Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9:14 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 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 65 39 11 2615 1257 191 Max 66 40 12 2618 1276 194 Sum 2347 1429 421 94171 45599 6913 bravais-lattice index = 14 lattice parameter (alat) = 10.2385 a.u. unit-cell volume = 957.1092 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 10.238535 celldm(2)= 1.000000 celldm(3)= 1.029716 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.029716 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.971142 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1942284), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3884567), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1942284), wk = 0.0333333 k( 6) = ( 0.0000000 0.1924501 0.3884567), wk = 0.0333333 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1942284), wk = 0.0333333 k( 9) = ( 0.0000000 0.3849002 0.3884567), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1942284), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3884567), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1942284), wk = 0.0666667 k( 15) = ( 0.1666667 0.2886751 0.3884567), wk = 0.0666667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1942284), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3884567), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1942284), wk = 0.0222222 k( 21) = ( 0.3333333 0.5773503 0.3884567), wk = 0.0222222 k( 22) = ( 0.0000000 0.1924501 -0.1942284), wk = 0.0333333 k( 23) = ( 0.0000000 0.1924501 -0.3884567), wk = 0.0333333 k( 24) = ( 0.0000000 0.3849002 -0.1942284), wk = 0.0333333 k( 25) = ( 0.0000000 0.3849002 -0.3884567), wk = 0.0333333 k( 26) = ( -0.1666667 0.4811252 -0.1942284), wk = 0.0666667 k( 27) = ( -0.1666667 0.4811252 -0.3884567), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0333333 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0333333 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0666667 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0666667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0333333 k( 23) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0333333 k( 24) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0333333 k( 25) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0333333 k( 26) = ( -0.1666667 0.5000000 -0.2000000), wk = 0.0666667 k( 27) = ( -0.1666667 0.5000000 -0.4000000), wk = 0.0666667 Dense grid: 94171 G-vectors FFT dimensions: ( 60, 60, 64) Smooth grid: 45599 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 338, 62) NL pseudopotentials 0.44 Mb ( 169, 172) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2617) G-vector shells 0.01 Mb ( 1237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 338, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.33 Mb ( 172, 2, 62) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.99749, renormalised to 52.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 48.