Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 1 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 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 30 8 7052 1584 236 Max 83 31 9 7057 1619 247 Sum 2965 1111 313 253941 57613 8681 bravais-lattice index = 14 lattice parameter (alat) = 7.0336 a.u. unit-cell volume = 585.5154 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.033560 celldm(2)= 1.000000 celldm(3)= 1.943041 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 1.943041 ) 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 0.514657 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Zr 4.00 91.22400 Zr( 1.00) Be 4.00 9.01220 Be( 1.00) Si 4.00 28.08550 Si( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1715524), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1715524), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1715524), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1715524), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1715524), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1715524), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1715524), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1715524), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1715524), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1715524), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1715524), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1715524), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 253941 G-vectors FFT dimensions: ( 72, 72, 135) Smooth grid: 57613 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 424, 32) NL pseudopotentials 0.41 Mb ( 212, 128) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 7054) G-vector shells 0.02 Mb ( 3184) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 424, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.12 Mb ( 128, 2, 32) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 23.99426, renormalised to 24.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 1.8 total cpu time spent up to now is 7.4 secs total energy = -101.57112734 Ry Harris-Foulkes estimate = -101.72244243 Ry estimated scf accuracy < 0.21726754 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.1 secs total energy = -101.61913414 Ry Harris-Foulkes estimate = -101.68927413 Ry estimated scf accuracy < 0.13106343 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 2.6 total cpu time spent up to now is 12.4 secs total energy = -101.64961417 Ry Harris-Foulkes estimate = -101.64987380 Ry estimated scf accuracy < 0.00102518 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.27E-06, avg # of iterations = 11.3 total cpu time spent up to now is 16.7 secs total energy = -101.65126220 Ry Harris-Foulkes estimate = -101.65148683 Ry estimated scf accuracy < 0.00045304 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 6.1 total cpu time spent up to now is 19.7 secs total energy = -101.65123609 Ry Harris-Foulkes estimate = -101.65147631 Ry estimated scf accuracy < 0.00099976 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 4.6 total cpu time spent up to now is 22.2 secs total energy = -101.65135800 Ry Harris-Foulkes estimate = -101.65135986 Ry estimated scf accuracy < 0.00000813 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 5.0 total cpu time spent up to now is 25.1 secs total energy = -101.65136369 Ry Harris-Foulkes estimate = -101.65136433 Ry estimated scf accuracy < 0.00000289 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.9 total cpu time spent up to now is 27.1 secs total energy = -101.65136368 Ry Harris-Foulkes estimate = -101.65136387 Ry estimated scf accuracy < 0.00000064 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 3.9 total cpu time spent up to now is 29.4 secs total energy = -101.65136383 Ry Harris-Foulkes estimate = -101.65136386 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-10, avg # of iterations = 3.2 total cpu time spent up to now is 31.