Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23:12 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 47 39 11 2107 1613 237 Max 48 40 12 2112 1638 243 Sum 1699 1423 397 75901 58407 8673 bravais-lattice index = 14 lattice parameter (alat) = 7.4361 a.u. unit-cell volume = 1224.4260 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 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)= 7.436072 celldm(2)= 1.627700 celldm(3)= 1.829479 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 1.627700 0.000000 ) a(3) = ( 0.000000 0.000000 1.829479 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.614364 -0.000000 ) b(3) = ( 0.000000 0.000000 0.546604 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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) Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 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 ) ( 0.8138501 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9147395 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8138501 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9147395 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8138501 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9147395 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8138501 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9147395 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1822012), wk = 0.0444444 k( 3) = ( 0.0000000 0.2047879 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2047879 0.1822012), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1822012), wk = 0.0888889 k( 7) = ( 0.2000000 0.2047879 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2047879 0.1822012), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1822012), wk = 0.0888889 k( 11) = ( 0.4000000 0.2047879 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2047879 0.1822012), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 75901 G-vectors FFT dimensions: ( 40, 60, 72) Smooth grid: 58407 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 428, 76) NL pseudopotentials 1.10 Mb ( 214, 336) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.02 Mb ( 2109) G-vector shells 0.01 Mb ( 1051) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 428, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.78 Mb ( 336, 2, 76) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 63.98700, renormalised to 64.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 46.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 = 9.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -330.21842586 Ry Harris-Foulkes estimate = -330.61223659 Ry estimated scf accuracy < 0.57916235 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 4.8 total cpu time spent up to now is 15.1 secs total energy = -329.59232926 Ry Harris-Foulkes estimate = -330.84795529 Ry estimated scf accuracy < 5.47819096 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 4.3 total cpu time spent up to now is 19.9 secs total energy = -330.08162219 Ry Harris-Foulkes estimate = -330.80924664 Ry estimated scf accuracy < 5.20205612 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 3.3 total cpu time spent up to now is 23.4 secs total energy = -330.41545699 Ry Harris-Foulkes estimate = -330.42857106 Ry estimated scf accuracy < 0.04591242 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-05, avg # of iterations = 5.5 total cpu time spent up to now is 28.5 secs total energy = -330.44323383 Ry Harris-Foulkes estimate = -330.44579630 Ry estimated scf accuracy < 0.02654349 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 1.1 total cpu time spent up to now is 30.9 secs total energy = -330.44310073 Ry Harris-Foulkes estimate = -330.44407197 Ry estimated scf accuracy < 0.00703306 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 2.8 total cpu time spent up to now is 33.7 secs total energy = -330.44386874 Ry Harris-Foulkes estimate = -330.44387726 Ry estimated scf accuracy < 0.00003977 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-08, avg # of iterations = 7.5 total cpu time spent up to now is 40.0 secs total energy = -330.44419127 Ry Harris-Foulkes estimate = -330.44425613 Ry estimated scf accuracy < 0.00107135 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-08, avg # of iterations = 2.7 total cpu time spent up to now is 42.9 secs total energy = -330.44414897 Ry Harris-Foulkes estimate = -330.44420083 Ry estimated scf accuracy < 0.00047492 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-08, avg # of iterations = 4.8 total cpu time spent up to now is 47.3 secs total energy = -330.44417460 Ry Harris-Foulkes estimate = -330.44417543 Ry estimated scf accuracy < 0.00000489 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-09, avg # of iterations = 2.1 total cpu time spent up to now is 50.0 secs total energy = -330.44417502 Ry Harris-Foulkes estimate = -330.44417508 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 4.5 total cpu time spent up to now is 54.7 secs total energy = -330.44417520 Ry Harris-Foulkes estimate = -330.44417532 Ry estimated scf accuracy < 0.00000079 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 1.9 total cpu time spent up to now is 57.3 secs total energy = -330.44417524 Ry Harris-Foulkes estimate = -330.44417525 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 4.9 total cpu time spent up to now is 62.1 secs total energy = -330.44417526 Ry Harris-Foulkes estimate = -330.44417526 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 1.0 total cpu time spent up to now is 64.6 secs total energy = -330.44417526 Ry Harris-Foulkes estimate = -330.44417526 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 1.0 total cpu time spent up to now is 67.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7333 PWs) bands (ev): 0.4698 0.4698 2.4132 2.4132 2.5009 2.5009 2.9996 2.9996 5.6651 5.6651 5.7122 5.7122 6.7489 6.7489 6.8804 6.8804 6.9906 6.9906 7.2858 7.2858 7.5517 7.5517 7.8064 7.8064 7.9627 7.9627 7.9774 7.9774 8.4829 8.4829 8.5866 8.5866 8.6886 8.6886 9.0298 9.0298 9.0345 9.0345 9.1280 9.1280 9.2724 9.2724 9.3361 9.3361 9.4900 9.4900 9.6468 9.6468 9.6606 9.6606 9.9570 9.9570 9.9967 9.9967 10.0623 10.0623 10.3080 10.3080 10.5804 10.5804 10.6578 10.6578 10.6829 10.6829 10.9721 10.9721 11.1363 11.1363 11.2410 11.2410 11.5288 11.5288 11.8309 11.8309 12.3795 12.