 27.84629708 Ry xc contribution = -194.21069070 Ry ewald contribution = -187.98596177 Ry smearing contrib. (-TS) = -0.00041304 Ry convergence has been achieved in 9 iterations Writing output data file GeTe.save init_run : 2.01s CPU 2.10s WALL ( 1 calls) electrons : 54.16s CPU 55.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 1.82s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 47.36s CPU 47.92s WALL ( 10 calls) sum_band : 5.95s CPU 6.04s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.03s WALL ( 10 calls) newd : 0.84s CPU 0.86s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 294 calls) cegterg : 46.10s CPU 46.60s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.44s WALL ( 140 calls) addusdens : 0.14s CPU 0.15s WALL ( 10 calls) Called by *egterg: h_psi : 24.91s CPU 25.41s WALL ( 607 calls) s_psi : 7.71s CPU 7.72s WALL ( 607 calls) g_psi : 0.05s CPU 0.03s WALL ( 453 calls) cdiaghg : 11.44s CPU 11.51s WALL ( 579 calls) cegterg:over : 1.58s CPU 1.56s WALL ( 453 calls) cegterg:upda : 0.88s CPU 0.85s WALL ( 453 calls) cegterg:last : 0.33s CPU 0.32s WALL ( 140 calls) cdiaghg:chol : 0.58s CPU 0.52s WALL ( 579 calls) cdiaghg:inve : 0.36s CPU 0.36s WALL ( 579 calls) cdiaghg:para : 0.65s CPU 0.74s WALL ( 1158 calls) Called by h_psi: h_psi:vloc : 19.00s CPU 19.48s WALL ( 607 calls) h_psi:vnl : 5.84s CPU 5.89s WALL ( 607 calls) add_vuspsi : 3.09s CPU 3.09s WALL ( 607 calls) General routines calbec : 3.70s CPU 3.75s WALL ( 747 calls) fft : 0.07s CPU 0.08s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 21.60s CPU 22.09s WALL ( 185536 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 15.23s CPU 15.52s WALL ( 185920 calls) PWSCF : 0m59.76s CPU 1m 2.28s WALL This run was terminated on: 23: 4:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=