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 8.7 secs total energy = -234.03919960 Ry Harris-Foulkes estimate = -236.06517341 Ry estimated scf accuracy < 2.79625419 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 4.1 total cpu time spent up to now is 14.8 secs total energy = -234.45896313 Ry Harris-Foulkes estimate = -236.25772384 Ry estimated scf accuracy < 3.90824137 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 1.8 total cpu time spent up to now is 18.1 secs total energy = -234.79923335 Ry Harris-Foulkes estimate = -234.93559880 Ry estimated scf accuracy < 0.55030291 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 4.0 total cpu time spent up to now is 24.1 secs total energy = -235.31276836 Ry Harris-Foulkes estimate = -235.36458116 Ry estimated scf accuracy < 0.15184736 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 1.7 total cpu time spent up to now is 27.3 secs total energy = -235.30399322 Ry Harris-Foulkes estimate = -235.31851372 Ry estimated scf accuracy < 0.04857884 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-05, avg # of iterations = 3.9 total cpu time spent up to now is 32.9 secs total energy = -235.32292005 Ry Harris-Foulkes estimate = -235.32305588 Ry estimated scf accuracy < 0.00051005 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.81E-07, avg # of iterations = 8.9 total cpu time spent up to now is 40.6 secs total energy = -235.32308176 Ry Harris-Foulkes estimate = -235.32313665 Ry estimated scf accuracy < 0.00025678 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 43.7 secs total energy = -235.32303572 Ry Harris-Foulkes estimate = -235.32308757 Ry estimated scf accuracy < 0.00014205 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 2.9 total cpu time spent up to now is 48.1 secs total energy = -235.32306675 Ry Harris-Foulkes estimate = -235.32306629 Ry estimated scf accuracy < 0.00000747 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 3.6 total cpu time spent up to now is 52.8 secs total energy = -235.32306738 Ry Harris-Foulkes estimate = -235.32306873 Ry estimated scf accuracy < 0.00000852 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 1.3 total cpu time spent up to now is 56.0 secs total energy = -235.32306629 Ry Harris-Foulkes estimate = -235.32306783 Ry estimated scf accuracy < 0.00000538 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.5 total cpu time spent up to now is 61.4 secs total energy = -235.32306815 Ry Harris-Foulkes estimate = -235.32306891 Ry estimated scf accuracy < 0.00000842 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 64.6 secs total energy = -235.32306545 Ry Harris-Foulkes estimate = -235.32306817 Ry estimated scf accuracy < 0.00000697 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.4 total cpu time spent up to now is 67.8 secs total energy = -235.32306517 Ry Harris-Foulkes estimate = -235.32306580 Ry estimated scf accuracy < 0.00000182 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 4.0 total cpu time spent up to now is 73.6 secs total energy = -235.32306628 Ry Harris-Foulkes estimate = -235.32306631 Ry estimated scf accuracy < 0.00000018 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 1.1 total cpu time spent up to now is 76.8 secs total energy = -235.32306627 Ry Harris-Foulkes estimate = -235.32306629 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 