Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:52: 7 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 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 66 55 14 4337 3253 450 Max 67 56 15 4344 3280 461 Sum 4797 3961 1065 312543 235249 32801 bravais-lattice index = 14 lattice parameter (alat) = 14.7338 a.u. unit-cell volume = 3174.2653 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 67.0000 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)= 14.733816 celldm(2)= 0.856146 celldm(3)= 1.159181 celldm(4)= 0.002618 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 0.856146 0.000000 ) a(3) = ( 0.000000 0.003035 1.159177 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.168025 -0.003058 ) b(3) = ( 0.000000 0.000000 0.862681 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 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 S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2875604), wk = 0.0555556 k( 3) = ( 0.0000000 0.2920062 -0.0007645), wk = 0.0555556 k( 4) = ( 0.0000000 0.2920062 0.2867959), wk = 0.0555556 k( 5) = ( 0.0000000 0.2920062 -0.2883249), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5840125 0.0015289), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5840125 0.2890894), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2875604), wk = 0.1111111 k( 10) = ( 0.3333333 0.2920062 -0.0007645), wk = 0.1111111 k( 11) = ( 0.3333333 0.2920062 0.2867959), wk = 0.1111111 k( 12) = ( 0.3333333 0.2920062 -0.2883249), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5840125 0.0015289), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5840125 0.2890894), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 312543 G-vectors FFT dimensions: ( 90, 75, 100) Smooth grid: 235249 G-vectors FFT dimensions: ( 80, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.97 Mb ( 840, 154) NL pseudopotentials 3.85 Mb ( 420, 600) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.03 Mb ( 4339) G-vector shells 0.03 Mb ( 4153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.90 Mb ( 840, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.82 Mb ( 600, 2, 154) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 127.97381, renormalised to 128.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 94.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 2.4 total cpu time spent up to now is 59.2 secs total energy = -697.29173915 Ry Harris-Foulkes estimate = -697.74197038 Ry estimated scf accuracy < 0.77810483 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 5.4 total cpu time spent up to now is 89.0 secs total energy = -697.35818057 Ry Harris-Foulkes estimate = -697.64223005 Ry estimated scf accuracy < 0.51621605 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 3.1 total cpu time spent up to now is 114.0 secs total energy = -697.49563697 Ry Harris-Foulkes estimate = -697.54339391 Ry estimated scf accuracy < 0.11179576 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-05, avg # of iterations = 2.7 total cpu time spent up to now is 138.1 secs total energy = -697.51658620 Ry Harris-Foulkes estimate = -697.51831841 Ry estimated scf accuracy < 0.00390323 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 