Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15: 6:35 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 76 75 20 4295 4209 581 Max 77 76 21 4298 4228 585 Sum 5475 5401 1443 309357 303707 42017 bravais-lattice index = 14 lattice parameter (alat) = 14.7096 a.u. unit-cell volume = 3140.8827 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 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)= 14.709627 celldm(2)= 1.013489 celldm(3)= 1.106115 celldm(4)= 0.096714 celldm(5)= -0.415805 celldm(6)= -0.251056 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.254442 0.981030 0.000000 ) a(3) = ( -0.459928 -0.008771 1.005923 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.259363 0.459481 ) b(2) = ( 0.000000 1.019337 0.008888 ) b(3) = ( 0.000000 0.000000 0.994112 ) 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 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 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 PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion 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 = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3313708), wk = 0.0740741 k( 3) = ( 0.0000000 0.3397790 0.0029627), wk = 0.0740741 k( 4) = ( 0.0000000 0.3397790 0.3343335), wk = 0.0740741 k( 5) = ( 0.0000000 0.3397790 -0.3284080), wk = 0.0740741 k( 6) = ( 0.3333333 0.0864542 0.1531605), wk = 0.0740741 k( 7) = ( 0.3333333 0.0864542 0.4845313), wk = 0.0740741 k( 8) = ( 0.3333333 0.0864542 -0.1782103), wk = 0.0740741 k( 9) = ( 0.3333333 0.4262332 0.1561232), wk = 0.0740741 k( 10) = ( 0.3333333 0.4262332 0.4874940), wk = 0.0740741 k( 11) = ( 0.3333333 0.4262332 -0.1752476), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2533248 0.1501977), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2533248 0.4815685), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2533248 -0.1811730), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 309357 G-vectors FFT dimensions: ( 90, 90, 96) Smooth grid: 303707 G-vectors FFT dimensions: ( 90, 90, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.52 Mb ( 1072, 154) NL pseudopotentials 5.17 Mb ( 536, 632) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4296) G-vector shells 0.03 Mb ( 4296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.08 Mb ( 1072, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.97 Mb ( 632, 2, 154) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.84647, renormalised to 128.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 185.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 49.4 secs total energy = -556.69182652 Ry Harris-Foulkes estimate = -559.31820497 Ry estimated scf accuracy < 3.59220120 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 4.2 total cpu time spent up to now is 84.9 secs total energy = -557.05477941 Ry Harris-Foulkes estimate = -559.42588504 Ry estimated scf accuracy < 5.07893147 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 4.0 total cpu time spent up to now is 113.3 secs total energy = -558.18985810 Ry Harris-Foulkes estimate = -558.35107397 Ry estimated scf accuracy < 0.37576186 