1.7 total cpu time spent up to now is 80.0 secs total energy = -235.32306627 Ry Harris-Foulkes estimate = -235.32306628 Ry estimated scf accuracy < 0.00000009 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 4.1 total cpu time spent up to now is 86.3 secs total energy = -235.32306615 Ry Harris-Foulkes estimate = -235.32306636 Ry estimated scf accuracy < 0.00000030 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 4.1 total cpu time spent up to now is 92.9 secs total energy = -235.32306641 Ry Harris-Foulkes estimate = -235.32306650 Ry estimated scf accuracy < 0.00000079 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 1.0 total cpu time spent up to now is 96.1 secs total energy = -235.32306627 Ry Harris-Foulkes estimate = -235.32306641 Ry estimated scf accuracy < 0.00000061 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 3.1 total cpu time spent up to now is 101.4 secs total energy = -235.32306629 Ry Harris-Foulkes estimate = -235.32306631 Ry estimated scf accuracy < 0.00000014 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 1.0 total cpu time spent up to now is 104.5 secs total energy = -235.32306630 Ry Harris-Foulkes estimate = -235.32306629 Ry estimated scf accuracy < 0.00000010 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 1.0 total cpu time spent up to now is 107.7 secs total energy = -235.32306624 Ry Harris-Foulkes estimate = -235.32306630 Ry estimated scf accuracy < 0.00000012 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 4.4 total cpu time spent up to now is 113.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5747 PWs) bands (ev): -17.8285 -17.8285 -17.5243 -17.5243 -15.6117 -15.6117 -15.6057 -15.6057 -15.4441 -15.4441 -15.4230 -15.4230 -6.4217 -6.4217 -5.4198 -5.4198 -3.7509 -3.7509 -3.7428 -3.7428 -3.6315 -3.6315 -2.4869 -2.4869 -2.4254 -2.4254 -2.3921 -2.3921 -1.1613 -1.1613 -1.1558 -1.1558 0.0448 0.0448 0.1362 0.1362 0.1497 0.1497 1.0081 1.0081 1.0224 1.0224 1.1175 1.1175 1.2084 1.2084 1.2178 1.2178 1.8666 1.8666 2.2241 2.2241 6.3482 6.3482 6.6123 6.6123 6.6535 6.6535 9.3274 9.3274 9.5019 9.5043 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 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 0.1942 ( 5718 PWs) bands (ev): -17.8085 -17.8085 -17.5453 -17.5453 -15.6156 -15.6156 -15.6096 -15.6096 -15.4400 -15.4400 -15.4189 -15.4189 -6.3958 -6.3958 -5.4591 -5.4591 -3.7259 -3.7259 -3.7178 -3.7178 -3.5687 -3.5687 -2.5796 -2.5796 -2.4955 -2.4955 -2.4403 -2.4403 -1.2022 -1.2022 -1.1960 -1.1960 0.0689 0.0689 0.1932 0.1932 0.2092 0.2092 0.9870 0.9870 0.9980 0.9980 1.2457 1.2457 1.2626 1.2626 1.2731 1.2731 1.8804 1.8804 2.2091 2.2091 6.3644 6.3644 6.6276 6.6276 6.6712 6.6712 8.9988 8.9988 9.5459 9.5493 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 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 0.3885 ( 5730 PWs) bands (ev): -17.7667 -17.7667 -17.5888 -17.5888 -15.6216 -15.6216 -15.6156 -15.6156 -15.4337 -15.4337 -15.4126 -15.4126 -6.3481 -6.3481 -5.5291 -5.5291 -3.6818 -3.6818 -3.6739 -3.6739 -3.4316 -3.4316 -2.7830 -2.7830 -2.5832 -2.5832 -2.5206 -2.5206 -1.2628 -1.2628 -1.2559 -1.2559 0.1001 0.1001 0.2744 0.2744 0.2944 