6.3 total cpu time spent up to now is 170.6 secs total energy = -697.51755700 Ry Harris-Foulkes estimate = -697.51858836 Ry estimated scf accuracy < 0.00233070 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 4.6 total cpu time spent up to now is 196.7 secs total energy = -697.51802328 Ry Harris-Foulkes estimate = -697.51807432 Ry estimated scf accuracy < 0.00012372 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-08, avg # of iterations = 2.2 total cpu time spent up to now is 220.3 secs total energy = -697.51805268 Ry Harris-Foulkes estimate = -697.51805372 Ry estimated scf accuracy < 0.00000817 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 249.6 secs total energy = -697.51805529 Ry Harris-Foulkes estimate = -697.51805541 Ry estimated scf accuracy < 0.00000094 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-10, avg # of iterations = 3.0 total cpu time spent up to now is 276.3 secs total energy = -697.51805564 Ry Harris-Foulkes estimate = -697.51805568 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 299.1 secs total energy = -697.51805570 Ry Harris-Foulkes estimate = -697.51805570 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 3.1 total cpu time spent up to now is 326.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29447 PWs) bands (ev): -47.5710 -47.5710 -47.5710 -47.5710 -47.5706 -47.5706 -47.5706 -47.5706 -19.6141 -19.6141 -19.6140 -19.6140 -19.6108 -19.6108 -19.6103 -19.6103 -19.4417 -19.4417 -19.4417 -19.4417 -19.4386 -19.4386 -19.4381 -19.4381 -19.4287 -19.4287 -19.4283 -19.4283 -19.4235 -19.4235 -19.4231 -19.4231 -12.9106 -12.9106 -12.8302 -12.8302 -11.1681 -11.1681 -11.0542 -11.0542 -9.5772 -9.5772 -9.5516 -9.5516 -9.4440 -9.4440 -9.3464 -9.3464 -8.8738 -8.8738 -8.7789 -8.7789 -8.7348 -8.7348 -8.7251 -8.7251 -5.3948 -5.3948 -5.2263 -5.2263 -4.4651 -4.4651 -3.7152 -3.7152 -2.8109 -2.8109 -2.4819 -2.4819 -2.4621 -2.4621 -1.8824 -1.8824 -1.6678 -1.6678 -1.4547 -1.4547 -1.1622 -1.1622 -1.0935 -1.0935 -0.7093 -0.7093 -0.6059 -0.6059 -0.1564 -0.1564 -0.1243 -0.1243 0.6612 0.6612 0.7960 0.7960 0.9194 0.9194 1.2319 1.2319 1.3236 1.3236 1.3797 1.3797 1.7809 1.7809 1.8450 1.8450 1.9010 1.9010 1.9747 1.9747 2.0607 2.0607 2.3692 2.3692 2.3905 2.3905 2.4520 2.4520 2.5782 2.5782 2.6014 2.6014 2.8406 2.8406 3.0261 3.0261 3.0742 3.0742 3.1377 3.1377 5.2605 5.2605 5.7416 5.7416 5.9450 5.9450 6.2120 6.2120 6.6602 6.6602 6.6700 6.6700 7.2618 7.2618 7.2956 7.2956 7.2977 7.2977 7.3563 7.3563 7.6109 7.6109 8.0263 8.0263 8.0649 8.0649 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 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 0.2876 ( 29384 PWs) bands (ev): -47.5710 -47.5710 -47.5710 -47.5710 -47.5706 -47.5706 -47.5706 -47.5706 -19.6141 -19.6141 -19.6140 -19.6140 -19.6107 -19.6107 -19.6103 -19.6103 -19.4417 -19.4417 -19.4416 -19.4416 -19.4385 -19.4385 -19.4381 -19.4381 -19.4286 -19.4286 -19.4282 -19.4282 -19.4235 -19.4235 -19.4231 -19.4231 -12.8890 -12.8890 -12.8483 -12.8483 -11.1547 -11.1547 -11.0976 -11.0976 -9.5716 -9.5716 -9.5572 -9.5572 -9.3978 -9.3978 -9.3375 -9.3375 -8.8717 -8.8717 -8.7757 -8.7757 -8.7495 -8.7495 -8.7151 -8.7151 -5.4431 -5.4431 -5.3438 -5.3438 -4.2481 -4.2481 -3.8699 -3.8699 -2.7390 -2.7390 -2.5673 -2.5673 -2.3352 -2.3352 -2.0450 -2.0450 -1.5862 -1.5862 -1.4896 -1.4896 -1.1175 -1.1175 -1.0990 -1.0990 -0.6648 -0.6648 -0.5930 -0.5930 -0.1455 -0.1455 -0.0413 -0.0413 0.8229 0.8229 0.9528 0.9528 0.9667 0.9667 1.1581 1.1581 1.3473 1.3473 1.4199 1.4199 1.5598 1.5598 1.5892 1.5892 1.8374 1.8374 1.8930 1.8930 2.0809 2.0809 2.2570 2.2570 2.4508 2.4508 2.5822 2.5822 2.6425 2.6425 2.6984 2.6984 2.7605 2.7605 2.9810 2.9810 3.0184 3.0184 3.1141 3.1141 5.2957 5.2957 5.5622 5.5622 6.0393 6.0393 6.1453 6.1453 6.4878 6.4878 6.4992 6.4992 7.3732 7.3732 7.4055 7.4055 7.4901 7.4901 7.6030 7.6030 7.6498 7.6498 7.9047 7.9047 8.1824 8.1824 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 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 0.2920-0.0008 ( 29422 PWs) bands (ev): -47.5710 -47.5710 -47.5710 -47.5710 -47.5706 -47.5706 -47.5706 -47.5706 -19.6141 -19.6141 -19.6140 -19.6140 -19.6107 -19.6107 -19.6104 -19.6104 -19.4417 -19.4417 -19.4417 -19.4417 -19.4385 -19.4385 -19.4382 -19.4382 -19.4286 -19.4286 -19.4283 -19.4283 -19.4235 -19.4235 -19.4231 -19.4231 -12.8941 -12.8941 -12.8367 -12.8367 -11.1387 -11.1387 -11.0543 -11.0543 -9.5724 -9.5724 -9.5543 -9.5543 -9.4075 -9.4075 -9.3356 -9.3356 -8.9452 -8.9452 -8.8645 -8.8645 -8.7958 -8.7958 -8.7550 -8.7550 -5.2681 -5.2681 -5.1457 -5.1457 -4.2821 -4.2821 -3.7170 -3.7170 -2.7650 -2.7650 -2.5156 -2.5156 -2.3982 -2.3982 -1.8376 -1.8376 -1.7100 -1.7100 -1.3874 -1.3874 -1.1841 -1.1841 -1.0139 -1.0139 -0.7456 -0.7456 -0.6739 -0.6739 -0.2442 -0.2442 -0.0204 -0.0204 0.5870 0.5870 0.7471 0.7471 0.8342 0.8342 1.1502 1.1502 1.3085 1.3085 1.4598 1.4598 1.5286 1.5286 1.8547 1.8547 1.8939 1.8939 1.9663 1.9663 2.0718 2.0718 2.1930 2.1930 2.3449 2.3449 2.4021 2.4021 2.4481 2.4481 2.5648 2.5648 2.7737 2.7737 2.8525 2.8525 2.9931 2.9931 3.0393 3.0393 5.3230 5.3230 5.6653 5.6653 6.1841 6.1841 6.4526 6.4526 6.7244 6.7244 6.7424 6.7424 7.2067 7.2067 7.2675 7.2675 7.6983 7.6983 7.7651 7.7651 7.8323 7.8323 7.9411 7.9411 8.1871 8.1871 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 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 0.2920 0.2868 ( 29390 PWs) bands (ev): -47.5710 -47.5710 -47.5710 -47.5710 -47.5706 -47.5706 -47.5706 -47.5706 -19.6141 -19.6141 -19.6140 -19.6140 -19.6107 -19.6107 -19.6104 -19.6104 -19.4417 -19.4417 -19.4416 -19.4416 -19.4385 -19.4385 -19.4382 -19.4382 -19.4286 -19.4286 -19.4283 -19.4283 -19.4234 -19.4234 -19.4231 -19.4231 -12.8709 -12.8709 -12.8558 -12.8558 -11.1189 -11.1189 -11.1049 -11.1049 -9.5672 -9.5672 -9.5595 -9.5595 -9.3650 -9.3650 -9.3215 -9.3215 -8.9472 -8.9472 -8.8565 -8.8565 -8.7991 -8.7991 -8.7583 -8.7583 -5.2932 -5.2932 -5.2794 -5.2794 -4.1038 -4.1038 -3.8245 -3.8245 -2.6706 -2.6706 -2.6382 -2.6382 -2.2705 -2.2705 -1.9230 -1.9230 -1.7074 -1.7074 -1.4299 -1.4299 -1.1401 -1.1401 -0.9747 -0.9747 -0.7407 -0.7407 -0.6547 -0.6547 -0.1266 -0.1266 -0.0672 -0.0672 0.7118 0.7118 0.7538 0.7538 0.9651 0.9651 1.1880 1.1880 1.3049 1.3049 1.3511 1.3511 1.4080 1.4080 1.6673 1.6673 1.8347 1.8347 1.9280 1.9280 1.9518 1.9518 2.3433 2.3433 2.3954 2.3954 2.4253 2.4253 2.5295 2.5295 2.5987 2.5987 2.7902 2.7902 2.8115 2.8115 2.8685 