Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8: 6 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 48 40 11 2198 1686 255 Max 49 41 12 2203 1703 260 Sum 1737 1447 409 79185 60957 9273 bravais-lattice index = 14 lattice parameter (alat) = 7.3850 a.u. unit-cell volume = 1276.2888 (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)= 7.385049 celldm(2)= 1.671187 celldm(3)= 1.896111 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 1.671187 0.000000 ) a(3) = ( 0.000000 0.000000 1.896111 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.598377 -0.000000 ) b(3) = ( 0.000000 0.000000 0.527395 ) 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 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 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 ) ( 0.8355937 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9480553 ) 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 ) ( 0.8355937 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9480553 ) 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 ) ( 0.8355937 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9480553 ) 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 ) ( 0.8355937 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9480553 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1757985), wk = 0.0370370 k( 3) = ( 0.0000000 0.1994590 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1994590 0.1757985), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1757985), wk = 0.0740741 k( 7) = ( 0.1666667 0.1994590 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1994590 0.1757985), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1757985), wk = 0.0740741 k( 11) = ( 0.3333333 0.1994590 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1994590 0.1757985), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1757985), wk = 0.0370370 k( 15) = ( -0.5000000 0.1994590 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1994590 0.1757985), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 79185 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 60957 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 446, 76) NL pseudopotentials 0.87 Mb ( 223, 256) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2200) G-vector shells 0.01 Mb ( 1105) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 446, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.59 Mb ( 256, 2, 76) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 63.98640, renormalised to 64.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 38.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs total energy = -331.46556882 Ry Harris-Foulkes estimate = -331.83068749 Ry estimated scf accuracy < 0.51684667 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 6.1 total cpu time spent up to now is 19.0 secs total energy = -330.18301527 Ry Harris-Foulkes estimate = -332.93576426 Ry estimated scf accuracy < 20.27717618 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 4.9 total cpu time spent up to now is 25.5 secs total