0.2944 0.9861 0.9861 0.9932 0.9932 1.3200 1.3200 1.3316 1.3316 1.4605 1.4605 1.9060 1.9060 2.1816 2.1816 6.3772 6.3772 6.6546 6.6546 6.7022 6.7022 8.6301 8.6301 9.6376 9.6478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5728 PWs) bands (ev): -17.7870 -17.7870 -17.5523 -17.5523 -15.6044 -15.6044 -15.5640 -15.5640 -15.5082 -15.5082 -15.4388 -15.4388 -6.2643 -6.2643 -5.6811 -5.6811 -3.7145 -3.7145 -3.5345 -3.5345 -3.3854 -3.3854 -2.6047 -2.6047 -2.4930 -2.4930 -2.4013 -2.4013 -1.1095 -1.1095 -0.9950 -0.9950 -0.3902 -0.3902 0.1241 0.1241 0.5660 0.5660 0.7033 0.7033 0.9405 0.9405 1.0159 1.0159 1.1383 1.1383 1.2756 1.2756 1.7326 1.7326 2.1031 2.1031 6.5207 6.5207 6.6571 6.6571 6.8588 6.8588 9.3784 9.3784 9.4458 9.4458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1942 ( 5722 PWs) bands (ev): -17.7679 -17.7679 -17.5717 -17.5717 -15.6056 -15.6056 -15.5723 -15.5723 -15.5000 -15.5000 -15.4376 -15.4376 -6.2361 -6.2361 -5.7162 -5.7162 -3.6737 -3.6737 -3.5457 -3.5457 -3.3324 -3.3324 -2.7400 -2.7400 -2.4973 -2.4973 -2.4395 -2.4395 -1.1469 -1.1469 -1.0196 -1.0196 -0.2249 -0.2249 0.1795 0.1795 0.3909 0.3909 0.7886 0.7886 0.8779 0.8779 1.1107 1.1107 1.2298 1.2298 1.2821 1.2821 1.7613 1.7613 2.0892 2.0892 6.5260 6.5260 6.7098 6.7098 6.8281 6.8281 8.9167 8.9167 9.6867 9.6867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3885 ( 5716 PWs) bands (ev): -17.7301 -17.7301 -17.6092 -17.6092 -15.6152 -15.6152 -15.5837 -15.5837 -15.4904 -15.4904 -15.4275 -15.4275 -6.1884 -6.1884 -5.7575 -5.7575 -3.6575 -3.6575 -3.5790 -3.5790 -3.2050 -3.2050 -2.9770 -2.9770 -2.5251 -2.5251 -2.4356 -2.4356 -1.1315 -1.1315 -1.0859 -1.0859 -0.0301 -0.0301 0.2274 0.2274 0.2453 0.2453 0.8811 0.8811 0.8950 0.8950 1.1392 1.1392 1.2799 1.2799 1.3711 1.3711 1.7885 1.7885 2.0698 2.0698 6.5336 6.5336 6.7079 6.7079 6.8441 6.8441 8.7660 8.7660 9.5026 9.5027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5728 PWs) bands (ev): -17.6998 -17.6998 -17.6010 -17.6010 -15.6743 -15.6743 -15.5940 -15.5940 -15.4667 -15.4667 -15.4516 -15.4516 -6.1886 -6.1886 -5.7278 -5.7278 -3.6583 -3.6583 -3.3888 -3.3888 -3.1391 -3.1391 -2.6441 -2.6441 -2.5198 -2.5198 -2.3284 -2.3284 -1.0967 -1.0967 -0.6053 -0.6053 -0.5823 -0.5823 0.0403 0.0403 0.0815 0.0815 0.6248 0.6248 0.8649 0.8649 0.9327 0.9327 0.9857 0.9857 1.2090 1.2090 1.6436 1.6436 1.8513 1.8513 6.5664 6.5664 6.8533 6.8533 7.2596 7.2596 9.2146 9.2146 9.6211 9.6211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1942 ( 5717 PWs) bands (ev): -17.6773 -17.6773 -17.6237 -17.6237 -15.6578 -15.6578 -15.5978 -15.5978 -15.4815 -15.4815 -15.4494 -15.4494 -6.1813 -6.1813 -5.7589 -5.7589 -3.6391 -3.6391 -3.3456 -3.3456 -3.0770 -3.0770 -2.7844 -2.7844 -2.5508 -2.5508 -2.3725 -2.3725 -1.0562 -1.0562 -0.6091 -0.6091 -0.3826 -0.3826 0.0994 0.0994 0.1120 0.1120 0.5160 0.5160 0.6104 0.6104 1.0436 1.0436 1.0569 1.0569 1.2020 1.2020 1.6924 1.6924 1.8260 1.8260 6.6009 6.6009 6.9346 6.9346 7.1746 7.1746 8.9936 8.9936 9.8042 9.8042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3885 ( 5717 PWs) bands (ev): -17.6663 -17.6663 -17.6318 -17.6318 -15.6464 -15.6464 -15.6119 -15.6119 -15.4962 -15.4962 -15.4352 -15.4352 -6.1978 -6.1978 -5.7258 -5.7258 -3.6609 -3.6609 -3.4072 -3.4072 -3.3026 -3.3026 -2.7199 -2.7199 -2.4539 -2.4539 -2.3377 -2.3377 -0.8681 -0.8681 -0.6701 -0.6701 -0.1953 -0.1953 0.0389 0.0389 0.0761 0.0761 0.5112 0.5112 0.6174 0.6174 0.9555 0.9555 1.1360 1.1360 1.1826 1.1826 1.6864 1.6864 1.8263 1.8263 6.6129 6.6129 6.9531 6.9531 7.1272 7.1272 8.9393 8.9393 9.4587 9.4587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5688 PWs) bands (ev): -17.6661 -17.6661 -17.6088 -17.6088 -15.7582 -15.7582 -15.5880 -15.5880 -15.4639 -15.4639 -15.4175 -15.4175 -6.3148 -6.3148 -5.4818 -5.4818 -3.6351 -3.6351 -3.5868 -3.5868 -2.9218 -2.9218 -2.8360 -2.8360 -2.2766 -2.2766 -2.2206 -2.2206 -1.1827 -1.1827 -0.4329 -0.4329 -0.3686 -0.3686 -0.2699 -0.2699 -0.0253 -0.0253 0.3831 0.3831 0.8077 0.8077 0.8391 0.8391 0.9648 0.9648 1.2417 1.2417 1.6842 1.6842 1.6872 1.6872 6.5335 6.5335 6.9204 6.9204 7.4412 7.4412 9.1415 9.1415 9.7375 9.7375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1942 ( 5692 PWs) bands (ev): -17.6751 -17.6751 -17.5985 -17.5985 -15.7474 -15.7474 -15.5985 -15.5985 -15.4540 -15.4540 -15.4291 -15.4291 -6.3258 -6.3258 -5.4795 -5.4795 -3.6531 -3.6531 -3.5880 -3.5880 -3.0958 -3.0958 -2.7014 -2.7014 -2.2924 -2.2924 -2.2268 -2.2268 -1.0193 -1.0193 -0.4206 -0.4206 -0.2711 -0.2711 -0.2036 -0.2036 -0.0884 -0.0884 0.3126 0.3126 0.7134 0.7134 0.9540 0.9540 0.9590 0.9590 1.1332 1.1332 1.6303 1.6303 1.7351 1.7351 6.5612 6.5612 6.9801 6.9801 7.3708 7.3708 9.1576 9.1576 9.5386 9.5386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3885 ( 5720 PWs) bands (ev): -17.6858 -17.6858 -17.5855 -17.5855 -15.7277 -15.7277 -15.6128 -15.6128 -15.4562 -15.4562 -15.4343 -15.4343 -6.3453 -6.3453 -5.4704 -5.4704 -3.6812 -3.6812 -3.6329 -3.6329 -3.1839 -3.1839 -2.6394 -2.6394 -2.3501 -2.3501 -2.1822 -2.1822 -0.7264 -0.7264 -0.2704 -0.2704 -0.2463 -0.2463 -0.1811 -0.1811 -0.0827 -0.0827 0.2378 0.2378 0.5122 0.5122 0.8151 0.8151 1.0280 1.0280 1.1513 1.1513 1.6347 1.6347 1.7177 1.7177 6.5927 6.5927 7.0795 7.0795 7.2611 7.2611 9.2631 9.2631 9.3848 9.3848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5747 PWs) bands (ev): -17.7208 -17.7208 -17.5914 -17.5914 -15.6378 -15.6378 -15.5806 -15.5806 -15.4997 -15.4997 -15.4494 -15.4494 -6.0217 -6.0217 -5.9444 -5.9444 -3.6793 -3.6793 -3.3850 -3.3850 -2.9958 -2.9958 -2.7473 -2.7473 -2.6230 -2.6230 -2.3565 -2.3565 -0.9711 -0.9711 -0.8412 -0.8412 -0.5751 -0.5751 0.1459 0.1459 0.1674 0.1674 0.8323 0.8323 0.8385 0.8385 0.9682 0.9682 0.9933 0.9933 1.2081 1.2081 1.5913 1.5913 1.8939 1.8939 6.6854 6.6854 6.7800 6.7800 7.0922 7.0922 9.3414 9.3414 9.4897 9.4897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1942 ( 5714 PWs) bands (ev): -17.7087 -17.7087 -17.6024 -17.6024 -15.6370 -15.6370 -15.5796 -15.5796 -15.5086 -15.5086 -15.4435 -15.4435 -6.0157 -6.0157 -5.9472 -5.9472 -3.6720 -3.6720 -3.4142 -3.4142 -3.0720 -3.0720 -2.8246 -2.8246 -2.5110 -2.5110 -2.3740 -2.3740 -0.9526 -0.9526 -0.8135 -0.8135 -0.4542 -0.4542 0.1273 0.1273 0.1841 0.1841 0.6641 0.6641 0.8711 0.8711 0.9700 0.9700 1.1127 1.1127 1.1797 1.1797 1.6187 1.6187 1.8932 1.8932 6.6718 6.6718 6.7993 6.7993 7.0860 7.0860 8.9958 8.9958 