2.8685 3.0445 3.0445 5.3462 5.3462 5.5350 5.5350 6.2366 6.2366 6.3489 6.3489 6.5944 6.5944 6.6378 6.6378 7.3771 7.3771 7.4414 7.4414 7.6799 7.6799 7.7374 7.7374 7.9789 7.9789 8.0281 8.0281 8.2731 8.2731 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 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 0.2920-0.2883 ( 29382 PWs) bands (ev): -47.5710 -47.5710 -47.5710 -47.5710 -47.5706 -47.5706 -47.5706 -47.5706 -19.6141 -19.6141 -19.6140 -19.6140 -19.6107 -19.6107 -19.6103 -19.6103 -19.4417 -19.4417 -19.4416 -19.4416 -19.4385 -19.4385 -19.4382 -19.4382 -19.4286 -19.4286 -19.4283 -19.4283 -19.4235 -19.4235 -19.4231 -19.4231 -12.8849 -12.8849 -12.8410 -12.8410 -11.1553 -11.1553 -11.0683 -11.0683 -9.5699 -9.5699 -9.5568 -9.5568 -9.3695 -9.3695 -9.3222 -9.3222 -8.9377 -8.9377 -8.8683 -8.8683 -8.7901 -8.7901 -8.7601 -8.7601 -5.3495 -5.3495 -5.2208 -5.2208 -4.1058 -4.1058 -3.8237 -3.8237 -2.7746 -2.7746 -2.5179 -2.5179 -2.2321 -2.2321 -1.9985 -1.9985 -1.6456 -1.6456 -1.5107 -1.5107 -1.0794 -1.0794 -1.0610 -1.0610 -0.6828 -0.6828 -0.6306 -0.6306 -0.2096 -0.2096 -0.0078 -0.0078 0.7341 0.7341 0.8699 0.8699 0.9502 0.9502 1.0960 1.0960 1.1787 1.1787 1.4022 1.4022 1.4952 1.4952 1.5686 1.5686 1.6977 1.6977 1.9984 1.9984 2.0995 2.0995 2.3347 2.3347 2.4476 2.4476 2.5159 2.5159 2.5909 2.5909 2.6121 2.6121 2.6496 2.6496 2.7084 2.7084 2.9412 2.9412 2.9864 2.9864 5.2142 5.2142 5.7277 5.7277 6.1226 6.1226 6.4165 6.4165 6.5900 6.5900 6.7789 6.7789 7.2495 7.2495 7.4522 7.4522 7.5657 7.5657 7.6827 7.6827 7.8362 7.8362 8.0059 8.0059 8.2047 8.2047 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 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 = 0.0000-0.5840 0.0015 ( 29364 PWs) bands (ev): -47.5710 -47.5710 -47.5710 -47.5710 -47.5706 -47.5706 -47.5706 -47.5706 -19.6140 -19.6140 -19.6140 -19.6140 -19.6107 -19.6107 -19.6104 -19.6104 -19.4417 -19.4417 -19.4416 -19.4416 -19.4385 -19.4385 -19.4382 -19.4382 -19.4286 -19.4286 -19.4283 -19.4283 -19.4234 -19.4234 -19.4231 -19.4231 -12.8646 -12.8646 -12.8561 -12.8561 -11.0953 -11.0953 -11.0677 -11.0677 -9.5628 -9.5628 -9.5620 -9.5620 -9.3533 -9.3533 -9.3235 -9.3235 -9.0011 -9.0011 -8.9922 -8.9922 -8.8422 -8.8422 -8.7855 -8.7855 -5.1119 -5.1119 -5.1001 -5.1001 -3.9344 -3.9344 -3.9003 -3.9003 -2.6742 -2.6742 -2.6132 -2.6132 -2.2101 -2.2101 -1.9548 -1.9548 -1.5790 -1.5790 -1.4309 -1.4309 -1.0917 -1.0917 -0.9615 -0.9615 -0.7959 -0.7959 -0.7462 -0.7462 -0.2834 -0.2834 0.0331 0.0331 0.5324 0.5324 0.6347 0.6347 0.7577 0.7577 0.9108 0.9108 1.2295 1.2295 1.3304 1.3304 1.6504 1.6504 1.7743 1.7743 1.9313 1.9313 1.9705 1.9705 2.0730 2.0730 2.0833 2.0833 2.1614 2.1614 2.2496 2.2496 2.4611 2.4611 2.5533 2.5533 2.6898 2.6898 2.8649 2.8649 2.9228 2.9228 3.0121 3.0121 5.3666 5.3666 5.5966 5.5966 6.4586 6.4586 6.6510 6.6510 6.7174 6.7174 6.7704 6.7704 7.3021 7.3021 7.4393 7.4393 7.4816 7.4816 7.7681 7.7681 8.0493 8.0493 8.3565 8.3565 8.5624 8.5624 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 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 = 0.0000-0.5840 0.2891 ( 29393 PWs) bands (ev): -47.5710 -47.5710 -47.5710 -47.5710 -47.5706 -47.5706 -47.5706 -47.5706 -19.6141 -19.6141 -19.6140 -19.6140 -19.6107 -19.6107 -19.6104 -19.6104 -19.4417 -19.4417 -19.4416 -19.4416 -19.4385 -19.4385 -19.4383 -19.4383 -19.4286 -19.4286 -19.4283 -19.4283 -19.4234 -19.4234 -19.4231 -19.4231 -12.8686 -12.8686 -12.8466 -12.8466 -11.1311 -11.1311 -11.0632 -11.0632 -9.5646 -9.5646 -9.5600 -9.5600 -9.3197 -9.3197 -9.3038 -9.3038 -9.0072 -9.0072 -8.9806 -8.9806 -8.8405 -8.8405 -8.7903 -8.7903 -5.2243 -5.2243 -5.1336 -5.1336 -3.8827 -3.8827 -3.8674 -3.8674 -2.7441 -2.7441 -2.5510 -2.5510 -2.0623 -2.0623 -1.9079 -1.9079 -1.7461 -1.7461 -1.5454 -1.5454 -1.0114 -1.0114 -0.9332 -0.9332 -0.7638 -0.7638 -0.7138 -0.7138 -0.2015 -0.2015 -0.0258 -0.0258 0.5883 0.5883 0.6530 0.6530 0.8859 0.8859 0.8908 0.8908 1.2416 1.2416 1.3595 1.3595 1.4556 1.4556 1.5461 1.5461 1.7066 1.7066 1.9883 1.9883 2.1734 2.1734 2.1874 2.1874 2.3204 2.3204 2.4265 2.4265 2.4812 2.4812 2.5319 2.5319 2.6698 2.6698 2.7595 2.7595 2.8734 2.8734 2.9733 2.9733 5.2308 5.2308 5.6999 5.6999 6.3405 6.3405 6.6020 6.6020 6.7253 6.7253 6.8916 6.8916 7.2489 7.2489 7.5078 7.5078 7.5703 7.5703 7.7456 7.7456 7.9670 7.9670 8.1717 8.1717 8.2588 8.2588 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 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 = 0.3333-0.0000-0.0000 ( 29408 PWs) bands (ev): -47.5710 -47.5710 -47.5709 -47.5709 -47.5706 -47.5706 -47.5706 -47.5706 -19.6134 -19.6134 -19.6132 -19.6132 -19.6113 -19.6113 -19.6110 -19.6110 -19.4406 -19.4406 -19.4405 -19.4405 -19.4387 -19.4387 -19.4384 -19.4384 -19.4282 -19.4282 -19.4278 -19.4278 -19.4249 -19.4249 -19.4246 -19.4246 -12.8895 -12.8895 -12.8493 -12.8493 -11.1401 -11.1401 -11.0832 -11.0832 -9.6191 -9.6191 -9.5983 -9.5983 -9.3754 -9.3754 -9.3349 -9.3349 -8.8455 -8.8455 -8.7946 -8.7946 -8.7375 -8.7375 -8.7361 -8.7361 -5.3582 -5.3582 -5.2741 -5.2741 -4.2787 -4.2787 -3.9047 -3.9047 -2.7247 -2.7247 -2.5523 -2.5523 -2.3190 -2.3190 -2.0103 -2.0103 -1.5902 -1.5902 -1.4595 -1.4595 -1.1988 -1.1988 -1.1394 -1.1394 -0.6922 -0.6922 -0.6382 -0.6382 -0.1671 -0.1671 -0.1458 -0.1458 0.7883 0.7883 0.8745 0.8745 1.0487 1.0487 1.1653 1.1653 1.2075 1.2075 1.5252 1.5252 1.6848 1.6848 1.8454 1.8454 1.9180 1.9180 1.9591 1.9591 2.1245 2.1245 2.2194 2.2194 2.2828 2.2828 2.3053 2.3053 2.5585 2.5585 2.5946 2.5946 2.7763 2.7763 2.9523 2.9523 3.0710 3.0710 3.0836 3.0836 5.4147 5.4147 5.6731 5.6731 6.0769 6.0769 6.3701 6.3701 6.3896 6.3896 6.5886 6.5886 7.1800 7.1800 7.2638 7.2638 7.5694 7.5694 7.6661 7.6661 7.8402 7.8402 8.1338 8.1338 8.2740 8.2740 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 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 = 0.3333-0.0000 0.2876 ( 29414 PWs) bands (ev): -47.5710 -47.5710 -47.5709 -47.5709 -47.5706 -47.5706 -47.5706 -47.5706 -19.6134 -19.6134 -19.6132 -19.6132 -19.6113 -19.6113 -19.6110 -19.6110 -19.4406 -19.4406 -19.4405 -19.4405 -19.4387 -19.4387 -19.4384 -19.4384 -19.4281 -19.4281 -19.4278 -19.4278 -19.4249 -19.4249 -19.4246 -19.4246 -12.8770 -12.8770 -12.8566 -12.8566 -11.1435 -11.1435 -11.1149 -11.1149 -9.5855 -9.5855 -9.5750 -9.5750 -9.3688 -9.3688 -9.3422 -9.3422 -8.8439 -8.8439 -8.7935 -8.7935 -8.7459 -8.7459 -8.7302 -8.7302 -5.4025 -5.4025 -5.3537 -5.3537 -4.1652 -4.1652 -3.9759 -3.9759 -2.6627 -2.6627 -2.5714 -2.5714 -2.2473 -2.2473 -2.0987 -2.0987 -1.5493 -1.5493 -1.5038 -1.5038 -1.1500 -1.1500 -1.1365 -1.1365 -0.6787 -0.6787 -0.6390 -0.6390 -0.1537 -0.1537 -0.1057 -0.1057 0.8823 0.8823 0.9400 0.9400 1.0542 1.0542 1.1588 1.1588 1.2835 1.2835 1.3854 1.3854 1.4891 1.4891 1.7430 1.7430 1.8103 1.8103 2.0223 2.0223 2.1410 2.1410 2.2238 2.2238 2.3313 2.3313 2.4247 2.4247 2.6430 2.6430 2.6813 2.6813 2.7645 2.7645 2.9066 2.9066 3.0167 3.0167 3.0211 3.0211 5.2901 5.2901 5.4376 5.4376 6.1892 6.1892 6.3397 6.3397 6.4115 6.4115 6.5108 6.5108 7.2241 7.2241 7.3148 7.3148 7.6367 7.6367 7.7981 7.7981 7.8667 7.8667 8.0109 8.0109 8.2741 8.2741 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 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 0.2920-0.0008 ( 29403 PWs) bands (ev): -47.5710 -47.5710 -47.5709 -47.5709 -47.5706 -47.5706 -47.5706 -47.5706 -19.6133 -19.6133 -19.6132 -19.6132 -19.6113 -19.6113 -19.6110 -19.6110 -19.4406 -19.4406 -19.4405 -19.4405 -19.4387 -19.4387 -19.4385 -19.4385 -19.4281 -19.4281 -19.4278 -19.4278 -19.4249 -19.4249 -19.4246 -19.4246 -12.8785 -12.8785 -12.8497 -12.8497 -11.1178 -11.1178 -11.0756 -11.0756 -9.6056 -9.6056 -9.5915 -9.5915 -9.3633 -9.3633 -9.3326 -9.3326 -8.9184 -8.9184 -8.8765 -8.8765 -8.7868 -8.7868 -8.7651 -8.7651 -5.2401 -5.2401 -5.1789 -5.1789 -4.1327 -4.1327 -3.8492 -3.8492 -2.6994 -2.6994 -2.5742 -2.5742 -2.2371 -2.2371 -1.9150 -1.9150 -1.6848 -1.6848 -1.4859 -1.4859 -1.1681 -1.1681 -1.0698 -1.0698 -0.7362 -0.7362 -0.7024 -0.7024 -0.1631 -0.1631 -0.0742 -0.0742 0.7452 0.7452 0.7838 0.7838 0.8950 0.8950 1.1137 1.1137 1.1409 1.1409 1.3560 1.3560 1.5638 1.5638 1.7681 1.7681 1.8935 1.8935 1.9842 1.9842 2.1538 2.1538 2.2149 2.2149 2.3095 2.3095 2.3897 2.3897 2.4266 2.4266 2.4676 2.4676 2.7486 2.7486 2.7996 2.7996 2.9339 2.9339 3.0029 3.0029 5.4279 5.4279 5.6265 5.6265 6.2221 6.2221 6.4672 6.4672 6.6004 6.6004 6.7524 6.7524 7.3379 7.3379 7.4495 7.4495 7.6078 7.6078 7.9386 7.9386 8.1325 8.1325 8.1520 8.1520 8.3608 8.3608 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 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 0.2920 0.2868 ( 29414 PWs) bands (ev): -47.5710 -47.5710 -47.5709 -47.5709 -47.5706 -47.5706 -47.5706 -47.5706 -19.6134 -19.6134 -19.6132 -19.6132 -19.6113 -19.6113 -19.6110 -19.6110 -19.4406 -19.4406 -19.4405 -19.4405 -19.4387 -19.4387 -19.4385 -19.4385 -19.4281 -19.4281 -19.4278 -19.4278 -19.4249 -19.4249 -19.4246 -19.4246 -12.8653 -12.8653 -12.8577 -12.8577 -11.1170 -11.1170 -11.1100 -11.1100 -9.5821 -9.5821 -9.5769 -9.5769 -9.3486 -9.3486 -9.3287 -9.3287 -8.9225 -8.9225 -8.8777 -8.8777 -8.7832 -8.7832 -8.7637 -8.7637 -5.2801 -5.2801 -5.2727 -5.2727 -4.0303 -4.0303 -3.8901 -3.8901 -2.6303 -2.6303 -2.6162 -2.6162 -2.1711 -2.1711 -1.9862 -1.9862 -1.6433 -1.6433 -1.4976 -1.4976 -1.1360 -1.1360 -1.0480 -1.0480 -0.7783 -0.7783 -0.7413 -0.7413 -0.0904 -0.0904 -0.0677 -0.0677 0.6895 0.6895 0.7100 0.7100 1.0909 1.0909 1.1653 1.1653 1.2166 1.2166 1.4593 1.4593 1.5114 1.5114 1.6101 1.6101 1.7876 1.7876 2.0193 2.0193 2.1413 2.1413 2.2104 2.2104 2.2991 2.2991 2.3805 2.3805 2.4728 2.4728 2.5123 2.5123 2.6955 2.6955 2.7923 2.7923 2.9094 2.9094 2.9400 2.9400 5.3491 5.3491 5.4390 5.4390 6.3106 6.3106 