Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:52:47 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 49 31 8 3275 1625 236 Max 50 32 9 3282 1654 247 Sum 3569 2241 621 236107 118335 17309 bravais-lattice index = 14 lattice parameter (alat) = 11.8864 a.u. unit-cell volume = 2475.0133 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.886376 celldm(2)= 1.000000 celldm(3)= 1.473768 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.473768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.678533 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Hf 12.00 178.49000 Hf( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 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 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7368839 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7368839 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7368839 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7368839 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7368839 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7368839 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7368839 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7368839 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2261776), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2261776), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2261776), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2261776), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2261776), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2261776), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 236107 G-vectors FFT dimensions: ( 72, 72, 100) Smooth grid: 118335 G-vectors FFT dimensions: ( 54, 54, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 452, 172) NL pseudopotentials 1.28 Mb ( 226, 372) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3277) G-vector shells 0.01 Mb ( 1623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.75 Mb ( 452, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 1.95 Mb ( 372, 2, 172) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 143.92105, renormalised to 144.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 76.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 18.6 secs total energy = -1071.30836797 Ry Harris-Foulkes estimate = -1073.34716465 Ry estimated scf accuracy < 2.68907691 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 4.2 total cpu time spent up to now is 32.7 secs total energy = -1071.67140482 Ry Harris-Foulkes estimate = -1073.69273005 Ry estimated scf accuracy < 4.50169090 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 3.0 total cpu time spent up to now is 44.5 secs total energy = -1072.62346515 Ry Harris-Foulkes estimate = -1072.64252898 Ry estimated scf accuracy < 0.04660690 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 3.24E-05, avg # of iterations = 8.6 total cpu time spent up to now is 62.6 secs total energy = -1072.63281214 Ry Harris-Foulkes estimate = -1072.63358631 Ry estimated scf accuracy < 0.00280556 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 7.2 total cpu time spent up to now is 79.1 secs total energy = -1072.63328747 Ry Harris-Foulkes estimate = -1072.63337012 Ry estimated scf accuracy < 0.00014788 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.0 total cpu time spent up to now is 90.0 secs total energy = -1072.63332077 Ry Harris-Foulkes estimate = -1072.63331944 Ry estimated scf accuracy < 0.00000422 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 2.3 total cpu time spent up to now is 101.0 secs total energy = -1072.63332133 Ry Harris-Foulkes estimate = -1072.63332143 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 3.0 total cpu time spent up to now is 112.9 secs total energy = -1072.63332142 Ry Harris-Foulkes estimate = -1072.63332143 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-11, avg # of iterations = 2.1 total cpu time spent up to now is 123.