Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 2 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 51 35 9 3521 2007 279 Max 52 36 10 3526 2038 288 Sum 3705 2561 673 253639 145677 20309 bravais-lattice index = 14 lattice parameter (alat) = 12.9087 a.u. unit-cell volume = 3239.9495 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 278.0000 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)= 12.908718 celldm(2)= 1.000000 celldm(3)= 1.506222 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 1.506222 ) 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 0.663913 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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 PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Nb 13.00 92.90640 Nb( 1.00) K 9.00 39.09830 K( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( 0.7531108 ) 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 ) ( 0.7531108 ) 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 ) ( 0.7531108 ) 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 ) ( 0.7531108 ) 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 ) ( -0.7531108 ) 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 ) ( -0.7531108 ) 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 ) ( -0.7531108 ) 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 ) ( -0.7531108 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2213043), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2213043), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2213043), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 253639 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 145677 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 518, 176) NL pseudopotentials 2.42 Mb ( 259, 612) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3523) G-vector shells 0.01 Mb ( 1696) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.56 Mb ( 518, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 3.29 Mb ( 612, 2, 176) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 145.92194, renormalised to 146.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 20.5 secs per-process dynamical memory: 83.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 6.7 total cpu time spent up to now is 36.8 secs total energy = -888.35412514 Ry Harris-Foulkes estimate = -888.72169177 Ry estimated scf accuracy < 0.54362611 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 5.8 total cpu time spent up to now is 46.9 secs total energy = -888.22448484 Ry Harris-Foulkes estimate = -888.77856977 Ry estimated scf accuracy < 1.31918396 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 3.0 total cpu time spent up to now is 54.6 secs total energy = -888.53878196 Ry Harris-Foulkes estimate = -888.61761483 Ry estimated scf accuracy < 0.24398084 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs total energy = -888.56631487 Ry Harris-Foulkes estimate = -888.56826117 Ry estimated scf accuracy < 0.00689395 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.72E-06, avg # of iterations = 14.2 total cpu time spent