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.7085 0.7085 0.2769 0.2769 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 0.1822 ( 7302 PWs) bands (ev): 0.7764 0.7764 1.5750 1.5750 2.9164 2.9164 3.0015 3.0015 5.6188 5.6188 6.3096 6.3096 6.5379 6.5379 6.8174 6.8174 6.9725 6.9725 7.3208 7.3208 7.4504 7.4504 7.7245 7.7245 7.9675 7.9675 8.1234 8.1234 8.3893 8.3893 8.4728 8.4728 8.8468 8.8468 9.0185 9.0185 9.0810 9.0810 9.1778 9.1778 9.2209 9.2209 9.2971 9.2971 9.4412 9.4412 9.5905 9.5905 9.6769 9.6769 9.9178 9.9178 9.9340 9.9340 10.0646 10.0646 10.3029 10.3029 10.4089 10.4089 10.6490 10.6490 10.8207 10.8207 11.0405 11.0405 11.1961 11.1961 11.2687 11.2687 11.4516 11.4516 11.5006 11.5006 12.1430 12.1431 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 0.8221 0.8221 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 0.2048-0.0000 ( 7321 PWs) bands (ev): 0.8692 0.8692 1.8742 1.8742 2.5600 2.5600 2.7848 2.7848 5.4593 5.4593 5.7373 5.7373 6.5851 6.5851 7.3453 7.3453 7.4300 7.4300 7.5975 7.5975 7.7517 7.7517 7.7842 7.7842 7.8837 7.8837 7.9849 7.9849 8.0278 8.0278 8.5207 8.5207 8.8461 8.8461 8.8675 8.8675 8.9942 8.9942 9.0874 9.0874 9.4628 9.4628 9.6463 9.6463 9.7221 9.7221 9.7578 9.7578 9.7857 9.7857 9.9186 9.9186 9.9932 9.9932 10.0401 10.0401 10.1366 10.1366 10.3400 10.3400 10.4129 10.4129 10.6489 10.6489 10.8369 10.8369 10.9160 10.9160 11.4111 11.4111 11.8209 11.8209 11.9036 11.9036 12.2752 12.2754 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 0.8233 0.8233 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 0.2048 0.1822 ( 7317 PWs) bands (ev): 1.1391 1.1391 1.7382 1.7382 2.3526 2.3526 2.6418 2.6418 5.7968 5.7968 6.0662 6.0662 6.2969 6.2969 6.8460 6.8460 7.5043 7.5043 7.6686 7.6686 7.7163 7.7163 7.8978 7.8978 7.9512 7.9512 8.2148 8.2148 8.2454 8.2454 8.3424 8.3424 8.6942 8.6942 8.9664 8.9664 9.1000 9.1000 9.1245 9.1245 9.2616 9.2616 9.3632 9.3632 9.6558 9.6558 9.7221 9.7221 9.7895 9.7895 9.8907 9.8907 9.9461 9.9461 10.1548 10.1548 10.3017 10.3017 10.3148 10.3148 10.3815 10.3815 10.4855 10.4855 11.0730 11.0730 11.3004 11.3004 11.3783 11.3783 11.5303 11.5303 11.5709 11.5709 11.9407 11.9407 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 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 = 0.2000-0.0000-0.0000 ( 7325 PWs) bands (ev): 0.8696 0.8696 2.6097 2.6097 2.6527 2.6527 2.9550 2.9550 5.7651 5.7651 6.0174 6.0174 6.7094 6.7094 6.8400 6.8400 6.9922 6.9922 7.2492 7.2492 7.5191 7.5191 7.5522 7.5522 7.9708 7.9708 8.1499 8.1499 8.2276 8.2276 8.2616 8.2616 8.8286 8.8286 8.8973 8.8973 8.9874 8.9874 9.1486 9.1486 9.1944 9.1944 9.2376 9.2376 9.5611 9.5611 9.5935 9.5935 9.6830 9.6830 9.8179 9.8179 9.8916 9.8916 10.1310 10.1310 10.3636 10.3636 10.4194 10.4194 10.4382 10.4382 10.4783 10.4783 11.0095 11.0095 11.2367 11.2367 11.2498 11.2498 11.4089 11.4089 11.9342 11.9342 12.0713 12.0713 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 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 = 0.2000-0.0000 0.1822 ( 7312 PWs) bands (ev): 1.1543 1.1543 1.8829 1.8829 2.9431 2.9431 2.9663 2.9663 5.9329 5.9329 6.5254 6.5254 6.5974 6.5974 6.7987 6.7987 7.0235 7.0235 7.1659 7.1659 7.1778 7.1778 7.3161 7.3161 8.0530 8.0530 8.1653 8.1653 8.4134 8.4134 8.4305 8.4305 8.7450 8.7450 8.7816 8.7816 8.9085 8.9085 8.9869 8.9869 9.2277 9.2277 9.2821 9.2821 9.6030 9.6030 9.6713 9.6713 9.7847 9.7847 9.8728 9.8728 9.9032 9.9032 10.0051 10.0051 10.2780 10.2780 10.4774 