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 5.6 total cpu time spent up to now is 141.5 secs total energy = -558.25488138 Ry Harris-Foulkes estimate = -558.26309040 Ry estimated scf accuracy < 0.02275760 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 7.9 total cpu time spent up to now is 187.6 secs total energy = -558.26914586 Ry Harris-Foulkes estimate = -558.27276901 Ry estimated scf accuracy < 0.00832548 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-06, avg # of iterations = 4.8 total cpu time spent up to now is 218.6 secs total energy = -558.27020069 Ry Harris-Foulkes estimate = -558.27149779 Ry estimated scf accuracy < 0.00298362 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.1 total cpu time spent up to now is 244.7 secs total energy = -558.27077090 Ry Harris-Foulkes estimate = -558.27079979 Ry estimated scf accuracy < 0.00005199 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 283.7 secs total energy = -558.27082634 Ry Harris-Foulkes estimate = -558.27084934 Ry estimated scf accuracy < 0.00005737 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-08, avg # of iterations = 2.8 total cpu time spent up to now is 305.7 secs total energy = -558.27082551 Ry Harris-Foulkes estimate = -558.27083136 Ry estimated scf accuracy < 0.00001212 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 340.7 secs total energy = -558.27083521 Ry Harris-Foulkes estimate = -558.27083857 Ry estimated scf accuracy < 0.00001215 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 361.3 secs total energy = -558.27083277 Ry Harris-Foulkes estimate = -558.27083553 Ry estimated scf accuracy < 0.00000553 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 4.0 total cpu time spent up to now is 394.1 secs total energy = -558.27083546 Ry Harris-Foulkes estimate = -558.27083609 Ry estimated scf accuracy < 0.00000219 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 414.8 secs total energy = -558.27083511 Ry Harris-Foulkes estimate = -558.27083552 Ry estimated scf accuracy < 0.00000093 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-10, avg # of iterations = 4.0 total cpu time spent up to now is 446.5 secs total energy = -558.27083554 Ry Harris-Foulkes estimate = -558.27083560 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 1.0 total cpu time spent up to now is 467.2 secs total energy = -558.27083551 Ry Harris-Foulkes estimate = -558.27083555 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-11, avg # of iterations = 3.1 total cpu time spent up to now is 495.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37917 PWs) bands (ev): -18.8982 -18.8982 -18.0064 -18.0064 -17.9167 -17.9167 -16.6462 -16.6462 -15.6486 -15.6486 -15.2858 -15.2858 -15.2186 -15.2186 -15.1725 -15.1725 -14.9517 -14.9517 -14.9289 -14.9289 -14.8589 -14.8589 -14.7939 -14.7939 -9.9587 -9.9587 -9.1271 -9.1271 -9.0036 -9.0036 -8.6420 -8.6420 -6.8739 -6.8739 -6.5714 -6.5714 -6.1819 -6.1819 -5.0822 -5.0822 -3.9143 -3.9143 -3.8991 -3.8991 -3.8203 -3.8203 -3.6880 -3.6880 -3.0631 -3.0631 -2.9311 -2.9311 -2.9248 -2.9248 -2.6473 -2.6473 -2.5966 -2.5966 -2.5048 -2.5048 -2.3550 -2.3550 -2.3196 -2.3196 -2.2886 -2.2886 -2.1827 -2.1827 -2.0887 -2.0887 -1.8170 -1.8170 -1.7663 -1.7663 -1.5978 -1.5978 -1.5000 -1.5000 -1.3175 -1.3175 -0.9929 -0.9929 -0.6818 -0.6818 -0.1883 -0.1883 0.0087 0.0087 0.2721 0.2721 0.4002 0.4002 0.5296 0.5296 0.8254 0.8254 1.1652 1.1652 1.2088 1.2088 1.3873 1.3873 1.6562 1.6562 1.7292 1.7292 1.7878 1.7878 1.8129 1.8129 1.9723 1.9723 2.8094 2.8094 2.8580 2.8580 3.0072 3.0072 3.0786 3.0786 3.1624 3.1624 3.1878 3.1878 3.3664 3.3664 3.4596 3.4596 7.8119 7.8119 8.5070 8.5070 8.6743 8.6743 8.7477 8.7477 8.9776 8.9776 9.1255 9.1255 9.1468 9.1468 9.2866 9.2866 9.4925 9.4925 9.5443 9.5443 9.9081 9.9081 9.9911 9.9911 10.0373 10.0373 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 0.3314 ( 37955 PWs) bands (ev): -18.8973 -18.8973 -18.0066 -18.0066 -17.9183 -17.9183 -16.6457 -16.6457 -15.6460 -15.6460 -15.3295 -15.3295 -15.1781 -15.1781 -15.1664 -15.1664 -14.9399 -14.9399 -14.9044 -14.9044 -14.8692 -14.8692 -14.8253 -14.8253 -9.9669 -9.9669 -9.1432 -9.1432 -8.9822 -8.9822 -8.6106 -8.6106 -6.8816 -6.8816 -6.5972 -6.5972 -6.1958 -6.1958 -5.0857 -5.0857 -3.9151 -3.9151 -3.9031 -3.9031 -3.7984 -3.7984 -3.7344 -3.7344 -3.0620 -3.0620 -2.9344 -2.9344 -2.8975 -2.8975 -2.6401 -2.6401 -2.5995 -2.5995 -2.4991 -2.4991 -2.4532 -2.4532 -2.3389 -2.3389 -2.2659 -2.2659 -2.1958 -2.1958 -2.0579 -2.0579 -1.8625 -1.8625 -1.7498 -1.7498 -1.5545 -1.5545 -1.4442 -1.4442 -1.1697 -1.1697 -0.9788 -0.9788 -0.7100 -0.7100 -0.1069 -0.1069 0.0168 0.0168 0.2592 0.2592 0.3687 0.3687 0.4647 0.4647 0.8060 0.8060 1.1720 1.1720 1.2295 1.2295 1.4144 1.4144 1.6606 1.6606 1.6933 1.6933 1.7486 1.7486 1.7820 1.7820 1.9355 1.9355 2.8196 2.8196 2.8594 2.8594 3.0048 3.0048 3.0408 3.0408 3.1002 3.1002 3.2551 3.2551 3.3193 3.3193 3.4013 3.4013 8.3254 8.3254 8.4611 8.4611 8.7165 8.7165 8.8760 8.8760 8.9153 8.9153 9.0484 9.0484 9.1502 9.1502 9.2887 9.2887 9.4625 9.4625 9.7055 9.7055 9.9230 9.9230 9.9397 9.9397 10.0408 10.0408 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 0.3398 0.0030 ( 37927 PWs) bands (ev): -18.8974 -18.8974 -18.0075 -18.0075 -17.9165 -17.9165 -16.6458 -16.6458 -15.6478 -15.6478 -15.2935 -15.2935 -15.2167 -15.2167 -15.1765 -15.1765 -14.9460 -14.9460 -14.9274 -14.9274 -14.8630 -14.8630 -14.7877 -14.7877 -9.9686 -9.9686 -9.1123 -9.1123 -9.0220 -9.0220 -8.6143 -8.6143 -6.8711 -6.8711 -6.5745 -6.5745 -6.1929 -6.1929 -5.0810 -5.0810 -3.9481 -3.9481 -3.8929 -3.8929 -3.8164 -3.8164 -3.7211 -3.7211 -3.0955 -3.0955 -2.9357 -2.9357 -2.8038 -2.8038 -2.6770 -2.6770 -2.5684 -2.5684 -2.4730 -2.4730 -2.4110 -2.4110 -2.3500 -2.3500 -2.3150 -2.3150 -2.2497 -2.2497 -2.0634 -2.0634 -1.7817 -1.7817 -1.7305 -1.7305 -1.6054 -1.6054 -1.4771 -1.4771 -1.3378 -1.3378 -0.9073 -0.9073 -0.7006 -0.7006 -0.1594 -0.1594 0.0581 0.0581 0.1784 0.1784 0.4377 0.4377 0.5319 0.5319 0.7381 0.7381 1.1861 1.1861 1.2292 1.2292 1.4261 1.4261 1.6689 1.6689 1.7527 1.7527 1.7688 1.7688 1.7891 1.7891 1.8930 1.8930 2.7102 2.7102 2.8942 2.8942 3.0408 3.0408 3.1402 3.1402 3.1651 3.1651 3.1883 3.1883 3.3836 3.3836 3.4063 3.4063 8.2231 8.2231 8.4711 8.4711 8.5987 8.5987 8.7913 8.7913 8.8967 8.8967 8.9547 8.9547 9.1817 