9.6151 9.6152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3885 ( 5719 PWs) bands (ev): -17.6798 -17.6798 -17.6296 -17.6296 -15.6375 -15.6375 -15.5702 -15.5702 -15.5286 -15.5286 -15.4346 -15.4346 -6.0059 -6.0059 -5.9517 -5.9517 -3.6729 -3.6729 -3.4465 -3.4465 -3.1648 -3.1648 -2.9033 -2.9033 -2.4311 -2.4311 -2.3684 -2.3684 -0.8787 -0.8787 -0.8241 -0.8241 -0.2237 -0.2237 0.0226 0.0226 0.1727 0.1727 0.7126 0.7126 0.8620 0.8620 0.9730 0.9730 1.0733 1.0733 1.1823 1.1823 1.6648 1.6648 1.8901 1.8901 6.6944 6.6944 6.8088 6.8088 7.0560 7.0560 8.9815 8.9815 9.3974 9.3974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5687 PWs) bands (ev): -17.6560 -17.6560 -17.6199 -17.6199 -15.7513 -15.7513 -15.5716 -15.5716 -15.4834 -15.4834 -15.4210 -15.4210 -6.1668 -6.1668 -5.7124 -5.7124 -3.6134 -3.6134 -3.4404 -3.4404 -2.9708 -2.9708 -2.7263 -2.7263 -2.4198 -2.4198 -2.2781 -2.2781 -1.0095 -1.0095 -0.7209 -0.7209 -0.4722 -0.4722 -0.2240 -0.2240 0.2357 0.2357 0.5239 0.5239 0.8019 0.8019 0.9227 0.9227 0.9944 0.9944 1.1370 1.1370 1.5276 1.5276 1.6252 1.6252 6.7329 6.7329 6.9127 6.9127 7.2925 7.2925 9.2316 9.2316 9.5047 9.5047 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1942 ( 5710 PWs) bands (ev): -17.6465 -17.6465 -17.6292 -17.6292 -15.7378 -15.7378 -15.5744 -15.5744 -15.4820 -15.4820 -15.4332 -15.4332 -6.1776 -6.1776 -5.7292 -5.7292 -3.6279 -3.6279 -3.3605 -3.3605 -2.9457 -2.9457 -2.8289 -2.8289 -2.4670 -2.4670 -2.3018 -2.3018 -0.9031 -0.9031 -0.5742 -0.5742 -0.4325 -0.4325 -0.1789 -0.1789 0.2248 0.2248 0.4466 0.4466 0.7230 0.7230 0.8625 0.8625 0.9998 0.9998 1.0876 1.0876 1.5915 1.5915 1.6221 1.6221 6.7532 6.7532 6.9984 6.9984 7.2307 7.2307 9.1609 9.1609 9.6795 9.6795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3885 ( 5719 PWs) bands (ev): -17.6592 -17.6592 -17.6152 -17.6152 -15.7175 -15.7175 -15.5824 -15.5824 -15.4821 -15.4821 -15.4467 -15.4467 -6.2046 -6.2046 -5.7275 -5.7275 -3.6257 -3.6257 -3.3249 -3.3249 -3.1519 -3.1519 -2.7338 -2.7338 -2.4959 -2.4959 -2.2997 -2.2997 -0.6730 -0.6730 -0.4498 -0.4498 -0.3626 -0.3626 -0.0693 -0.0693 0.1806 0.1806 0.4284 0.4284 0.4964 0.4964 0.8472 0.8472 0.9119 0.9119 1.0217 1.0217 1.6354 1.6354 1.6631 1.6631 6.7655 6.7655 7.0828 7.0828 7.1777 7.1777 9.1965 9.1965 9.4414 9.4414 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5652 PWs) bands (ev): -17.6334 -17.6334 -17.6291 -17.6291 -15.7863 -15.7863 -15.5298 -15.5298 -15.5279 -15.5279 -15.4051 -15.4051 -5.9528 -5.9528 -5.9378 -5.9378 -3.5578 -3.5578 -3.2700 -3.2700 -3.2644 -3.2644 -2.4323 -2.4323 -2.4088 -2.4088 -2.3419 -2.3419 -0.8534 -0.8534 -0.8418 -0.8418 -0.7612 -0.7612 -0.0593 -0.0593 0.4565 0.4565 0.5929 0.5929 0.5939 0.5939 0.9835 0.9835 0.9912 0.9912 1.0549 1.0549 1.4187 1.4187 1.4191 1.4191 6.9094 6.9094 7.0387 7.0387 7.1148 7.1148 9.4154 9.4154 9.4486 9.4486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1942 ( 5706 PWs) bands (ev): -17.6335 -17.6335 -17.6293 -17.6293 -15.7713 -15.7713 -15.5291 -15.5291 -15.5270 -15.5270 -15.4211 -15.4211 -5.9718 -5.9718 -5.9571 -5.9571 -3.5412 -3.5412 -3.2191 -3.2191 -3.2138 -3.2138 -2.5231 -2.5231 -2.4999 -2.4999 -2.3695 -2.3695 -0.7182 -0.7182 -0.7082 -0.7082 -0.6762 -0.6762 -0.0042 -0.0042 0.4282 0.4282 0.5450 0.5450 0.5465 0.5465 0.8926 0.8926 0.9129 0.9129 0.9191 0.9191 1.4936 1.4936 1.4950 1.4950 6.9972 6.9972 7.0276 7.0276 7.1107 7.1107 9.4881 9.4894 9.5054 9.5054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3885 ( 5715 PWs) bands (ev): -17.6337 -17.6337 -17.6295 -17.6295 -15.7435 -15.7435 -15.5281 -15.5281 -15.5257 -15.5257 -15.4504 -15.4504 -6.0018 -6.0018 -5.9879 -5.9879 -3.5130 -3.5130 -3.1023 -3.1023 -3.0997 -3.0997 -2.6961 -2.6961 -2.6694 -2.6694 -2.4127 -2.4127 -0.5178 -0.5178 -0.4843 -0.4843 -0.4791 -0.4791 0.1720 0.1720 0.3765 0.3765 0.4786 0.4786 0.4809 0.4809 0.5318 0.5318 0.7835 0.7835 0.7914 0.7914 1.5928 1.5928 1.5945 1.5945 7.0085 7.0085 7.0576 7.0576 7.1782 7.1782 9.4769 9.4769 9.4932 9.4932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1942 ( 5722 PWs) bands (ev): -17.7712 -17.7712 -17.5675 -17.5675 -15.6134 -15.6134 -15.5730 -15.5730 -15.5007 -15.5007 -15.4294 -15.4294 -6.2424 -6.2424 -5.6910 -5.6910 -3.7242 -3.7242 -3.5803 -3.5803 -3.3176 -3.3176 -2.7784 -2.7784 -2.4523 -2.4523 -2.3829 -2.3829 -1.0893 -1.0893 -1.0509 -1.0509 -0.2717 -0.2717 0.1539 0.1539 0.4288 0.4288 0.7360 0.7360 0.9692 0.9692 1.1434 1.1434 1.1719 1.1719 1.2855 1.2855 1.7388 1.7388 2.0957 2.0957 6.5284 6.5284 6.6207 6.6207 6.8968 6.8968 9.0393 9.0393 9.3223 9.3223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3885 ( 5716 PWs) bands (ev): -17.7335 -17.7335 -17.6052 -17.6052 -15.6196 -15.6196 -15.5841 -15.5841 -15.4909 -15.4909 -15.4229 -15.4229 -6.1941 -6.1941 -5.7401 -5.7401 -3.6909 -3.6909 -3.5831 -3.5831 -3.2544 -3.2544 -2.9344 -2.9344 -2.4828 -2.4828 -2.4398 -2.4398 -1.1076 -1.1076 -1.0951 -1.0951 -0.0579 -0.0579 0.2149 0.2149 0.2600 0.2600 0.8416 0.8416 0.9345 0.9345 1.2154 1.2154 1.2346 1.2346 1.3574 1.3574 1.7746 1.7746 2.0740 2.0740 6.5344 6.5344 6.6515 6.6515 6.8885 6.8885 8.8862 8.8862 9.3328 9.3328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1942 ( 5717 PWs) bands (ev): -17.7044 -17.7044 -17.5934 -17.5934 -15.6750 -15.6750 -15.6067 -15.6067 -15.4681 -15.4681 -15.4399 -15.4399 -6.2061 -6.2061 -5.6785 -5.6785 -3.6899 -3.6899 -3.4896 -3.4896 -3.3078 -3.3078 -2.5987 -2.5987 -2.3939 -2.3939 -2.2676 -2.2676 -0.9550 -0.9550 -0.6634 -0.6634 -0.5326 -0.5326 0.0325 0.0325 0.0512 0.0512 0.6590 0.6590 0.7862 0.7862 1.0076 1.0076 1.0564 1.0564 1.1309 1.1309 1.6013 1.6013 1.8727 1.8727 6.5493 6.5493 6.8282 6.8282 7.2669 7.2669 9.1449 9.1449 9.3066 9.3066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3885 ( 5717 PWs) bands (ev): -17.6900 -17.6900 -17.6062 -17.6062 -15.6588 -15.6588 -15.6166 -15.6166 -15.4860 -15.4860 -15.4301 -15.4301 -6.2123 -6.2123 -5.6755 -5.6755 -3.6916 -3.6916 -3.5063 -3.5063 -3.3920 -3.3920 -2.6267 -2.6267 -2.3827 -2.3827 -2.2737 -2.2737 -0.8072 -0.8072 -0.7007 -0.7007 -0.2641 -0.2641 -0.0348 -0.0348 0.0292 0.0292 0.5861 0.5861 0.7923 0.7923 0.9131 0.9131 1.0942 1.0942 1.1664 1.1664 1.6280 1.6280 1.8558 1.8558 6.5877 6.5877 6.8849 6.8849 7.1822 7.1822 9.2596 9.2596 9.3298 9.3298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1942 ( 5710 PWs) bands (ev): -17.6672 -17.6672 -17.6075 -17.6075 -15.7419 -15.7419 -15.5794 -15.5794 -15.4754 -15.4754 -15.4318 -15.4318 -6.1863 -6.1863 -5.7020 -5.7020 -3.5980 -3.5980 -3.4831 -3.4831 -3.0885 -3.0885 -2.6497 -2.6497 -2.4349 -2.4349 -2.2587 -2.2587 -0.8683 -0.8683 -0.6813 -0.6813 -0.3990 -0.3990 -0.1924 -0.1924 0.1874 0.1874 0.4969 0.4969 0.7497 0.7497 0.8921 0.8921 0.9997 0.9997 1.0682 1.0682 1.5022 1.5022 1.6812 1.6812 6.7279 6.7279 6.9549 6.9549 7.2756 7.2756 9.2357 9.2357 9.4167 9.4167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3885 ( 5719 PWs) bands (ev): -17.6683 -17.6683 -17.6054 -17.6054 -15.7202 -15.7202 -15.5860 -15.5860 -15.4761 -15.4761 -15.4471 -15.4471 -6.2095 -6.2095 -5.7115 -5.7115 -3.6030 -3.6030 -3.4016 -3.4016 -3.2222 -3.2222 -2.6250 -2.6250 -2.4785 -2.4785 -2.2928 -2.2928 -0.6334 -0.6334 -0.5252 -0.5252 -0.3324 -0.3324 -0.1216 -0.1216 0.1690 0.1690 0.4103 0.4103 0.6186 0.6186 0.8429 0.8429 0.9252 0.9252 0.9705 0.9705 1.5862 1.5862 1.7022 1.7022 6.7549 6.7549 7.0539 7.0539 7.2035 7.2035 9.2696 9.2696 9.4225 9.4225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9096 ev ! total energy = -235.32306626 Ry Harris-Foulkes estimate = -235.32306627 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.00493002 Ry hartree contribution = 88.08791695 Ry xc contribution = -62.30694340 Ry ewald contribution = -138.09910979 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file ZrP2xHO3x2.save init_run : 1.80s CPU 1.91s WALL ( 1 calls) electrons : 108.20s CPU 109.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.53s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 92.50s CPU 93.80s WALL ( 24 calls) sum_band : 14.11s CPU 14.23s WALL ( 24 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 25 calls) v_h : 0.01s CPU 0.01s WALL ( 25 calls) v_xc : 0.11s CPU 0.11s WALL ( 25 calls) newd : 1.34s CPU 1.37s WALL ( 25 calls) mix_rho : 0.10s CPU 0.10s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.37s WALL ( 1323 calls) cegterg : 88.80s CPU 89.84s WALL ( 648 calls) Called by sum_band: sum_band:bec : 1.89s CPU 1.83s WALL ( 648 calls) addusdens : 1.03s CPU 1.04s WALL ( 24 calls) Called by *egterg: h_psi : 57.44s CPU 58.22s WALL ( 2518 calls) s_psi : 3.14s CPU 3.19s WALL ( 2518 calls) g_psi : 0.12s CPU 0.15s WALL ( 1843 calls) cdiaghg : 19.21s CPU 19.64s WALL ( 2491 calls) cegterg:over : 3.52s CPU 3.42s WALL ( 1843 calls) cegterg:upda : 2.76s CPU 2.70s WALL ( 1843 calls) cegterg:last : 1.04s CPU 1.05s WALL ( 675 calls) cdiaghg:chol : 1.04s CPU 1.17s WALL ( 2491 calls) cdiaghg:inve : 0.76s CPU 0.76s WALL ( 2491 calls) cdiaghg:para : 1.25s CPU 1.32s WALL ( 4982 calls) Called by h_psi: h_psi:vloc : 49.38s CPU 50.02s WALL ( 2518 calls) h_psi:vnl : 7.84s CPU 8.00s WALL ( 2518 calls) add_vuspsi : 3.74s CPU 3.89s WALL ( 2518 calls) General routines calbec : 5.44s CPU 5.50s WALL ( 3166 calls) fft : 0.22s CPU 0.24s WALL ( 759 calls) ffts : 0.05s CPU 0.04s WALL ( 196 calls) fftw : 54.38s CPU 55.02s WALL ( 530020 calls) interpolate : 0.11s CPU 0.11s WALL ( 196 calls) Parallel routines fft_scatter : 18.74s CPU 18.60s WALL ( 530975 calls) PWSCF : 1m52.96s CPU 1m55.80s WALL This run was terminated on: 19:11:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=