10.4774 10.5047 10.5047 10.5594 10.5594 10.8759 10.8759 11.0915 11.0915 11.3272 11.3272 11.3997 11.3997 11.6418 11.6418 11.7589 11.7589 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 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 = 0.2000 0.2048-0.0000 ( 7320 PWs) bands (ev): 1.2283 1.2283 2.0912 2.0912 2.7394 2.7394 2.8614 2.8614 5.7827 5.7827 5.9007 5.9007 6.3394 6.3394 7.0895 7.0895 7.2625 7.2625 7.5448 7.5448 7.6561 7.6561 7.6757 7.6757 7.9768 7.9768 8.0400 8.0400 8.0868 8.0868 8.1521 8.1521 8.8378 8.8378 8.9355 8.9355 9.0972 9.0972 9.2255 9.2255 9.2558 9.2558 9.3083 9.3083 9.3314 9.3314 9.6003 9.6003 9.8532 9.8532 9.8877 9.8877 10.1013 10.1013 10.1509 10.1509 10.2124 10.2124 10.2896 10.2896 10.4148 10.4148 10.5303 10.5303 10.7342 10.7342 11.1260 11.1260 11.4209 11.4209 11.4580 11.4580 11.7822 11.7822 11.9380 11.9380 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 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2048 0.1822 ( 7313 PWs) bands (ev): 1.4719 1.4719 1.9870 1.9870 2.5441 2.5441 2.7540 2.7540 6.0141 6.0141 6.1495 6.1495 6.2831 6.2831 6.7252 6.7252 7.3402 7.3402 7.4419 7.4419 7.5543 7.5543 7.6253 7.6253 8.0045 8.0045 8.0936 8.0936 8.2392 8.2392 8.2979 8.2979 8.8342 8.8342 8.9364 8.9364 9.0340 9.0340 9.0606 9.0606 9.2490 9.2490 9.3401 9.3401 9.3938 9.3938 9.5500 9.5500 9.7326 9.7326 9.8915 9.8915 10.1045 10.1045 10.2225 10.2225 10.2826 10.2826 10.3126 10.3126 10.4421 10.4421 10.5178 10.5178 10.8630 10.8630 11.2456 11.2456 11.3816 11.3816 11.4588 11.4588 11.8227 11.8227 11.9300 11.9300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 7332 PWs) bands (ev): 1.9117 1.9117 2.7782 2.7782 2.8336 2.8336 2.8678 2.8678 5.7952 5.7952 5.9589 5.9589 6.3722 6.3722 6.4629 6.4629 6.8125 6.8125 7.4580 7.4580 7.4737 7.4737 7.9875 7.9875 8.0253 8.0253 8.0758 8.0758 8.2656 8.2656 8.5094 8.5094 8.6118 8.6118 8.9498 8.9498 9.0869 9.0869 9.2404 9.2404 9.2480 9.2480 9.4752 9.4752 9.5115 9.5115 9.5303 9.5303 9.5429 9.5429 9.7480 9.7480 9.8716 9.8716 9.9320 9.9320 10.0847 10.0847 10.1681 10.1681 10.2012 10.2012 10.2663 10.2663 10.6838 10.6838 10.6906 10.6906 11.3560 11.3560 11.5125 11.5125 12.0072 12.0072 12.1797 12.1798 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 0.2643 0.2643 0.1786 0.1786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1822 ( 7304 PWs) bands (ev): 2.1104 2.1104 2.5406 2.5406 2.8531 2.8531 2.8623 2.8623 5.4045 5.4045 5.6857 5.6857 6.5858 6.5858 7.0055 7.0055 7.0780 7.0780 7.2568 7.2568 7.6447 7.6447 7.7049 7.7049 7.9848 7.9848 8.1170 8.1170 8.4788 8.4788 8.5783 8.5783 8.8063 8.8063 8.8588 8.8588 9.0008 9.0008 9.1325 9.1325 9.2436 9.2436 9.3053 9.3053 9.4406 9.4406 9.6792 9.6792 9.7433 9.7433 9.7649 9.7649 9.9464 9.9464 10.0009 10.0009 10.0207 10.0207 10.1040 10.1040 10.1431 10.1431 10.2618 10.2618 10.6936 10.6936 10.7879 10.7879 11.0897 11.0897 11.1539 11.1539 11.6897 11.6897 11.8214 11.8214 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 0.1488 0.1488 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2048-0.0000 ( 7288 PWs) bands (ev): 2.1290 2.1290 2.5595 2.5595 2.8548 2.8548 2.8787 2.8787 5.9416 5.9416 6.0078 6.0078 6.0704 6.0704 6.2659 6.2659 7.1445 7.1445 7.6570 7.6570 7.7677 7.7677 7.9139 7.9139 7.9726 7.9726 8.0251 8.0251 8.0377 8.0377 