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7149 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -1.5015 -1.5015 0.1984 0.1984 3.4459 3.4459 7.1132 7.1132 7.1289 7.1289 7.6235 7.6235 8.6411 8.6411 8.6709 8.6709 8.9226 8.9226 9.4750 9.4750 9.4967 9.4967 9.6443 9.6443 9.7215 9.7215 11.5711 11.5711 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 0.0827 0.0827 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1716 ( 7227 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -1.1956 -1.1956 -0.4034 -0.4034 4.4513 4.4513 6.3326 6.3326 7.3954 7.3954 7.4119 7.4119 8.2280 8.2280 8.2470 8.2470 9.0425 9.0425 9.0795 9.0795 9.8036 9.8036 10.2060 10.2060 10.2492 10.2492 11.3307 11.3307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 7191 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -1.2241 -1.2241 0.3004 0.3004 3.8101 3.8101 6.3860 6.3860 7.1407 7.1407 7.2097 7.2097 7.5497 7.5497 7.7145 7.7145 8.3155 8.3155 9.2504 9.2504 10.0190 10.0190 10.4880 10.4880 11.0244 11.0244 11.4585 11.4585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1716 ( 7191 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -0.9382 -0.9382 -0.2166 -0.2166 4.6945 4.6945 6.4013 6.4013 6.6070 6.6070 7.0246 7.0246 7.3066 7.3066 7.5457 7.5457 8.7793 8.7793 9.0864 9.0864 9.6347 9.6347 10.2251 10.2251 11.1707 11.1707 11.2243 11.2243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 7212 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -0.4464 -0.4464 0.5839 0.5839 4.7868 4.7868 4.8550 4.8550 5.5523 5.5523 6.4542 6.4542 7.3105 7.3105 7.4833 7.4833 7.6344 7.6344 8.4255 8.4255 10.8144 10.8144 11.2993 11.2993 11.3358 11.3358 11.7097 11.7097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1716 ( 7194 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -0.2245 -0.2245 0.2825 0.2825 4.8253 4.8253 4.9459 4.9459 5.8951 5.8951 6.6657 6.6657 6.8708 6.8708 7.1028 7.1028 7.9886 7.9886 8.2488 8.2488 10.5446 10.5446 10.7554 10.7554 11.2300 11.2300 11.5203 11.5203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7192 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 0.4895 0.4895 1.0201 1.0201 3.2329 3.2329 4.6005 4.6005 5.8774 5.8774 5.9438 5.9438 7.0112 7.0112 7.3161 7.3161 7.3247 7.3247 7.8396 7.8396 10.8318 10.8318 12.1164 12.1164 12.3191 12.3192 12.3623 12.3625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1716 ( 7207 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 0.6322 0.6322 0.9002 0.9002 3.4144 3.4144 3.9899 3.9899 6.2099 6.2099 6.5523 6.5523 6.8702 6.8702 6.9888 6.9888 7.5353 7.5353 7.7229 7.7229 11.2607 11.2607 11.3597 11.3597 11.5979 11.5979 12.0227 12.0227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7192 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -0.6928 -0.6928 0.4946 0.4946 4.4895 4.4895 5.5234 5.5234 5.9250 5.9250 6.6279 6.6279 6.6527 6.6527 7.6925 7.6925 8.1739 8.1739 8.6579 8.6579 10.5777 10.5777 11.0850 11.0850 11.3373 11.3373 11.4464 11.4464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1716 ( 7194 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -0.4498 -0.4498 0.1274 0.1274 5.0390 5.0390 5.7270 5.7270 5.7488 5.7488 6.5541 6.5541 6.7031 6.7031 6.8554 6.8554 8.5213 8.5213 9.1763 9.1763 9.4764 9.4764 10.1531 10.1531 11.9790 11.9790 12.0171 12.0173 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 0.0749 0.0749 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 7217 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 0.2398 0.2398 0.8349 0.8349 4.1168 4.1168 4.7366 4.7366 5.6048 5.6048 5.9093 5.9093 6.0168 6.0168 7.1109 7.1109 8.1493 8.1493 8.7332 8.7332 10.2244 10.2244 11.1643 11.1643 11.9357 11.9357 12.3561 12.3562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1716 ( 7218 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 0.3912 0.3912 0.6904 0.6904 4.1914 4.1914 4.4496 4.4496 5.7653 5.7653 5.9139 5.9139 6.4086 6.4086 6.9986 6.9986 7.9142 7.9142 8.4909 8.4909 10.2152 10.2152 11.2383 11.2383 12.1164 12.1164 12.4648 12.4648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 7232 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 0.8058 0.8058 1.2438 1.2438 3.0585 3.0585 4.2973 4.2973 5.6589 5.6589 5.7846 5.7846 6.3129 6.3129 6.9010 6.9010 7.9142 7.9142 8.8570 8.8570 9.9514 9.9514 11.6785 11.6785 12.3603 12.3603 12.8550 12.8550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1716 ( 7210 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 0.9192 