9.1817 9.3017 9.3017 9.4903 9.4903 9.5475 9.5475 9.6696 9.6696 9.7752 9.7752 9.9884 9.9884 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 0.3398 0.3343 ( 37935 PWs) bands (ev): -18.8965 -18.8965 -18.0077 -18.0077 -17.9181 -17.9181 -16.6453 -16.6453 -15.6448 -15.6448 -15.3359 -15.3359 -15.1767 -15.1767 -15.1710 -15.1710 -14.9384 -14.9384 -14.8996 -14.8996 -14.8737 -14.8737 -14.8185 -14.8185 -9.9809 -9.9809 -9.1215 -9.1215 -8.9947 -8.9947 -8.5834 -8.5834 -6.9055 -6.9055 -6.5946 -6.5946 -6.2039 -6.2039 -5.0874 -5.0874 -3.9204 -3.9204 -3.8976 -3.8976 -3.8175 -3.8175 -3.7505 -3.7505 -3.1042 -3.1042 -2.9156 -2.9156 -2.7972 -2.7972 -2.6395 -2.6395 -2.5675 -2.5675 -2.5153 -2.5153 -2.4536 -2.4536 -2.3765 -2.3765 -2.3087 -2.3087 -2.2235 -2.2235 -2.0017 -2.0017 -1.8338 -1.8338 -1.6715 -1.6715 -1.6359 -1.6359 -1.4637 -1.4637 -1.2225 -1.2225 -0.8838 -0.8838 -0.7139 -0.7139 -0.0815 -0.0815 0.0610 0.0610 0.1669 0.1669 0.3115 0.3115 0.4810 0.4810 0.7719 0.7719 1.1610 1.1610 1.2531 1.2531 1.4305 1.4305 1.6463 1.6463 1.7032 1.7032 1.7619 1.7619 1.8199 1.8199 1.8736 1.8736 2.7803 2.7803 2.8970 2.8970 2.9823 2.9823 3.0541 3.0541 3.1982 3.1982 3.2306 3.2306 3.3227 3.3227 3.3993 3.3993 8.3001 8.3001 8.3624 8.3624 8.6489 8.6489 8.7922 8.7922 9.0075 9.0075 9.0820 9.0820 9.3386 9.3386 9.4756 9.4756 9.5177 9.5177 9.6538 9.6538 9.7165 9.7165 9.8471 9.8471 9.9631 9.9631 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 0.3398-0.3284 ( 37945 PWs) bands (ev): -18.8965 -18.8965 -18.0077 -18.0077 -17.9181 -17.9181 -16.6453 -16.6453 -15.6446 -15.6446 -15.3343 -15.3343 -15.1811 -15.1811 -15.1700 -15.1700 -14.9351 -14.9351 -14.9017 -14.9017 -14.8718 -14.8718 -14.8202 -14.8202 -9.9812 -9.9812 -9.1238 -9.1238 -8.9900 -8.9900 -8.5834 -8.5834 -6.9090 -6.9090 -6.5980 -6.5980 -6.2001 -6.2001 -5.0897 -5.0897 -3.9304 -3.9304 -3.8929 -3.8929 -3.7966 -3.7966 -3.7631 -3.7631 -3.1028 -3.1028 -2.9012 -2.9012 -2.8205 -2.8205 -2.6282 -2.6282 -2.5396 -2.5396 -2.5016 -2.5016 -2.4598 -2.4598 -2.4092 -2.4092 -2.3353 -2.3353 -2.2188 -2.2188 -2.0142 -2.0142 -1.7699 -1.7699 -1.7252 -1.7252 -1.5743 -1.5743 -1.4756 -1.4756 -1.2425 -1.2425 -0.8779 -0.8779 -0.7166 -0.7166 -0.1002 -0.1002 0.0598 0.0598 0.1895 0.1895 0.2746 0.2746 0.4920 0.4920 0.7636 0.7636 1.1546 1.1546 1.2320 1.2320 1.4136 1.4136 1.6863 1.6863 1.7057 1.7057 1.7791 1.7791 1.8192 1.8192 1.8961 1.8961 2.7514 2.7514 2.8990 2.8990 2.9674 2.9674 3.0817 3.0817 3.1878 3.1878 3.2807 3.2807 3.3089 3.3089 3.3640 3.3640 8.1768 8.1768 8.5153 8.5153 8.6641 8.6641 8.8049 8.8049 8.9866 8.9866 9.1386 9.1386 9.2592 9.2592 9.4345 9.4345 9.5492 9.5492 9.7148 9.7148 9.7762 9.7762 9.8368 9.8368 9.8902 9.8902 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 0.0865 0.1532 ( 37959 PWs) bands (ev): -18.8964 -18.8964 -18.0077 -18.0077 -17.9178 -17.9178 -16.6459 -16.6459 -15.6611 -15.6611 -15.3273 -15.3273 -15.1669 -15.1669 -15.1346 -15.1346 -14.9538 -14.9538 -14.9375 -14.9375 -14.8816 -14.8816 -14.7955 -14.7955 -9.9669 -9.9669 -9.1451 -9.1451 -8.9829 -8.9829 -8.6083 -8.6083 -6.8917 -6.8917 -6.5966 -6.5966 -6.1935 -6.1935 -5.0820 -5.0820 -3.9299 -3.9299 -3.8604 -3.8604 -3.8061 -3.8061 -3.7645 -3.7645 -3.0742 -3.0742 -2.9750 -2.9750 -2.8616 -2.8616 -2.6857 -2.6857 -2.5936 -2.5936 -2.4893 -2.4893 -2.4097 -2.4097 -2.3447 -2.3447 -2.2747 -2.2747 -2.2078 -2.2078 -1.9729 -1.9729 -1.7483 -1.7483 -1.6216 -1.6216 -1.5504 -1.5504 -1.4327 -1.4327 -1.2800 -1.2800 -1.0165 -1.0165 -0.6489 -0.6489 -0.2101 -0.2101 -0.0237 -0.0237 0.2125 0.2125 0.3361 0.3361 0.4070 0.4070 0.8267 0.8267 1.0567 1.0567 1.1936 1.1936 1.4173 1.4173 1.6606 1.6606 1.6998 1.6998 1.7538 1.7538 1.8127 1.8127 1.9302 1.9302 2.8105 2.8105 2.8456 2.8456 3.0312 3.0312 3.0794 3.0794 3.1164 3.1164 3.1817 3.1817 3.3175 3.3175 3.3977 3.3977 8.2404 8.2404 8.5764 8.5764 8.8139 8.8139 8.9516 8.9516 9.0397 9.0397 9.1344 9.1344 9.2280 9.2280 9.4164 9.4164 9.7344 9.7344 9.7936 9.7936 9.9682 9.9682 10.0472 10.0472 10.0672 10.0672 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 0.0865 0.4845 ( 37979 PWs) bands (ev): -18.8959 -18.8959 -18.0080 -18.0080 -17.9184 -17.9184 -16.6460 -16.6460 -15.6576 -15.6576 -15.3604 -15.3604 -15.1447 -15.1447 -15.1141 -15.1141 -14.9456 -14.9456 -14.9372 -14.9372 -14.8662 -14.8662 -14.8323 -14.8323 -9.9670 -9.9670 -9.1427 -9.1427 -8.9811 -8.9811 -8.6085 -8.6085 -6.8771 -6.8771 -6.6041 -6.6041 -6.2044 -6.2044 -5.0860 -5.0860 -3.9419 -3.9419 -3.8681 -3.8681 -3.8097 -3.8097 -3.7559 -3.7559 -3.0769 -3.0769 -2.9655 -2.9655 -2.8784 -2.8784 -2.6928 -2.6928 -2.6102 -2.6102 -2.4723 -2.4723 -2.4158 -2.4158 -2.3753 -2.3753 -2.2842 -2.2842 -2.2218 -2.2218 -1.9565 -1.9565 -1.7582 -1.7582 -1.6132 -1.6132 -1.5520 -1.5520 -1.4087 -1.4087 -1.1447 -1.1447 -0.9839 -0.9839 -0.6754 -0.6754 -0.1408 -0.1408 -0.0510 -0.0510 0.2420 0.2420 0.2769 0.2769 0.3686 0.3686 0.7895 0.7895 1.0460 1.0460 1.2240 1.2240 1.3791 1.3791 1.6145 1.6145 1.7068 1.7068 1.7769 1.7769 1.8079 1.8079 1.9217 1.9217 2.8007 2.8007 2.8875 2.8875 3.0005 3.0005 3.0486 3.0486 3.1353 3.1353 3.2253 3.2253 3.2957 3.2957 3.3716 3.3716 8.4301 8.4301 8.6695 8.6695 8.7353 8.7353 9.0767 9.0767 9.1337 9.1337 9.1713 9.1713 9.2660 9.2660 9.5374 9.5374 9.5603 9.5603 9.7613 9.7613 9.8688 9.8688 9.9428 9.9428 9.9826 9.9826 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 0.0865-0.1782 ( 37949 PWs) bands (ev): -18.8962 -18.8962 -18.0081 -18.0081 -17.9174 -17.9174 -16.6467 -16.6467 -15.6556 -15.6556 -15.3717 -15.3717 -15.1288 -15.1288 -15.1101 -15.1101 -14.9537 -14.9537 -14.9414 -14.9414 -14.8806 -14.8806 -14.8161 -14.8161 -9.9589 -9.9589 -9.1244 -9.1244 -9.0008 -9.0008 -8.6399 -8.6399 -6.8544 -6.8544 -6.5863 -6.5863 -6.2023 -6.2023 -5.0863 -5.0863 -3.9483 -3.9483 -3.8660 -3.8660 -3.7983 -3.7983 -3.7554 -3.7554 -3.0590 -3.0590 -2.9772 -2.9772 -2.8928 -2.8928 -2.7084 -2.7084 -2.6120 -2.6120 -2.4995 -2.4995 -2.4131 -2.4131 -2.3447 -2.3447 -2.2780 -2.2780 -2.2138 -2.2138 -1.9495 -1.9495 -1.7071 -1.7071 -1.6689 -1.6689 -1.5692 -1.5692 -1.4461 -1.4461 -1.1556 -1.1556 -0.9782 -0.9782 -0.6874 -0.6874 -0.1792 -0.1792 -0.0502 -0.0502 0.2370 0.2370 0.3042 0.3042 0.3974 0.3974 0.7780 0.7780 1.0441 1.0441 1.2069 1.2069 1.3013 1.3013 1.6845 1.6845 1.7114 1.7114 1.8096 1.8096 1.8498 1.8498 1.9332 1.9332 2.7567 2.7567 2.9129 2.9129 