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14791 PWs) bands (ev): -58.7443 -58.7443 -58.7443 -58.7443 -33.2251 -33.2251 -33.2251 -33.2251 -26.5530 -26.5530 -26.5505 -26.5505 -26.5461 -26.5461 -26.5426 -26.5426 -25.9885 -25.9885 -25.9883 -25.9883 -25.9829 -25.9829 -25.9810 -25.9810 -20.2697 -20.2697 -20.2637 -20.2637 -20.1307 -20.1307 -20.1122 -20.1122 -20.0956 -20.0956 -20.0865 -20.0865 -19.7266 -19.7266 -19.7240 -19.7240 -19.1967 -19.1967 -19.1947 -19.1947 -19.1369 -19.1369 -19.1336 -19.1336 -10.2457 -10.2457 -10.2273 -10.2273 -10.1974 -10.1974 -10.1962 -10.1962 -10.0091 -10.0091 -9.9870 -9.9870 -9.9483 -9.9483 -9.9420 -9.9420 -9.9272 -9.9272 -9.9087 -9.9087 -9.9035 -9.9035 -9.9027 -9.9027 -2.7961 -2.7961 -2.7936 -2.7936 -2.7167 -2.7167 -2.6931 -2.6931 -2.6542 -2.6542 -2.5353 -2.5353 -2.4357 -2.4357 -2.4136 -2.4136 -2.3800 -2.3800 -2.3726 -2.3726 -2.3369 -2.3369 -2.3127 -2.3127 -1.7484 -1.7484 -1.7059 -1.7059 -1.5403 -1.5403 -1.4807 -1.4807 -1.4799 -1.4799 -1.4040 -1.4040 -1.2657 -1.2657 -1.2611 -1.2611 -1.1673 -1.1673 -1.1358 -1.1358 -1.1321 -1.1321 -1.0712 -1.0712 -1.0497 -1.0497 -0.9915 -0.9915 -0.9171 -0.9171 -0.8772 -0.8772 -0.8461 -0.8461 -0.8383 -0.8383 -0.8234 -0.8234 -0.8205 -0.8205 -0.7279 -0.7279 -0.7057 -0.7057 -0.6792 -0.6792 -0.6722 -0.6722 6.1714 6.1714 7.4850 7.4850 7.5706 7.5706 7.6090 7.6090 7.6117 7.6117 7.9058 7.9058 7.9262 7.9262 7.9699 7.9699 8.6256 8.6256 9.3514 9.3514 9.4690 9.4690 9.4749 9.4749 9.8287 9.8287 9.8791 9.8791 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2262 ( 14748 PWs) bands (ev): -58.7443 -58.7443 -58.7443 -58.7443 -33.2251 -33.2251 -33.2250 -33.2250 -26.5524 -26.5524 -26.5511 -26.5511 -26.5452 -26.5452 -26.5435 -26.5435 -25.9884 -25.9884 -25.9883 -25.9883 -25.9824 -25.9824 -25.9813 -25.9813 -20.2681 -20.2681 -20.2651 -20.2651 -20.1262 -20.1262 -20.1169 -20.1169 -20.0933 -20.0933 -20.0888 -20.0888 -19.7259 -19.7259 -19.7246 -19.7246 -19.1962 -19.1962 -19.1952 -19.1952 -19.1361 -19.1361 -19.1345 -19.1345 -10.2411 -10.2411 -10.2318 -10.2318 -10.1970 -10.1970 -10.1963 -10.1963 -10.0034 -10.0034 -9.9922 -9.9922 -9.9469 -9.9469 -9.9438 -9.9438 -9.9212 -9.9212 -9.9093 -9.9093 -9.9077 -9.9077 -9.9046 -9.9046 -2.7750 -2.7750 -2.7584 -2.7584 -2.7352 -2.7352 -2.6889 -2.6889 -2.6555 -2.6555 -2.5773 -2.5773 -2.4219 -2.4219 -2.4003 -2.4003 -2.3905 -2.3905 -2.3785 -2.3785 -2.3452 -2.3452 -2.3282 -2.3282 -1.7346 -1.7346 -1.7118 -1.7118 -1.5141 -1.5141 -1.4860 -1.4860 -1.4596 -1.4596 -1.4216 -1.4216 -1.2303 -1.2303 -1.2283 -1.2283 -1.1640 -1.1640 -1.1553 -1.1553 -1.1373 -1.1373 -1.0781 -1.0781 -1.0766 -1.0766 -1.0270 -1.0270 -0.9195 -0.9195 -0.9011 -0.9011 -0.8469 -0.8469 -0.8344 -0.8344 -0.8050 -0.8050 -0.7728 -0.7728 -0.7370 -0.7370 -0.7081 -0.7081 -0.7068 -0.7068 -0.6815 -0.6815 6.4671 6.4671 7.2253 7.2253 7.5143 7.5143 7.5776 7.5776 7.5831 7.5831 7.6028 7.6028 7.9157 7.9157 7.9471 7.9471 9.1442 9.1442 9.3883 9.3883 9.4482 9.4482 9.6343 9.6343 9.7129 9.7129 9.9632 9.9633 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 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6.5452 7.5097 7.5097 7.5844 7.5844 7.6013 7.6013 7.6148 7.6148 7.9195 7.9195 7.9660 7.9660 8.2168 8.2168 8.7066 8.7066 8.9268 8.9268 9.4761 9.4761 9.5937 9.5937 9.7077 