8.2216 8.2216 8.9233 8.9233 8.9921 8.9921 9.0647 9.0647 9.1612 9.1612 9.2932 9.2932 9.3588 9.3588 9.4559 9.4559 9.5256 9.5256 9.5524 9.5524 9.6135 9.6135 9.7897 9.7897 9.8094 9.8094 10.0770 10.0770 10.0837 10.0837 10.2033 10.2033 10.3315 10.3315 10.6670 10.6670 11.0134 11.0134 11.0713 11.0713 11.2985 11.2985 11.8934 11.8934 12.0117 12.0117 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 0.5525 0.5525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2048 0.1822 ( 7304 PWs) bands (ev): 2.2787 2.2787 2.5278 2.5278 2.8007 2.8007 2.8340 2.8340 5.6136 5.6136 5.7121 5.7121 6.1590 6.1590 6.4083 6.4083 7.3229 7.3229 7.6909 7.6909 7.7962 7.7962 7.8547 7.8547 7.9489 7.9489 8.0385 8.0385 8.2773 8.2773 8.3995 8.3995 8.8377 8.8377 9.0376 9.0376 9.0979 9.0979 9.1647 9.1647 9.2102 9.2102 9.3853 9.3853 9.4200 9.4200 9.5146 9.5146 9.6175 9.6175 9.6984 9.6984 9.8741 9.8741 9.9308 9.9308 10.0552 10.0552 10.1054 10.1054 10.1463 10.1463 10.2428 10.2428 10.8430 10.8430 11.0656 11.0656 11.1165 11.1165 11.2180 11.2180 11.7001 11.7001 11.8752 11.8752 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 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 10.6699 ev ! total energy = -330.44417525 Ry Harris-Foulkes estimate = -330.44417526 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3.38719657 Ry hartree contribution = 63.74391780 Ry xc contribution = -174.31601777 Ry ewald contribution = -216.48444219 Ry smearing contrib. (-TS) = -0.00043652 Ry convergence has been achieved in 16 iterations Writing output data file ZrFeSi.save init_run : 2.16s CPU 2.24s WALL ( 1 calls) electrons : 61.94s CPU 62.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.89s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 51.97s CPU 52.69s WALL ( 17 calls) sum_band : 7.89s CPU 7.93s WALL ( 17 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.05s CPU 0.06s WALL ( 17 calls) newd : 2.01s CPU 2.03s WALL ( 17 calls) mix_rho : 0.07s CPU 0.07s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.28s WALL ( 420 calls) cegterg : 48.20s CPU 48.75s WALL ( 204 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.82s WALL ( 204 calls) addusdens : 1.02s CPU 1.02s WALL ( 17 calls) Called by *egterg: h_psi : 29.24s CPU 29.62s WALL ( 898 calls) s_psi : 4.76s CPU 4.74s WALL ( 898 calls) g_psi : 0.10s CPU 0.08s WALL ( 682 calls) cdiaghg : 9.79s CPU 9.92s WALL ( 874 calls) cegterg:over : 2.06s CPU 2.13s WALL ( 682 calls) cegterg:upda : 1.66s CPU 1.68s WALL ( 682 calls) cegterg:last : 0.88s CPU 0.88s WALL ( 246 calls) cdiaghg:chol : 0.60s CPU 0.60s WALL ( 874 calls) cdiaghg:inve : 0.40s CPU 0.40s WALL ( 874 calls) cdiaghg:para : 0.74s CPU 0.74s WALL ( 1748 calls) Called by h_psi: h_psi:vloc : 21.06s CPU 21.38s WALL ( 898 calls) h_psi:vnl : 8.07s CPU 8.13s WALL ( 898 calls) add_vuspsi : 4.39s CPU 4.35s WALL ( 898 calls) General routines calbec : 4.88s CPU 5.00s WALL ( 1102 calls) fft : 0.18s CPU 0.13s WALL ( 521 calls) ffts : 0.02s CPU 0.03s WALL ( 136 calls) fftw : 23.09s CPU 23.38s WALL ( 225712 calls) interpolate : 0.08s CPU 0.06s WALL ( 136 calls) Parallel routines fft_scatter : 8.53s CPU 8.62s WALL ( 226369 calls) PWSCF : 1m 6.98s CPU 1m 8.72s WALL This run was terminated on: 18:24:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=