0.9192 1.1388 1.1388 3.3043 3.3043 3.9041 3.9041 5.6931 5.6931 5.7047 5.7047 6.7935 6.7935 6.9768 6.9768 7.7609 7.7609 8.0873 8.0873 10.9733 10.9733 11.8568 11.8569 12.0671 12.0671 12.4131 12.4132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7258 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 1.0777 1.0777 1.1282 1.1282 3.7082 3.7082 4.0333 4.0333 4.5109 4.5109 5.7053 5.7053 6.5532 6.5532 6.8402 6.8402 8.3039 8.3039 9.1505 9.1505 10.1340 10.1340 10.7695 10.7695 11.9337 11.9339 12.5346 12.5346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1716 ( 7217 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 1.0990 1.0990 1.1306 1.1306 3.8646 3.8646 4.0191 4.0191 4.6510 4.6510 5.2138 5.2138 6.8192 6.8192 6.9778 6.9778 7.9285 7.9285 8.3033 8.3033 10.8211 10.8211 11.9268 11.9268 12.0477 12.0477 12.2283 12.2283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1716 ( 7191 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -0.9382 -0.9382 -0.2166 -0.2166 4.6945 4.6945 6.4013 6.4013 6.6070 6.6070 7.0246 7.0246 7.3066 7.3066 7.5457 7.5457 8.7793 8.7793 9.0864 9.0864 9.6347 9.6348 10.2251 10.2251 11.1707 11.1707 11.2243 11.2243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1716 ( 7194 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 -0.2245 -0.2245 0.2825 0.2825 4.8253 4.8253 4.9459 4.9459 5.8950 5.8950 6.6657 6.6657 6.8708 6.8708 7.1028 7.1028 7.9885 7.9885 8.2489 8.2489 10.5446 10.5446 10.7553 10.7553 11.2300 11.2300 11.5203 11.5203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1716 ( 7207 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 0.6322 0.6322 0.9002 0.9002 3.4144 3.4144 3.9899 3.9899 6.2099 6.2099 6.5523 6.5523 6.8702 6.8702 6.9889 6.9889 7.5353 7.5353 7.7229 7.7229 11.2607 11.2607 11.3598 11.3598 11.5979 11.5979 12.0226 12.0226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1716 ( 7218 PWs) bands (ev): -90.0308 -90.0308 -90.0308 -90.0308 0.3912 0.3912 0.6904 0.6904 4.1914 4.1914 4.4496 4.4496 5.7653 5.7653 5.9139 5.9139 6.4086 6.4086 6.9986 6.9986 7.9142 7.9142 8.4909 8.4909 10.2152 10.2152 11.2382 11.2382 12.1164 12.1164 12.4650 12.4651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4423 ev ! total energy = -101.65136385 Ry Harris-Foulkes estimate = -101.65136386 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -22.07829663 Ry hartree contribution = 15.93947070 Ry xc contribution = -37.10883425 Ry ewald contribution = -58.40365510 Ry smearing contrib. (-TS) = -0.00004858 Ry convergence has been achieved in 10 iterations Writing output data file ZrBeSi.save init_run : 1.72s CPU 1.84s WALL ( 1 calls) electrons : 27.04s CPU 28.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.20s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 21.30s CPU 21.56s WALL ( 11 calls) sum_band : 4.30s CPU 4.90s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.14s WALL ( 11 calls) newd : 1.22s CPU 1.87s WALL ( 11 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 460 calls) cegterg : 20.11s CPU 20.22s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.49s WALL ( 220 calls) addusdens : 0.95s CPU 1.53s WALL ( 11 calls) Called by *egterg: h_psi : 14.66s CPU 14.77s WALL ( 1169 calls) s_psi : 1.00s CPU 0.99s WALL ( 1169 calls) g_psi : 0.03s CPU 0.04s WALL ( 929 calls) cdiaghg : 3.66s CPU 3.60s WALL ( 1129 calls) cegterg:over : 0.55s CPU 0.52s WALL ( 929 calls) cegterg:upda : 0.52s CPU 0.63s WALL ( 929 calls) cegterg:last : 0.21s CPU 0.19s WALL ( 240 calls) cdiaghg:chol : 0.24s CPU 0.23s WALL ( 1129 calls) cdiaghg:inve : 0.07s CPU 0.07s WALL ( 1129 calls) cdiaghg:para : 0.20s CPU 0.23s WALL ( 2258 calls) Called by h_psi: h_psi:vloc : 13.20s CPU 13.26s WALL ( 1169 calls) h_psi:vnl : 1.43s CPU 1.47s WALL ( 1169 calls) add_vuspsi : 0.63s CPU 0.68s WALL ( 1169 calls) General routines calbec : 1.02s CPU 1.00s WALL ( 1389 calls) fft : 0.31s CPU 0.33s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 13.65s CPU 13.77s WALL ( 100644 calls) interpolate : 0.10s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 3.93s CPU 4.05s WALL ( 101067 calls) PWSCF : 30.86s CPU 33.22s WALL This run was terminated on: 14:23:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=