energy = -331.60731123 Ry Harris-Foulkes estimate = -331.79182061 Ry estimated scf accuracy < 1.14746098 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.2 secs total energy = -331.70040780 Ry Harris-Foulkes estimate = -331.70814438 Ry estimated scf accuracy < 0.02114609 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 5.2 total cpu time spent up to now is 35.7 secs total energy = -331.71132529 Ry Harris-Foulkes estimate = -331.71269699 Ry estimated scf accuracy < 0.00888120 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 1.2 total cpu time spent up to now is 38.7 secs total energy = -331.71137152 Ry Harris-Foulkes estimate = -331.71177188 Ry estimated scf accuracy < 0.00185158 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 2.89E-06, avg # of iterations = 5.8 total cpu time spent up to now is 44.0 secs total energy = -331.71174244 Ry Harris-Foulkes estimate = -331.71184022 Ry estimated scf accuracy < 0.00042492 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-07, avg # of iterations = 2.9 total cpu time spent up to now is 47.8 secs total energy = -331.71180967 Ry Harris-Foulkes estimate = -331.71181117 Ry estimated scf accuracy < 0.00000265 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 7.9 total cpu time spent up to now is 55.9 secs total energy = -331.71182470 Ry Harris-Foulkes estimate = -331.71182685 Ry estimated scf accuracy < 0.00000626 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 3.1 total cpu time spent up to now is 60.2 secs total energy = -331.71182516 Ry Harris-Foulkes estimate = -331.71182538 Ry estimated scf accuracy < 0.00000058 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 4.5 total cpu time spent up to now is 65.7 secs total energy = -331.71182535 Ry Harris-Foulkes estimate = -331.71182538 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 1.3 total cpu time spent up to now is 68.7 secs total energy = -331.71182536 Ry Harris-Foulkes estimate = -331.71182537 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 4.8 total cpu time spent up to now is 74.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7629 PWs) bands (ev): -0.4060 -0.4060 1.1961 1.1961 1.4894 1.4894 1.7096 1.7096 5.0892 5.0892 5.3647 5.3647 6.2260 6.2260 6.4684 6.4684 6.8620 6.8620 7.3057 7.3057 7.4668 7.4668 7.6888 7.6888 7.8040 7.8040 7.8336 7.8336 8.0177 8.0177 8.5281 8.5281 8.6902 8.6902 8.6913 8.6913 8.8952 8.8952 9.0558 9.0558 9.0564 9.0564 9.2830 9.2830 9.4236 9.4236 9.5170 9.5170 9.7017 9.7017 9.7669 9.7669 9.8645 9.8645 9.8780 9.8780 10.0881 10.0881 10.1460 10.1460 10.1616 10.1616 10.1640 10.1640 10.5538 10.5538 10.6813 10.6813 11.1454 11.1454 11.3082 11.3082 11.4346 11.4346 11.7859 11.7859 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 = 0.0000 0.0000 0.1758 ( 7616 PWs) bands (ev): -0.1320 -0.1320 0.5712 0.5712 1.7048 1.7048 1.7288 1.7288 5.2830 5.2830 6.0399 6.0399 6.1494 6.1494 6.2799 6.2799 6.5505 6.5505 7.2817 7.2817 7.3485 7.3485 7.3707 7.3707 7.9101 7.9101 8.0691 8.0691 8.1346 8.1346 8.3727 8.3727 8.4749 8.4749 8.7367 8.7367 