9.7077 9.8921 9.8922 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2262 ( 14782 PWs) bands (ev): -58.7443 -58.7443 -58.7443 -58.7443 -33.2251 -33.2251 -33.2251 -33.2251 -26.5517 -26.5517 -26.5500 -26.5500 -26.5466 -26.5466 -26.5445 -26.5445 -25.9881 -25.9881 -25.9880 -25.9880 -25.9824 -25.9824 -25.9817 -25.9817 -20.2644 -20.2644 -20.2621 -20.2621 -20.1214 -20.1214 -20.1147 -20.1147 -20.0900 -20.0900 -20.0869 -20.0869 -19.7306 -19.7306 -19.7272 -19.7272 -19.2002 -19.2002 -19.1975 -19.1975 -19.1410 -19.1410 -19.1397 -19.1397 -10.2316 -10.2316 -10.2243 -10.2243 -10.2001 -10.2001 -10.1994 -10.1994 -9.9916 -9.9916 -9.9821 -9.9821 -9.9513 -9.9513 -9.9477 -9.9477 -9.9180 -9.9180 -9.9092 -9.9092 -9.9072 -9.9072 -9.9055 -9.9055 -2.7518 -2.7518 -2.7275 -2.7275 -2.7208 -2.7208 -2.6877 -2.6877 -2.6383 -2.6383 -2.5875 -2.5875 -2.4376 -2.4376 -2.4146 -2.4146 -2.4070 -2.4070 -2.3838 -2.3838 -2.3427 -2.3427 -2.3165 -2.3165 -1.7535 -1.7535 -1.7061 -1.7061 -1.5299 -1.5299 -1.4962 -1.4962 -1.4454 -1.4454 -1.4294 -1.4294 -1.2466 -1.2466 -1.2229 -1.2229 -1.2008 -1.2008 -1.1657 -1.1657 -1.1336 -1.1336 -1.1150 -1.1150 -1.0733 -1.0733 -1.0516 -1.0516 -0.9710 -0.9710 -0.9442 -0.9442 -0.8635 -0.8635 -0.8511 -0.8511 -0.8006 -0.8006 -0.7723 -0.7723 -0.7499 -0.7499 -0.7233 -0.7233 -0.6549 -0.6549 -0.6401 -0.6401 6.8169 6.8169 7.5033 7.5033 7.5409 7.5409 7.5744 7.5744 7.6017 7.6017 7.6165 7.6165 7.9224 7.9224 7.9561 7.9561 8.8870 8.8870 9.2593 9.2593 9.4771 9.4771 9.5656 9.5656 9.6656 9.6656 9.9844 9.9845 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 14774 PWs) bands (ev): -58.7443 -58.7443 -58.7443 -58.7443 -33.2251 -33.2251 -33.2251 -33.2251 -26.5508 -26.5508 -26.5508 -26.5508 -26.5459 -26.5459 -26.5459 -26.5459 -25.9876 -25.9876 -25.9876 -25.9876 -25.9822 -25.9822 -25.9822 -25.9822 -20.2602 -20.2602 -20.2602 -20.2602 -20.1154 -20.1154 -20.1154 -20.1154 -20.0844 -20.0844 -20.0844 -20.0844 -19.7327 -19.7327 -19.7327 -19.7327 -19.2023 -19.2023 -19.2023 -19.2023 -19.1452 -19.1452 -19.1452 -19.1452 -10.2149 -10.2149 -10.2149 -10.2149 -10.2076 -10.2076 -10.2076 -10.2076 -9.9707 -9.9707 -9.9707 -9.9707 -9.9591 -9.9591 -9.9591 -9.9591 -9.9122 -9.9122 -9.9122 -9.9122 -9.9057 -9.9057 -9.9057 -9.9057 -2.7283 -2.7283 -2.7283 -2.7283 -2.6966 -2.6966 -2.6966 -2.6966 -2.6093 -2.6093 -2.6093 -2.6093 -2.4729 -2.4729 -2.4729 -2.4729 -2.3917 -2.3917 -2.3917 -2.3917 -2.2758 -2.2758 -2.2758 -2.2758 -1.7347 -1.7347 -1.7347 -1.7347 -1.5123 -1.5123 -1.5123 -1.5123 -1.4708 -1.4708 -1.4708 -1.4708 -1.2349 -1.2349 -1.2349 -1.2349 -1.2039 -1.2039 -1.2039 -1.2039 -1.1675 -1.1675 -1.1675 -1.1675 -1.0663 -1.0663 -1.0663 -1.0663 -0.9994 -0.9994 -0.9994 -0.9994 -0.8572 -0.8572 -0.8572 -0.8572 -0.7705 -0.7705 -0.7705 -0.7705 -0.7444 -0.7444 -0.7444 -0.7444 -0.6205 -0.6205 -0.6205 -0.6205 7.5056 7.5056 7.5056 7.5056 7.5648 7.5648 7.5648 7.5648 7.6151 7.6151 7.6151 7.6151 7.9479 7.9479 7.9479 7.9479 8.9644 8.9644 8.9644 8.9644 9.3186 9.3186 9.3186 9.3186 9.7926 9.7926 9.7926 9.7926 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2262 ( 14778 PWs) bands (ev): -58.7443 -58.7443 -58.7443 -58.7443 -33.2251 -33.2251 -33.2251 -33.2251 -26.5499 -26.5499 -26.5497 -26.5497 -26.5469 -26.5469 -26.5469 -26.5469 -25.9877 -25.9877 -25.9877 -25.9877 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-0.6195 -0.6195 -0.6121 -0.6121 7.5401 7.5401 7.5421 7.5421 7.5847 7.5847 7.6231 7.6231 7.7237 7.7237 7.7463 7.7463 7.9354 7.9354 7.9660 7.9660 8.3508 8.3508 8.3546 8.3546 9.8524 9.8524 9.8538 9.8538 9.8951 9.8951 9.9115 9.9115 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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 