3.0256 3.0256 3.0666 3.0666 3.1241 3.1241 3.1859 3.1859 3.3477 3.3477 3.4136 3.4136 8.1934 8.1934 8.5025 8.5025 8.9185 8.9185 8.9549 8.9549 9.0954 9.0954 9.1850 9.1850 9.3080 9.3080 9.4770 9.4770 9.6184 9.6184 9.8055 9.8055 9.9693 9.9693 10.0623 10.0623 10.0802 10.0802 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 0.4262 0.1561 ( 37977 PWs) bands (ev): -18.8959 -18.8959 -18.0082 -18.0082 -17.9177 -17.9177 -16.6454 -16.6454 -15.6628 -15.6628 -15.3354 -15.3354 -15.1674 -15.1674 -15.1351 -15.1351 -14.9466 -14.9466 -14.9388 -14.9388 -14.8788 -14.8788 -14.7938 -14.7938 -9.9750 -9.9750 -9.1317 -9.1317 -8.9961 -8.9961 -8.5815 -8.5815 -6.9108 -6.9108 -6.5999 -6.5999 -6.1959 -6.1959 -5.0832 -5.0832 -3.9397 -3.9397 -3.8970 -3.8970 -3.7953 -3.7953 -3.7537 -3.7537 -3.1091 -3.1091 -2.9298 -2.9298 -2.8168 -2.8168 -2.6670 -2.6670 -2.5734 -2.5734 -2.4501 -2.4501 -2.4007 -2.4007 -2.3713 -2.3713 -2.2953 -2.2953 -2.2304 -2.2304 -2.0172 -2.0172 -1.7599 -1.7599 -1.6750 -1.6750 -1.5372 -1.5372 -1.4562 -1.4562 -1.2954 -1.2954 -0.9008 -0.9008 -0.6523 -0.6523 -0.1727 -0.1727 0.0149 0.0149 0.1320 0.1320 0.3531 0.3531 0.4602 0.4602 0.7202 0.7202 1.0728 1.0728 1.1743 1.1743 1.4289 1.4289 1.6645 1.6645 1.7037 1.7037 1.7365 1.7365 1.8400 1.8400 1.8941 1.8941 2.7513 2.7513 2.8642 2.8642 2.9841 2.9841 3.1120 3.1120 3.1498 3.1498 3.2605 3.2605 3.3244 3.3244 3.3721 3.3721 8.4149 8.4149 8.4480 8.4480 8.7975 8.7975 8.9010 8.9010 9.0887 9.0887 9.2166 9.2166 9.2962 9.2962 9.4547 9.4547 9.4947 9.4947 9.6589 9.6589 9.7549 9.7549 9.8603 9.8603 10.0931 10.0932 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 0.4262 0.4875 ( 37983 PWs) bands (ev): -18.8954 -18.8954 -18.0084 -18.0084 -17.9183 -17.9183 -16.6455 -16.6455 -15.6590 -15.6590 -15.3674 -15.3674 -15.1444 -15.1444 -15.1174 -15.1174 -14.9451 -14.9451 -14.9310 -14.9310 -14.8631 -14.8631 -14.8312 -14.8312 -9.9791 -9.9791 -9.1227 -9.1227 -8.9886 -8.9886 -8.5822 -8.5822 -6.9229 -6.9229 -6.6002 -6.6002 -6.2051 -6.2051 -5.0898 -5.0898 -3.9365 -3.9365 -3.8845 -3.8845 -3.7988 -3.7988 -3.7598 -3.7598 -3.1220 -3.1220 -2.9158 -2.9158 -2.8282 -2.8282 -2.6462 -2.6462 -2.5701 -2.5701 -2.4613 -2.4613 -2.4417 -2.4417 -2.3829 -2.3829 -2.3069 -2.3069 -2.2081 -2.2081 -1.9992 -1.9992 -1.7366 -1.7366 -1.6513 -1.6513 -1.5907 -1.5907 -1.4504 -1.4504 -1.1990 -1.1990 -0.8567 -0.8567 -0.6917 -0.6917 -0.0884 -0.0884 0.0148 0.0148 0.1148 0.1148 0.2102 0.2102 0.4372 0.4372 0.7499 0.7499 1.0467 1.0467 1.1689 1.1689 1.3754 1.3754 1.6688 1.6688 1.6994 1.6994 1.7841 1.7841 1.8468 1.8468 1.9109 1.9109 2.8143 2.8143 2.8500 2.8500 2.9471 2.9471 3.0567 3.0567 3.2086 3.2086 3.2775 3.2775 3.3102 3.3102 3.3539 3.3539 8.3476 8.3476 8.4965 8.4965 8.5953 8.5953 8.8630 8.8630 9.2426 9.2426 9.4055 9.4055 9.5077 9.5077 9.5913 9.5913 9.6763 9.6763 9.8263 9.8263 9.8856 9.8856 9.9468 9.9468 9.9714 9.9714 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 0.4262-0.1752 ( 37963 PWs) bands (ev): -18.8957 -18.8957 -18.0085 -18.0085 -17.9173 -17.9173 -16.6462 -16.6462 -15.6574 -15.6574 -15.3785 -15.3785 -15.1286 -15.1286 -15.1113 -15.1113 -14.9572 -14.9572 -14.9332 -14.9332 -14.8792 -14.8792 -14.8128 -14.8128 -9.9667 -9.9667 -9.1085 -9.1085 -9.0189 -9.0189 -8.6133 -8.6133 -6.8698 -6.8698 -6.5854 -6.5854 -6.2093 -6.2093 -5.0848 -5.0848 -3.9534 -3.9534 -3.8891 -3.8891 -3.8107 -3.8107 -3.7432 -3.7432 -3.1090 -3.1090 -2.9168 -2.9168 -2.8404 -2.8404 -2.6981 -2.6981 -2.6180 -2.6180 -2.4631 -2.4631 -2.4296 -2.4296 -2.3652 -2.3652 -2.2797 -2.2797 -2.1942 -2.1942 -2.0002 -2.0002 -1.7821 -1.7821 -1.6353 -1.6353 -1.5709 -1.5709 -1.4955 -1.4955 -1.1715 -1.1715 -0.8564 -0.8564 -0.6982 -0.6982 -0.1348 -0.1348 0.0056 0.0056 0.1837 0.1837 0.2619 0.2619 0.4607 0.4607 0.6957 0.6957 1.0631 1.0631 1.2208 1.2208 1.3232 1.3232 1.6590 1.6590 1.7056 1.7056 1.8061 1.8061 1.8611 1.8611 1.8702 1.8702 2.7397 2.7397 2.8794 2.8794 3.0038 3.0038 3.1049 3.1049 3.1772 3.1772 3.2460 3.2460 3.3420 3.3420 3.3811 3.3811 8.2576 8.2576 8.5136 8.5136 8.8751 8.8751 8.9922 8.9922 9.0878 9.0878 9.2738 9.2738 9.3178 9.3178 9.4461 9.4461 9.5357 9.5357 9.7015 9.7015 9.7804 9.7804 9.9223 9.9223 9.9962 9.9963 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 = 0.3333-0.2533 0.1502 ( 37970 PWs) bands (ev): -18.8962 -18.8962 -18.0074 -18.0074 -17.9178 -17.9178 -16.6452 -16.6452 -15.6647 -15.6647 -15.3400 -15.3400 -15.1677 -15.1677 -15.1289 -15.1289 -14.9455 -14.9455 -14.9377 -14.9377 -14.8784 -14.8784 -14.7963 -14.7963 -9.9733 -9.9733 -9.1334 -9.1334 -8.9909 -8.9909 -8.5826 -8.5826 -6.9320 -6.9320 -6.5992 -6.5992 -6.1891 -6.1891 -5.0855 -5.0855 -3.9121 -3.9121 -3.8887 -3.8887 -3.8008 -3.8008 -3.7549 -3.7549 -3.1047 -3.1047 -2.9113 -2.9113 -2.8322 -2.8322 -2.6220 -2.6220 -2.5467 -2.5467 -2.4879 -2.4879 -2.4103 -2.4103 -2.3314 -2.3314 -2.3001 -2.3001 -2.2548 -2.2548 -2.0324 -2.0324 -1.7724 -1.7724 -1.7454 -1.7454 -1.5468 -1.5468 -1.4895 -1.4895 -1.2425 -1.2425 -0.8911 -0.8911 -0.6684 -0.6684 -0.1622 -0.1622 0.0246 0.0246 0.1487 0.1487 0.3563 0.3563 0.4917 0.4917 0.6914 0.6914 1.0544 1.0544 1.1424 1.1424 1.4063 1.4063 1.6585 1.6585 1.7102 1.7102 1.7604 1.7604 1.8189 1.8189 1.9710 1.9710 2.7633 2.7633 2.8717 2.8717 2.9839 2.9839 3.0879 3.0879 3.1425 3.1425 3.2413 3.2413 3.3465 3.3465 3.3768 3.3768 8.2848 8.2848 8.5829 8.5829 8.6519 8.6519 8.8392 8.8392 9.0395 9.0395 9.2157 9.2157 9.3660 9.3660 9.4396 9.4396 9.6329 9.6329 9.6781 9.6781 9.9182 9.9182 9.9332 9.9332 10.1904 10.1906 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 = 0.3333-0.2533 0.4816 ( 37931 PWs) bands (ev): -18.8956 -18.8956 -18.0077 -18.0077 -17.9184 -17.9184 -16.6453 -16.6453 -15.6615 -15.6615 -15.3709 -15.3709 -15.1442 -15.1442 -15.1110 -15.1110 -14.9413 -14.9413 -14.9338 -14.9338 -14.8641 -14.8641 -14.8322 -14.8322 -9.9732 -9.9732 -9.1285 -9.1285 -8.9938 -8.9938 -8.5827 -8.5827 -6.9141 -6.9141 -6.6036 -6.6036 -6.2038 -6.2038 -5.0870 -5.0870 -3.9286 -3.9286 -3.8851 -3.8851 -3.8039 -3.8039 -3.7570 -3.7570 -3.1134 -3.1134 -2.9204 -2.9204 -2.8153 -2.8153 -2.6739 -2.6739 -2.5526 -2.5526 -2.4591 -2.4591 -2.4239 -2.4239 -2.3790 -2.3790 -2.3145 -2.3145 -2.2319 -2.2319 -1.9962 -1.9962 -1.7913 -1.7913 -1.6948 -1.6948 -1.5987 -1.5987 -1.4456 -1.4456 -1.1369 -1.1369 -0.8518 -0.8518 -0.6945 -0.6945 -0.1023 -0.1023 0.0096 0.0096 0.1449 0.1449 