8.9430 8.9430 9.0447 9.0447 9.0993 9.0993 9.3200 9.3200 9.3452 9.3452 9.4340 9.4340 9.6139 9.6139 9.7835 9.7835 9.8281 9.8281 9.9583 9.9583 10.0182 10.0182 10.0821 10.0821 10.1473 10.1473 10.3557 10.3557 10.4737 10.4737 10.8216 10.8216 11.0882 11.0882 11.1289 11.1289 11.1831 11.1831 11.6715 11.6715 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 0.0433 0.0433 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 0.1995-0.0000 ( 7636 PWs) bands (ev): -0.0340 -0.0340 0.9013 0.9013 1.3318 1.3318 1.5476 1.5476 5.1134 5.1134 5.2603 5.2603 5.9918 5.9918 7.1275 7.1275 7.2740 7.2740 7.3451 7.3451 7.4691 7.4691 7.7069 7.7069 7.7302 7.7302 7.7477 7.7477 7.8364 7.8364 8.6778 8.6778 8.7367 8.7367 8.8169 8.8169 8.8467 8.8467 8.8687 8.8687 9.2134 9.2134 9.3759 9.3759 9.3960 9.3960 9.4424 9.4424 9.6073 9.6073 9.6440 9.6440 9.7643 9.7643 9.9372 9.9372 10.0468 10.0468 10.1054 10.1054 10.1564 10.1564 10.2069 10.2069 10.3365 10.3365 10.6855 10.6855 10.8632 10.8632 11.2975 11.2975 11.5372 11.5372 12.0281 12.0281 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 0.9996 0.9996 0.1559 0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1995 0.1758 ( 7637 PWs) bands (ev): 0.2097 0.2097 0.7758 0.7758 1.1690 1.1690 1.4405 1.4405 5.3974 5.3974 5.5907 5.5907 5.8736 5.8736 6.4897 6.4897 7.2831 7.2831 7.4980 7.4980 7.5983 7.5983 7.6720 7.6720 7.8769 7.8769 7.9183 7.9183 8.0142 8.0142 8.2940 8.2940 8.5255 8.5255 8.8171 8.8171 8.9323 8.9323 8.9732 8.9732 9.1103 9.1103 9.1877 9.1877 9.4324 9.4324 9.5192 9.5192 9.5834 9.5834 9.6408 9.6408 9.7030 9.7030 9.9076 9.9076 9.9891 9.9891 10.0591 10.0591 10.0846 10.0846 10.1327 10.1327 10.6656 10.6656 10.9560 10.9560 10.9940 10.9940 11.1505 11.1505 11.2246 11.2246 11.5320 11.5320 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 = 0.1667-0.0000-0.0000 ( 7587 PWs) bands (ev): -0.1382 -0.1382 1.3595 1.3595 1.5375 1.5375 1.7012 1.7012 5.2262 5.2262 5.6182 5.6182 6.2190 6.2190 6.6607 6.6607 7.0609 7.0609 7.1839 7.1839 7.2754 7.2754 7.4573 7.4573 7.6435 7.6435 7.7182 7.7182 7.8971 7.8971 8.2056 8.2056 8.6353 8.6353 8.6913 8.6913 8.9010 8.9010 8.9675 8.9675 9.1418 9.1418 9.1931 9.1931 9.4261 9.4261 9.4527 9.4527 9.5000 9.5000 9.5861 9.5861 9.7181 9.7181 9.7628 9.7628 9.8814 9.8814 10.0023 10.0023 10.0515 10.0515 10.3326 10.3326 10.6738 10.6738 10.9104 10.9104 11.0317 11.0317 11.1167 11.1167 11.6918 11.6918 11.7098 11.7098 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 0.1984 0.1984 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 = 0.1667-0.0000 0.1758 ( 7620 PWs) bands (ev): 0.1205 0.1205 0.7760 0.7760 1.7228 1.7228 1.7248 1.7248 5.5182 5.5182 6.1564 6.1564 6.2976 6.2976 6.3867 6.3867 6.6866 6.6866 7.1098 7.1098 7.2337 7.2337 7.2695 7.2695 7.5750 7.5750 7.7518 7.7518 8.1249 8.1249 8.1671 8.1671 8.6042 8.6042 8.7101 8.7101 8.7440 8.7440 8.8461 8.8461 9.0184 9.0184 9.1794 9.1794 9.3859 9.3859 9.4096 9.4096 9.6179 9.6179 9.6602 9.6602 9.7771 9.7771 9.8148 9.8148 10.0435 10.0435 10.0824 10.0824 10.1843 10.1843 10.3300 10.3300 10.4056 10.4056 10.6848 10.6848 