0.0000 k = 0.2500 0.2500 0.2262 ( 14784 PWs) bands (ev): -58.7443 -58.7443 -58.7443 -58.7443 -33.2251 -33.2251 -33.2251 -33.2251 -26.5514 -26.5514 -26.5493 -26.5493 -26.5476 -26.5476 -26.5452 -26.5452 -25.9877 -25.9877 -25.9876 -25.9876 -25.9825 -25.9825 -25.9819 -25.9819 -20.2610 -20.2610 -20.2592 -20.2592 -20.1157 -20.1157 -20.1106 -20.1106 -20.0882 -20.0882 -20.0859 -20.0859 -19.7341 -19.7341 -19.7306 -19.7306 -19.2029 -19.2029 -19.1994 -19.1994 -19.1467 -19.1467 -19.1459 -19.1459 -10.2247 -10.2247 -10.2186 -10.2186 -10.2023 -10.2023 -10.2009 -10.2009 -9.9822 -9.9822 -9.9741 -9.9741 -9.9538 -9.9538 -9.9501 -9.9501 -9.9145 -9.9145 -9.9082 -9.9082 -9.9061 -9.9061 -9.9048 -9.9048 -2.7363 -2.7363 -2.7270 -2.7270 -2.6952 -2.6952 -2.6839 -2.6839 -2.6128 -2.6128 -2.5793 -2.5793 -2.4729 -2.4729 -2.4463 -2.4463 -2.4072 -2.4072 -2.3923 -2.3923 -2.3303 -2.3303 -2.3095 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-0.7916 -0.7341 -0.7341 -0.7341 -0.7341 -0.5853 -0.5853 -0.5853 -0.5853 7.5671 7.5671 7.5671 7.5671 7.6205 7.6205 7.6205 7.6205 7.7984 7.7984 7.7984 7.7984 7.9635 7.9635 7.9635 7.9635 9.1663 9.1663 9.1663 9.1663 9.1840 9.1840 9.1840 9.1840 9.4937 9.4937 9.4937 9.4937 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-0.9384 -0.9384 -0.9384 -0.7817 -0.7817 -0.7817 -0.7817 -0.7402 -0.7402 -0.7402 -0.7402 -0.5584 -0.5584 -0.5584 -0.5584 7.5785 7.5785 7.5785 7.5785 7.6313 7.6313 7.6313 7.6313 7.9721 7.9721 7.9721 7.9721 8.6000 8.6000 8.6000 8.6000 8.7171 8.7171 8.7171 8.7171 9.0704 9.0704 9.0704 9.0704 9.1521 9.1521 9.1521 9.1521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.4138 ev ! total energy = -1072.63332142 Ry Harris-Foulkes estimate = -1072.63332143 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -677.79729165 Ry hartree contribution = 395.48248841 Ry xc contribution = -243.94645179 Ry ewald contribution = -546.37206638 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2HfF6.save init_run : 4.20s CPU 4.33s WALL ( 1 calls) electrons : 115.64s CPU 116.69s WALL ( 1 calls) Called by init_run: wfcinit : 3.66s CPU 3.70s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 101.16s CPU 102.01s WALL ( 9 calls) sum_band : 13.08s CPU 13.23s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 1.30s CPU 1.35s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 228 calls) cegterg : 99.14s CPU 99.93s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.03s WALL ( 108 calls) addusdens : 0.86s CPU 0.88s WALL ( 9 calls) Called by *egterg: h_psi : 58.53s CPU 59.17s WALL ( 580 calls) s_psi : 5.54s CPU 5.58s WALL ( 580 calls) g_psi : 0.10s CPU 0.08s WALL ( 460 calls) cdiaghg : 26.62s CPU 26.68s WALL ( 568 calls) cegterg:over : 4.42s CPU 4.47s WALL ( 460 calls) cegterg:upda : 3.34s CPU 3.41s WALL ( 460 calls) cegterg:last : 1.25s CPU 1.27s WALL ( 108 calls) cdiaghg:chol : 1.38s CPU 1.39s WALL ( 568 calls) cdiaghg:inve : 1.05s CPU 1.06s WALL ( 568 calls) cdiaghg:para : 2.25s CPU 2.16s WALL ( 1136 calls) Called by h_psi: h_psi:vloc : 48.75s CPU 49.35s WALL ( 580 calls) h_psi:vnl : 9.64s CPU 9.70s WALL ( 580 calls) add_vuspsi : 4.92s CPU 4.91s WALL ( 580 calls) General routines calbec : 6.44s CPU 6.50s WALL ( 688 calls) fft : 0.24s CPU 0.22s WALL ( 294 calls) ffts : 0.02s CPU 0.04s WALL ( 76 calls) fftw : 55.17s CPU 55.91s WALL ( 241304 calls) interpolate : 0.09s CPU 0.10s WALL ( 76 calls) Parallel routines fft_scatter : 30.41s CPU 31.21s WALL ( 241674 calls) PWSCF : 2m 7.51s CPU 2m10.60s WALL This run was terminated on: 16:54:58 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=