up to now is 76.5 secs total energy = -888.56844318 Ry Harris-Foulkes estimate = -888.56865494 Ry estimated scf accuracy < 0.00064486 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 4.5 total cpu time spent up to now is 84.3 secs total energy = -888.56849050 Ry Harris-Foulkes estimate = -888.56851106 Ry estimated scf accuracy < 0.00005470 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 3.0 total cpu time spent up to now is 92.1 secs total energy = -888.56850241 Ry Harris-Foulkes estimate = -888.56850539 Ry estimated scf accuracy < 0.00000689 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 99.6 secs total energy = -888.56850399 Ry Harris-Foulkes estimate = -888.56850403 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 108.3 secs total energy = -888.56850402 Ry Harris-Foulkes estimate = -888.56850405 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-11, avg # of iterations = 2.8 total cpu time spent up to now is 115.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18259 PWs) bands (ev): -51.4770 -51.4770 -51.4769 -51.4769 -29.0287 -29.0287 -29.0287 -29.0287 -26.9566 -26.9566 -26.9566 -26.9566 -26.8999 -26.8999 -26.8998 -26.8998 -25.2145 -25.2145 -25.2138 -25.2138 -25.2124 -25.2124 -25.2119 -25.2119 -11.1507 -11.1507 -11.0681 -11.0681 -10.6287 -10.6287 -10.5251 -10.5251 -10.4995 -10.4995 -10.4914 -10.4914 -10.4862 -10.4862 -10.4582 -10.4582 -10.4523 -10.4523 -10.4473 -10.4473 -10.4195 -10.4195 -10.4139 -10.4139 -8.8947 -8.8947 -8.8771 -8.8771 -8.8661 -8.8661 -8.8586 -8.8586 -8.6506 -8.6506 -8.6239 -8.6239 -8.6206 -8.6206 -8.6163 -8.6163 -8.6051 -8.6051 -8.5893 -8.5893 -8.5889 -8.5889 -8.5584 -8.5584 -0.9136 -0.9136 -0.6826 -0.6826 -0.4603 -0.4603 -0.3301 -0.3301 -0.0952 -0.0952 -0.0725 -0.0725 -0.0632 -0.0632 0.1123 0.1123 0.1520 0.1520 0.1578 0.1578 0.2429 0.2429 0.3195 0.3195 0.3389 0.3389 0.3515 0.3515 0.3550 0.3550 0.5486 0.5486 0.5577 0.5577 0.7637 0.7637 1.1929 1.1929 1.3319 1.3319 1.3751 1.3751 1.4831 1.4831 1.6870 1.6870 1.7024 1.7024 1.7381 1.7381 1.7488 1.7488 1.7870 1.7870 2.1331 2.1331 2.1416 2.1416 2.2333 2.2333 2.2773 2.2773 2.3147 2.3147 2.3368 2.3368 2.3547 2.3547 2.4244 2.4244 2.4528 2.4528 5.2474 5.2474 5.2736 5.2736 5.3052 5.3052 5.3736 5.3736 5.6751 5.6751 5.7575 5.7575 7.6334 7.6334 8.2129 8.2129 8.4644 8.4644 8.5980 8.5980 8.6031 8.6031 9.2774 9.2774 9.6353 9.6353 9.9347 9.9347 10.1919 10.1919 10.4487 10.4583 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 0.9998 0.9998 0.9989 0.9989 0.9887 0.9887 0.3642 0.3642 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 0.2213 ( 18175 PWs) bands (ev): -51.4768 -51.4768 -51.4767 -51.4767 -29.0287 -29.0287 -29.0287 -29.0287 -26.9566 -26.9566 -26.9566 -26.9566 -26.8998 -26.8998 -26.8998 -26.8998 -25.2144 -25.2144 -25.2140 -25.2140 -25.2123 -25.2123 -25.2120 -25.2120 -11.1308 -11.1308 -11.0894 -11.0894 -10.6056 -10.6056 -10.5418 -10.5418 -10.5187 -10.5187 -10.5059 -10.5059 -10.4746 -10.4746 -10.4542 -10.4542 -10.4474 -10.4474 -10.4337 -10.4337 -10.4252 -10.4252 -10.4160 -10.4160 -8.8863 -8.8863 -8.8720 -8.8720 -8.8709 -8.8709 -8.8616 -8.8616 -8.6381 -8.6381 -8.6192 -8.6192 -8.6186 -8.6186 -8.6158 -8.6158 -8.6034 -8.6034 -8.5947 -8.5947 -8.5934 -8.5934 -8.5723 -8.5723 -0.8096 -0.8096 -0.6703 -0.6703 -0.4280 -0.4280 -0.3628 -0.3628 -0.2209 -0.2209 -0.1518 -0.1518 -0.0148 -0.0148 0.0124 0.0124 0.1505 0.1505 0.1554 0.1554 0.1744 0.1744 0.2099 0.2099 0.3935 0.3935 0.4061 0.4061 0.4978 0.4978 0.5009 0.5009 0.5126 0.5126 0.7178 0.7178 1.4040 1.4040 1.4745 1.4745 1.4910 1.4910 1.5402 1.5402 1.6280 1.6280 1.6386 1.6386 1.6958 1.6958 1.9045 1.9045 1.9305 1.9305 1.9517 1.9517 2.1568 2.1568 2.1984 2.1984 2.2483 2.2483 2.2649 2.2649 2.2744 2.2744 2.3337 2.3337 2.3470 2.3470 2.3760 2.3760 5.3054 5.3054 5.3102 5.3102 5.3608 5.3608 5.4495 5.4495 5.5740 5.5740 5.6553 5.6553 7.8173 7.8173 8.2258 8.2258 8.5686 8.5686 8.5987 8.5987 8.6007 8.6007 9.3812 9.3812 9.5167 9.5167 9.8007 9.8007 10.3256 10.3256 10.4996 10.4996 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 0.9885 0.9885 0.9837 0.9837 0.5948 0.5948 0.0022 0.0022 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 0.3333-0.0000 ( 18162 PWs) bands (ev): -51.4768 -51.4768 -51.4767 -51.4767 -29.0287 -29.0287 -29.0287 -29.0287 -26.9566 -26.9566 -26.9566 -26.9566 -26.8998 -26.8998 -26.8998 -26.8998 -25.2140 -25.2140 -25.2133 -25.2133 -25.2129 -25.2129 -25.2123 -25.2123 -11.0847 -11.0847 -11.0221 -11.0221 -10.6900 -10.6900 -10.5998 -10.5998 -10.5628 -10.5628 -10.5468 -10.5468 -10.4759 -10.4759 -10.4725 -10.4725 -10.4533 -10.4533 -10.4527 -10.4527 -10.3866 -10.3866 -10.3700 -10.3700 -8.8733 -8.8733 -8.8684 -8.8684 -8.8633 -8.8633 -8.8553 -8.8553 -8.6284 -8.6284 -8.6180 -8.6180 -8.6154 -8.6154 -8.6109 -8.6109 -8.5850 -8.5850 -8.5825 -8.5825 -8.5824 -8.5824 -8.5620 -8.5620 -0.6976 -0.6976 -0.5284 -0.5284 -0.2730 -0.2730 -0.2386 -0.2386 -0.2210 -0.2210 -0.1589 -0.1589 -0.0990 -0.0990 -0.0263 -0.0263 0.0135 0.0135 0.0779 0.0779 0.0859 0.0859 0.2313 0.2313 0.3668 0.3668 0.4050 0.4050 0.4800 0.4800 0.6306 0.6306 0.7703 0.7703 0.8354 0.8354 1.3787 1.3787 1.3977 1.3977 1.4681 1.4681 1.5095 1.5095 1.5501 1.5501 1.5614 1.5614 1.5965 1.5965 1.7230 1.7230 1.7943 1.7943 1.9092 1.9092 2.0071 2.0071 2.0466 2.0466 2.1833 2.1833 2.2175 2.2175 2.2445 2.2445 2.2819 2.2819 2.2902 2.2902 2.3450 2.3450 5.3418 5.3418 5.4095 5.4095 5.4607 5.4607 5.5186 5.5186 5.5608 5.5608 5.6604 5.6604 7.8991 7.8991 8.2873 8.2873 8.3856 8.3856 8.3996 8.3996 8.9531 8.9531 9.7875 9.7875 10.0860 10.0860 10.2874 10.2874 10.3407 10.3407 10.6795 10.6795 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 0.8554 0.8554 0.0393 0.0393 0.0009 0.0009 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 0.3333 0.2213 ( 18205 PWs) bands (ev): -51.4768 -51.4768 -51.4768 -51.4768 -29.0287 -29.0287 -29.0287 -29.0287 -26.9566 -26.9566 -26.9566 -26.9566 -26.8998 -26.8998 -26.8998 -26.8998 -25.2138 -25.2138 -25.2135 -25.2135 -25.2128 -25.2128 -25.2125 -25.2125 -11.0684 -11.0684 -11.0368 -11.0368 -10.6567 -10.6567 -10.5942 -10.5942 -10.5705 -10.5705 -10.5675 -10.5675 -10.5316 -10.5316 -10.5164 -10.5164 -10.4199 -10.4199 -10.4104 -10.4104 -10.3789 -10.3789 -10.3671 -10.3671 -8.8709 -8.8709 -8.8668 -8.8668 -8.8617 -8.8617 -8.8563 -8.8563 -8.6227 -8.6227 -8.6176 -8.6176 -8.6088 -8.6088 -8.6060 -8.6060 -8.5905 -8.5905 -8.5866 -8.5866 -8.5831 -8.5831 -8.5725 -8.5725 -0.6499 -0.6499 -0.5492 -0.5492 -0.2959 -0.2959 -0.2449 -0.2449 -0.2333 -0.2333 -0.1845 -0.1845 -0.0333 -0.0333 -0.0226 -0.0226 0.0722 0.0722 0.1013 0.1013 0.1560 0.1560 0.1647 0.1647 0.2195 0.2195 0.2716 0.2716 0.6403 0.6403 0.6764 0.6764 0.8148 0.8148 0.8252 0.8252 1.2353 1.2353 1.2878 1.2878 1.3708 1.3708 1.4168 1.4168 1.5261 1.5261 1.5422 1.5422 1.7805 1.7805 1.8621 1.8621 1.9211 1.9211 1.9624 1.9624 2.0606 2.0606 2.0973 2.0973 2.1258 2.1258 2.1989 2.1989 2.2070 2.2070 2.2469 2.2469 2.2939 2.2939 2.3150 2.3150 5.3638 5.3638 5.4319 5.4319 5.4453 5.4453 5.5086 5.5086 5.5372 5.5372 5.6049 5.6049 8.0257 8.0257 8.2348 8.2348 8.3942 8.3942 8.4003 8.4003 9.1887 9.1887 9.8019 9.8019 9.8996 9.8996 10.1569 10.1569 10.3408 10.3408 10.6952 10.6952 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 0.5409 0.5409 0.0078 0.0078 0.0029 0.0029 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 = 0.3333 0.3333-0.0000 ( 18204 PWs) bands (ev): -51.4769 -51.4769 -51.4767 -51.4767 -29.0287 -29.0287 -29.0287 -29.0287 -26.9567 -26.9567 -26.9566 -26.9566 -26.8998 -26.8998 -26.8998 -26.8998 -25.2137 -25.2137 -25.2131 -25.2131 -25.2130 -25.2130 -25.2126 -25.2126 -11.0356 -11.0356 -10.9915 -10.9915 -10.7125 -10.7125 -10.6436 -10.6436 -10.5490 -10.5490 -10.4994 -10.4994 -10.4903 -10.4903 -10.4811 -10.4811 -10.4710 -10.4710 -10.4630 -10.4630 -10.4372 -10.4372 -10.4195 -10.4195 -8.8621 -8.8621 -8.8597 -8.8597 -8.8553 -8.8553 -8.8466 -8.8466 -8.6143 -8.6143 -8.6121 -8.6121 -8.6091 -8.6091 -8.6010 -8.6010 -8.5754 -8.5754 -8.5746 -8.5746 -8.5706 -8.5706 -8.5600 -8.5600 -0.6540 -0.6540 -0.5944 -0.5944 -0.3226 -0.3226 -0.2785 -0.2785 -0.2327 -0.2327 -0.1662 -0.1662 -0.0130 -0.0130 0.0472 0.0472 0.1358 0.1358 0.1667 0.1667 0.2018 0.2018 0.3423 0.3423 0.4618 0.4618 0.5552 0.5552 0.5703 0.5703 0.7133 0.7133 0.7520 0.7520 0.7751 0.7751 1.2955 1.2955 1.3421 1.3421 1.3974 1.3974 1.4403 1.4403 1.4871 1.4871 1.4927 1.4927 1.5419 1.5419 1.5788 1.5788 1.7180 1.7180 1.8109 1.8109 1.8968 1.8968 1.9312 1.9312 1.9673 1.9673 2.0515 2.0515 2.1545 2.1545 2.1694 2.1694 2.2704 2.2704 2.3901 2.3901 5.2554 5.2554 5.3642 5.3642 5.5992 5.5992 5.6494 5.6494 5.7008 5.7008 5.7455 5.7455 7.8231 7.8231 7.9130 7.9130 8.4044 8.4044 8.4870 8.4870 9.5134 9.5134 10.2769 10.2769 10.3674 10.3674 10.5898 10.5898 10.5965 10.5965 10.7734 10.7734 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 0.9997 0.9997 0.5321 0.5321 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 = 0.3333 0.3333 0.2213 ( 18202 PWs) bands (ev): -51.4768 -51.4768 -51.4768 -51.4768 -29.0287 -29.0287 -29.0287 -29.0287 -26.9566 -26.9566 -26.9566 -26.9566 -26.8998 -26.8998 -26.8998 -26.8998 -25.2135 -25.2135 -25.2132 -25.2132 -25.2130 -25.2130 -25.2127 -25.2127 -11.0190 -11.0190 -10.9958 -10.9958 -10.7044 -10.7044 -10.6688 -10.6688 -10.5589 -10.5589 -10.5403 -10.5403 -10.5019 -10.5019 -10.4841 -10.4841 -10.4583 -10.4583 -10.4493 -10.4493 -10.4086 -10.4086 -10.4047 -10.4047 -8.8595 -8.8595 -8.8560 -8.8560 -8.8551 -8.8551 -8.8489 -8.8489 -8.6096 -8.6096 -8.6061 -8.6061 -8.6022 -8.6022 -8.5989 -8.5989 -8.5805 -8.5805 -8.5780 -8.5780 -8.5755 -8.5755 -8.5702 -8.5702 -0.5587 -0.5587 -0.5334 -0.5334 -0.3752 -0.3752 -0.3390 -0.3390 -0.1463 -0.1463 -0.1328 -0.1328 -0.0893 -0.0893 -0.0107 -0.0107 0.0679 0.0679 0.1522 0.1522 0.1859 0.1859 0.2068 0.2068 0.5114 0.5114 0.5153 0.5153 0.6149 0.6149 0.6959 0.6959 0.8098 0.8098 0.8203 0.8203 1.2715 1.2715 1.3725 1.3725 1.4366 1.4366 1.4545 1.4545 1.4911 1.4911 1.5197 1.5197 1.5419 1.5419 1.5879 1.5879 1.6876 1.6876 1.8306 1.8306 1.9532 1.9532 1.9857 1.9857 2.0328 2.0328 2.0423 2.0423 2.1276 2.1276 2.1673 2.1673 2.2165 2.2165 2.2735 2.2735 5.3665 5.3665 5.4042 5.4042 5.5320 5.5320 5.5884 5.5884 5.6939 5.6939 5.7041 5.7041 7.9864 7.9864 8.0506 8.0506 8.3003 8.3003 8.3220 8.3220 9.7192 9.7192 10.2120 10.2120 10.3763 10.3763 10.4393 10.4393 10.6526 10.6527 10.7085 10.7085 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 0.4916 0.4916 0.0568 0.0568 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 5.3660 ev ! total energy = -888.56850404 Ry Harris-Foulkes estimate = -888.56850404 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -314.08903033 Ry hartree contribution = 205.78505625 Ry xc contribution = -212.45792983 Ry ewald contribution = -567.80505500 Ry smearing contrib. (-TS) = -0.00154513 Ry convergence has been achieved in 10 iterations Writing output data file K2NbCl6.save init_run : 3.14s CPU 3.27s WALL ( 1 calls) electrons : 94.49s CPU 95.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.48s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 79.09s CPU 79.67s WALL ( 11 calls) sum_band : 12.10s CPU 12.23s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 3.30s CPU 3.32s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 138 calls) cegterg : 75.89s CPU 76.43s WALL ( 66 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.52s WALL ( 66 calls) addusdens : 1.90s CPU 1.91s WALL ( 11 calls) Called by *egterg: h_psi : 43.53s CPU 44.00s WALL ( 382 calls) s_psi : 7.02s CPU 7.03s WALL ( 382 calls) g_psi : 0.06s CPU 0.06s WALL ( 310 calls) cdiaghg : 19.00s CPU 19.11s WALL ( 370 calls) cegterg:over : 3.20s CPU 3.22s WALL ( 310 calls) cegterg:upda : 2.46s CPU 2.51s WALL ( 310 calls) cegterg:last : 0.92s CPU 0.91s WALL ( 66 calls) cdiaghg:chol : 0.94s CPU 1.00s WALL ( 370 calls) cdiaghg:inve : 0.84s CPU 0.78s WALL ( 370 calls) cdiaghg:para : 1.50s CPU 1.55s WALL ( 740 calls) Called by h_psi: h_psi:vloc : 32.28s CPU 32.73s WALL ( 382 calls) h_psi:vnl : 11.14s CPU 11.15s WALL ( 382 calls) add_vuspsi : 5.99s CPU 5.99s WALL ( 382 calls) General routines calbec : 7.06s CPU 7.09s WALL ( 448 calls) fft : 0.62s CPU 0.62s WALL ( 335 calls) ffts : 0.03s CPU 0.05s WALL ( 88 calls) fftw : 36.85s CPU 37.39s WALL ( 145684 calls) interpolate : 0.11s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 20.27s CPU 20.86s WALL ( 146107 calls) PWSCF : 1m44.04s CPU 2m 0.28s WALL This run was terminated on: 9:31: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=