10.9144 10.9144 11.0408 11.0408 11.4767 11.4767 11.5239 11.5239 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 0.9999 0.9999 0.2300 0.2300 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1995-0.0000 ( 7620 PWs) bands (ev): 0.2028 0.2028 1.0323 1.0323 1.4567 1.4567 1.6032 1.6032 5.3588 5.3588 5.4197 5.4197 5.9698 5.9698 6.9366 6.9366 7.2414 7.2414 7.3343 7.3343 7.4268 7.4268 7.4600 7.4600 7.6367 7.6367 7.7453 7.7453 7.7806 7.7806 8.0718 8.0718 8.7694 8.7694 8.8201 8.8201 8.9483 8.9483 8.9630 8.9630 9.0810 9.0810 9.1922 9.1922 9.3369 9.3369 9.4618 9.4618 9.4861 9.4861 9.5141 9.5141 9.6945 9.6945 9.8862 9.8862 10.0414 10.0414 10.0674 10.0674 10.1718 10.1718 10.2776 10.2776 10.4573 10.4573 10.7842 10.7842 10.9504 10.9504 11.0413 11.0413 11.5505 11.5505 11.5704 11.5704 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 0.9336 0.9336 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 = 0.1667 0.1995 0.1758 ( 7625 PWs) bands (ev): 0.4288 0.4288 0.9370 0.9370 1.2904 1.2904 1.5154 1.5154 5.5972 5.5972 5.7404 5.7404 5.9243 5.9243 6.4651 6.4651 7.1588 7.1588 7.2435 7.2435 7.4419 7.4419 7.5210 7.5210 7.6826 7.6826 7.8187 7.8187 7.9970 7.9970 8.0505 8.0505 8.6675 8.6675 8.7575 8.7575 8.8129 8.8129 8.9292 8.9292 9.0276 9.0276 9.1775 9.1775 9.2012 9.2012 9.3224 9.3224 9.5472 9.5472 9.6439 9.6439 9.8682 9.8682 9.9844 9.9844 10.0327 10.0327 10.0621 10.0621 10.2071 10.2071 10.2902 10.2902 10.5080 10.5080 10.8728 10.8728 10.9350 10.9350 11.0628 11.0628 11.5065 11.5065 11.6492 11.6492 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 0.9996 0.9996 0.8478 0.8478 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 = 0.3333-0.0000-0.0000 ( 7622 PWs) bands (ev): 0.5813 0.5813 1.6198 1.6198 1.6470 1.6470 1.6831 1.6831 5.3765 5.3765 5.9772 5.9772 6.3069 6.3069 6.4218 6.4218 6.4861 6.4861 6.7774 6.7774 7.4867 7.4867 7.6368 7.6368 7.6622 7.6622 7.7147 7.7147 7.7543 7.7543 7.8637 7.8637 8.5193 8.5193 8.7785 8.7785 8.8565 8.8565 8.9964 8.9964 9.0503 9.0503 9.1314 9.1314 9.2006 9.2006 9.4216 9.4216 9.4638 9.4638 9.4791 9.4791 9.4927 9.4927 9.6458 9.6458 9.8807 9.8807 9.9268 9.9268 9.9911 9.9911 10.1154 10.1154 10.3514 10.3514 10.7353 10.7353 11.0123 11.0123 11.1643 11.1643 11.6699 11.6699 11.9170 11.9170 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 0.0584 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1758 ( 7613 PWs) bands (ev): 0.7843 0.7843 1.2586 1.2586 1.7006 1.7006 1.7234 1.7234 5.4116 5.4116 5.8456 5.8456 6.2606 6.2606 6.6167 6.6167 6.8103 6.8103 6.9373 6.9373 7.1367 7.1367 7.3156 7.3156 7.6366 7.6366 7.7970 7.7970 7.8515 7.8515 8.0267 8.0267 8.5476 8.5476 8.6569 8.6569 8.6958 8.6958 8.9059 8.9059 8.9856 8.9856 9.0731 9.0731 9.3262 9.3262 9.4265 9.4265 9.5295 9.5295 9.5572 9.5572 9.7397 9.7397 9.8426 9.8426 9.9214 9.9214 9.9430 9.9430 10.0725 10.0725 10.1179 10.1179 10.3792 10.3792 10.4100 10.4100 10.6482 10.6482 10.8611 10.8611 11.5526 11.5526 11.6932 11.6932 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 0.0080 0.0080 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1995-0.0000 ( 7622 PWs) bands (ev): 0.8202 0.8202 1.3369 1.3369 1.6609 1.6609 1.6834 1.6834 5.6510 5.6510 5.7455 5.7455 5.8671 5.8671 6.2295 6.2295 6.6345 6.6345 7.2528 7.2528 7.6048 7.6048 7.6478 7.6478 7.6560 7.6560 7.7126 7.7126 7.7603 7.7603 7.7747 7.7747 8.7567 8.7567 8.8008 8.8008 8.8496 8.8496 8.9312 8.9312 9.0941 9.0941 9.1105 9.1105 9.2327 9.2327 9.2752 9.2752 9.3776 9.3776 9.4142 9.4142 9.5987 9.5987 9.6337 9.6337 9.9418 9.9418 10.0165 10.0165 10.0637 10.0637 10.1219 10.1219 10.3587 10.3587 10.6120 10.6120 10.7377 10.7377 10.9208 10.9208 11.5238 11.5238 11.6333 11.6333 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 0.0351 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1995 0.1758 ( 7612 PWs) bands (ev): 0.9856 0.9856 1.3071 1.3071 1.5374 1.5374 1.6400 1.6400 5.5413 5.5413 5.7077 5.7077 5.8790 5.8790 6.2303 6.2303 6.8137 6.8137 7.1332 7.1332 7.4538 7.4538 7.5063 7.5063 7.6753 7.6753 7.7757 7.7757 7.8833 7.8833 8.0125 8.0125 8.6476 8.6476 8.7735 8.7735 8.9028 8.9028 8.9194 8.9194 8.9466 8.9466 9.1328 9.1328 9.2410 9.2410 9.2883 9.2883 9.4556 9.4556 9.5052 9.5052 9.6666 9.6666 9.7250 9.7250 10.0125 10.0125 10.0534 10.0534 10.0898 10.0898 10.2257 10.2257 10.3555 10.3555 10.6748 10.6748 10.7242 10.7242 10.9283 10.9283 11.4228 11.4228 11.5750 11.5750 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 0.9984 0.9984 0.0439 0.0439 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 ( 7580 PWs) bands (ev): 1.4057 1.4057 1.4057 1.4057 1.6656 1.6656 1.6656 1.6656 5.6939 5.6939 5.6939 5.6939 5.7655 5.7655 5.7655 5.7655 6.9749 6.9749 6.9749 6.9749 7.5380 7.5380 7.5380 7.5380 7.7544 7.7544 7.7544 7.7544 7.9569 7.9569 7.9569 7.9569 8.6433 8.6433 8.6433 8.6433 8.8472 8.8472 8.8472 8.8472 9.2405 9.2405 9.2405 9.2405 9.2807 9.2807 9.2807 9.2807 9.4055 9.4055 9.4055 9.4055 9.4895 9.4895 9.4895 9.4895 9.8838 9.8838 9.8838 9.8838 10.0653 10.0653 10.0653 10.0653 10.1786 10.1786 10.1786 10.1786 10.9634 10.9634 10.9634 10.9634 12.0695 12.0696 12.0697 12.0699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1758 ( 7634 PWs) bands (ev): 1.4792 1.4792 1.4802 1.4802 1.6124 1.6124 1.6141 1.6141 5.0598 5.0598 5.0602 5.0602 6.4570 6.4570 6.4828 6.4828 7.1094 7.1094 7.1416 7.1416 7.4449 7.4449 7.4669 7.4669 7.6451 7.6451 7.6470 7.6470 8.0593 8.0593 8.1055 8.1055 8.5805 8.5805 8.5871 8.5871 8.7607 8.7607 8.7704 8.7704 9.1101 9.1101 9.1172 9.1172 9.3117 9.3117 9.3163 9.3163 9.5832 9.5832 9.5998 9.5998 9.6670 9.6670 9.6788 9.6788 9.8545 9.8545 9.8566 9.8566 10.0060 10.0060 10.0111 10.0111 10.1630 10.1630 10.2055 10.2055 10.5881 10.5881 10.6216 10.6216 11.6652 11.6652 11.6689 11.6689 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1995 0.0000 ( 7624 PWs) bands (ev): 1.4788 1.4788 1.4788 1.4788 1.6078 1.6078 1.6078 1.6078 5.6763 5.6763 5.6763 5.6763 5.7586 5.7586 5.7586 5.7586 7.2405 7.2405 7.2405 7.2405 7.3565 7.3565 7.3565 7.3565 7.6818 7.6818 7.6818 7.6818 7.8726 7.8726 7.8726 7.8726 8.8065 8.8065 8.8065 8.8065 8.8586 8.8586 8.8586 8.8586 9.2168 9.2168 9.2168 9.2168 9.2805 9.2805 