6.4763 6.4763 6.5995 6.5995 6.6882 6.6882 7.3412 7.3412 7.5172 7.5172 7.7474 7.7474 7.9781 7.9781 8.0734 8.0734 8.1444 8.1444 8.4209 8.4209 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 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 0.2920-0.2883 ( 29411 PWs) bands (ev): -47.5710 -47.5710 -47.5709 -47.5709 -47.5706 -47.5706 -47.5706 -47.5706 -19.6134 -19.6134 -19.6132 -19.6132 -19.6113 -19.6113 -19.6111 -19.6111 -19.4406 -19.4406 -19.4405 -19.4405 -19.4387 -19.4387 -19.4385 -19.4385 -19.4281 -19.4281 -19.4278 -19.4278 -19.4249 -19.4249 -19.4246 -19.4246 -12.8725 -12.8725 -12.8505 -12.8505 -11.1345 -11.1345 -11.0911 -11.0911 -9.5917 -9.5917 -9.5823 -9.5823 -9.3443 -9.3443 -9.3229 -9.3229 -8.9167 -8.9167 -8.8810 -8.8810 -8.7802 -8.7802 -8.7640 -8.7640 -5.3108 -5.3108 -5.2471 -5.2471 -4.0268 -4.0268 -3.8845 -3.8845 -2.6954 -2.6954 -2.5711 -2.5711 -2.1315 -2.1315 -2.0082 -2.0082 -1.6006 -1.6006 -1.5221 -1.5221 -1.1636 -1.1636 -1.1594 -1.1594 -0.7185 -0.7185 -0.6858 -0.6858 -0.1354 -0.1354 -0.0445 -0.0445 0.7557 0.7557 0.8823 0.8823 1.0391 1.0391 1.0506 1.0506 1.2330 1.2330 1.3218 1.3218 1.5837 1.5837 1.7170 1.7170 1.8466 1.8466 1.9514 1.9514 2.1488 2.1488 2.1842 2.1842 2.2356 2.2356 2.3459 2.3459 2.4983 2.4983 2.5662 2.5662 2.6678 2.6678 2.7314 2.7314 2.8428 2.8428 2.9428 2.9428 5.3828 5.3828 5.6433 5.6433 6.2588 6.2588 6.4861 6.4861 6.6016 6.6016 6.6193 6.6193 7.4370 7.4370 7.5066 7.5066 7.6661 7.6661 7.7915 7.7915 7.9940 7.9940 8.0681 8.0681 8.5057 8.5057 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 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 = 0.3333-0.5840 0.0015 ( 29386 PWs) bands (ev): -47.5709 -47.5709 -47.5709 -47.5709 -47.5706 -47.5706 -47.5706 -47.5706 -19.6133 -19.6133 -19.6132 -19.6132 -19.6113 -19.6113 -19.6111 -19.6111 -19.4406 -19.4406 -19.4405 -19.4405 -19.4387 -19.4387 -19.4386 -19.4386 -19.4281 -19.4281 -19.4278 -19.4278 -19.4249 -19.4249 -19.4246 -19.4246 -12.8608 -12.8608 -12.8566 -12.8566 -11.0882 -11.0882 -11.0743 -11.0743 -9.5881 -9.5881 -9.5871 -9.5871 -9.3432 -9.3432 -9.3281 -9.3281 -8.9856 -8.9856 -8.9793 -8.9793 -8.8251 -8.8251 -8.7953 -8.7953 -5.1083 -5.1083 -5.1024 -5.1024 -3.8998 -3.8998 -3.8811 -3.8811 -2.6488 -2.6488 -2.6205 -2.6205 -2.0818 -2.0818 -1.8386 -1.8386 -1.7610 -1.7610 -1.5703 -1.5703 -1.0538 -1.0538 -0.9969 -0.9969 -0.8073 -0.8073 -0.7756 -0.7756 -0.1502 -0.1502 -0.0204 -0.0204 0.5916 0.5916 0.5933 0.5933 0.8278 0.8278 0.9283 0.9283 1.1908 1.1908 1.2542 1.2542 1.5292 1.5292 1.5597 1.5597 1.8966 1.8966 1.9799 1.9799 2.1061 2.1061 2.1414 2.1414 2.2389 2.2389 2.3367 2.3367 2.4739 2.4739 2.5249 2.5249 2.7021 2.7021 2.7251 2.7251 2.8678 2.8678 3.0264 3.0264 5.4387 5.4387 5.5463 5.5463 6.4169 6.4169 6.5111 6.5111 6.7614 6.7614 6.8563 6.8563 7.5581 7.5581 7.6594 7.6594 7.7563 7.7563 7.7673 7.7673 8.2587 8.2587 8.4926 8.4926 8.6351 8.6359 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 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 = 0.3333-0.5840 0.2891 ( 29391 PWs) bands (ev): -47.5710 -47.5710 -47.5709 -47.5709 -47.5706 -47.5706 -47.5706 -47.5706 -19.6133 -19.6133 -19.6132 -19.6132 -19.6113 -19.6113 -19.6111 -19.6111 -19.4406 -19.4406 -19.4405 -19.4405 -19.4387 -19.4387 -19.4386 -19.4386 -19.4281 -19.4281 -19.4278 -19.4278 -19.4249 -19.4249 -19.4246 -19.4246 -12.8616 -12.8616 -12.8506 -12.8506 -11.1136 -11.1136 -11.0796 -11.0796 -9.5894 -9.5894 -9.5859 -9.5859 -9.3110 -9.3110 -9.3025 -9.3025 -8.9963 -8.9963 -8.9818 -8.9818 -8.8168 -8.8168 -8.7921 -8.7921 -5.2021 -5.2021 -5.1567 -5.1567 -3.8463 -3.8463 -3.8386 -3.8386 -2.6884 -2.6884 -2.5961 -2.5961 -1.9708 -1.9708 -1.8256 -1.8256 -1.7635 -1.7635 -1.6077 -1.6077 -1.0983 -1.0983 -1.0592 -1.0592 -0.7944 -0.7944 -0.7818 -0.7818 -0.0998 -0.0998 -0.0219 -0.0219 0.5510 0.5510 0.5938 0.5938 0.9300 0.9300 0.9928 0.9928 1.2882 1.2882 1.3987 1.3987 1.5106 1.5106 1.7192 1.7192 1.8128 1.8128 1.9089 1.9089 2.0896 2.0896 2.1580 2.1580 2.2357 2.2357 2.3213 2.3213 2.3602 2.3602 2.4273 2.4273 2.6166 2.6166 2.6600 2.6600 2.8304 2.8304 2.9374 2.9374 5.4077 5.4077 5.6541 5.6541 6.3748 6.3748 6.5470 6.5470 6.7650 6.7650 6.8462 6.8462 7.5803 7.5803 7.6337 7.6337 7.7484 7.7484 7.8619 7.8619 8.1765 8.1765 8.2740 8.2740 8.3472 8.3472 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 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 4.2677 ev ! total energy = -697.51805570 Ry Harris-Foulkes estimate = -697.51805570 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -396.27202900 Ry hartree contribution = 241.95181055 Ry xc contribution = -138.42970488 Ry ewald contribution = -404.76813237 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaPS3.save init_run : 7.98s CPU 8.17s WALL ( 1 calls) electrons : 310.01s CPU 316.34s WALL ( 1 calls) Called by init_run: wfcinit : 7.14s CPU 7.21s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 268.09s CPU 272.53s WALL ( 12 calls) sum_band : 38.45s CPU 39.45s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.14s CPU 0.15s WALL ( 12 calls) newd : 3.22s CPU 4.13s WALL ( 12 calls) mix_rho : 0.15s CPU 0.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.88s WALL ( 350 calls) cegterg : 255.52s CPU 259.76s WALL ( 168 calls) Called by sum_band: sum_band:bec : 3.42s CPU 3.41s WALL ( 168 calls) addusdens : 1.68s CPU 2.44s WALL ( 12 calls) Called by *egterg: h_psi : 173.49s CPU 174.91s WALL ( 771 calls) s_psi : 18.29s CPU 18.37s WALL ( 771 calls) g_psi : 0.18s CPU 0.23s WALL ( 589 calls) cdiaghg : 39.72s CPU 39.90s WALL ( 743 calls) cegterg:over : 11.08s CPU 11.01s WALL ( 589 calls) cegterg:upda : 8.35s CPU 8.35s WALL ( 589 calls) cegterg:last : 3.14s CPU 3.15s WALL ( 168 calls) cdiaghg:chol : 1.47s CPU 1.58s WALL ( 743 calls) cdiaghg:inve : 1.27s CPU 1.26s WALL ( 743 calls) cdiaghg:para : 2.98s CPU 2.91s WALL ( 1486 calls) Called by h_psi: h_psi:vloc : 140.02s CPU 141.30s WALL ( 771 calls) h_psi:vnl : 32.82s CPU 33.04s WALL ( 771 calls) add_vuspsi : 15.70s CPU 15.85s WALL ( 771 calls) General routines calbec : 23.25s CPU 23.32s WALL ( 939 calls) fft : 0.52s CPU 0.54s WALL ( 366 calls) ffts : 0.16s CPU 0.15s WALL ( 96 calls) fftw : 159.99s CPU 161.30s WALL ( 334096 calls) interpolate : 0.28s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 98.60s CPU 99.82s WALL ( 334558 calls) PWSCF : 5m32.18s CPU 5m41.38s WALL This run was terminated on: 7:57:48 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=