9.2805 9.2805 9.3465 9.3465 9.3465 9.3465 9.3643 9.3643 9.3643 9.3643 9.8994 9.8994 9.8994 9.8994 9.9880 9.9880 9.9880 9.9880 10.3261 10.3261 10.3261 10.3261 10.6877 10.6877 10.6877 10.6877 11.7592 11.7592 11.7592 11.7593 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 0.2842 0.2842 0.2842 0.2842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1995 0.1758 ( 7604 PWs) bands (ev): 1.5228 1.5228 1.5233 1.5233 1.5893 1.5893 1.5905 1.5905 5.2755 5.2755 5.2759 5.2759 5.9231 5.9231 5.9320 5.9320 7.2783 7.2783 7.3064 7.3064 7.5644 7.5644 7.5736 7.5736 7.6508 7.6508 7.6601 7.6601 7.9058 7.9058 7.9300 7.9300 8.7629 8.7629 8.7785 8.7785 8.9021 8.9021 8.9027 8.9027 9.1212 9.1212 9.1234 9.1234 9.2105 9.2105 9.2208 9.2208 9.5010 9.5010 9.5142 9.5142 9.5700 9.5700 9.5753 9.5753 9.8820 9.8820 9.8858 9.8858 9.9465 9.9465 9.9480 9.9480 10.4418 10.4418 10.4587 10.4587 10.6498 10.6498 10.6715 10.6715 11.5030 11.5030 11.5085 11.5085 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3136 ev ! total energy = -331.71182536 Ry Harris-Foulkes estimate = -331.71182537 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -5.66924229 Ry hartree contribution = 64.25418974 Ry xc contribution = -176.33873195 Ry ewald contribution = -213.95752072 Ry smearing contrib. (-TS) = -0.00052014 Ry convergence has been achieved in 13 iterations Writing output data file ZrFeGe.save init_run : 3.07s CPU 3.27s WALL ( 1 calls) electrons : 69.01s CPU 69.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.49s CPU 2.60s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 61.12s CPU 61.82s WALL ( 14 calls) sum_band : 6.85s CPU 6.91s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.05s WALL ( 14 calls) newd : 0.94s CPU 0.96s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.26s WALL ( 464 calls) cegterg : 58.31s CPU 58.86s WALL ( 224 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.14s WALL ( 224 calls) addusdens : 0.52s CPU 0.51s WALL ( 14 calls) Called by *egterg: h_psi : 31.91s CPU 32.36s WALL ( 1106 calls) s_psi : 8.36s CPU 8.40s WALL ( 1106 calls) g_psi : 0.11s CPU 0.10s WALL ( 866 calls) cdiaghg : 12.14s CPU 12.37s WALL ( 1074 calls) cegterg:over : 2.70s CPU 2.67s WALL ( 866 calls) cegterg:upda : 2.28s CPU 2.23s WALL ( 866 calls) cegterg:last : 1.11s CPU 1.10s WALL ( 274 calls) cdiaghg:chol : 0.66s CPU 0.74s WALL ( 1074 calls) cdiaghg:inve : 0.54s CPU 0.50s WALL ( 1074 calls) cdiaghg:para : 0.86s CPU 0.91s WALL ( 2148 calls) Called by h_psi: h_psi:vloc : 24.69s CPU 25.03s WALL ( 1106 calls) h_psi:vnl : 7.11s CPU 7.21s WALL ( 1106 calls) add_vuspsi : 3.73s CPU 3.79s WALL ( 1106 calls) General routines calbec : 4.36s CPU 4.42s WALL ( 1330 calls) fft : 0.10s CPU 0.11s WALL ( 428 calls) ffts : 0.02s CPU 0.03s WALL ( 112 calls) fftw : 26.94s CPU 27.15s WALL ( 261612 calls) interpolate : 0.04s CPU 0.06s WALL ( 112 calls) Parallel routines fft_scatter : 9.94s CPU 10.07s WALL ( 262152 calls) PWSCF : 1m14.84s CPU 1m16.93s WALL This run was terminated on: 18: 9:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=