0.3192 0.3192 0.4689 0.4689 0.6465 0.6465 1.0447 1.0447 1.2086 1.2086 1.3869 1.3869 1.6296 1.6296 1.7052 1.7052 1.7538 1.7538 1.7975 1.7975 1.9394 1.9394 2.8057 2.8057 2.8575 2.8575 3.0112 3.0112 3.0428 3.0428 3.1596 3.1596 3.2506 3.2506 3.3318 3.3318 3.3608 3.3608 8.4730 8.4730 8.5931 8.5931 8.6132 8.6132 8.8267 8.8267 9.0737 9.0737 9.1554 9.1554 9.3554 9.3554 9.5337 9.5337 9.5863 9.5863 9.7426 9.7426 9.8917 9.8917 9.9566 9.9566 10.0759 10.0759 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 = 0.3333-0.2533-0.1812 ( 37978 PWs) bands (ev): -18.8960 -18.8960 -18.0077 -18.0077 -17.9174 -17.9174 -16.6460 -16.6460 -15.6596 -15.6596 -15.3823 -15.3823 -15.1237 -15.1237 -15.1098 -15.1098 -14.9519 -14.9519 -14.9391 -14.9391 -14.8774 -14.8774 -14.8149 -14.8149 -9.9646 -9.9646 -9.1076 -9.1076 -9.0183 -9.0183 -8.6147 -8.6147 -6.8888 -6.8888 -6.5812 -6.5812 -6.2051 -6.2051 -5.0845 -5.0845 -3.9194 -3.9194 -3.8930 -3.8930 -3.8051 -3.8051 -3.7530 -3.7530 -3.0992 -3.0992 -2.9210 -2.9210 -2.8352 -2.8352 -2.6666 -2.6666 -2.6020 -2.6020 -2.4921 -2.4921 -2.4416 -2.4416 -2.3636 -2.3636 -2.2510 -2.2510 -2.1877 -2.1877 -2.0088 -2.0088 -1.7920 -1.7920 -1.6988 -1.6988 -1.6599 -1.6599 -1.4869 -1.4869 -1.1188 -1.1188 -0.8608 -0.8608 -0.7128 -0.7128 -0.0949 -0.0949 0.0210 0.0210 0.1624 0.1624 0.3184 0.3184 0.4818 0.4818 0.6592 0.6592 1.0645 1.0645 1.1950 1.1950 1.3129 1.3129 1.6703 1.6703 1.6905 1.6905 1.7848 1.7848 1.8347 1.8347 1.9347 1.9347 2.8144 2.8144 2.8306 2.8306 2.9814 2.9814 3.1041 3.1041 3.1746 3.1746 3.2656 3.2656 3.3235 3.3235 3.3961 3.3961 8.2604 8.2604 8.4044 8.4044 8.7998 8.7998 8.9423 8.9423 9.0897 9.0897 9.1796 9.1796 9.3800 9.3800 9.4879 9.4879 9.6387 9.6387 9.6590 9.6590 9.9059 9.9059 9.9802 9.9802 10.0922 10.0922 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 6.5750 ev ! total energy = -558.27083554 Ry Harris-Foulkes estimate = -558.27083555 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -345.60482495 Ry hartree contribution = 228.69313959 Ry xc contribution = -124.58706574 Ry ewald contribution = -316.77208445 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file CsPSO2.save init_run : 9.30s CPU 9.62s WALL ( 1 calls) electrons : 474.86s CPU 483.66s WALL ( 1 calls) Called by init_run: wfcinit : 7.79s CPU 7.94s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 412.48s CPU 418.59s WALL ( 16 calls) sum_band : 52.55s CPU 53.93s WALL ( 16 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 17 calls) v_h : 0.01s CPU 0.02s WALL ( 17 calls) v_xc : 0.23s CPU 0.23s WALL ( 17 calls) newd : 9.35s CPU 10.69s WALL ( 17 calls) mix_rho : 0.27s CPU 0.27s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.67s CPU 1.71s WALL ( 462 calls) cegterg : 384.18s CPU 390.00s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.67s CPU 2.67s WALL ( 224 calls) addusdens : 2.28s CPU 3.29s WALL ( 16 calls) Called by *egterg: h_psi : 269.39s CPU 271.77s WALL ( 1078 calls) s_psi : 24.58s CPU 24.57s WALL ( 1078 calls) g_psi : 0.43s CPU 0.47s WALL ( 840 calls) cdiaghg : 47.46s CPU 47.65s WALL ( 1064 calls) cegterg:over : 18.85s CPU 18.82s WALL ( 840 calls) cegterg:upda : 17.19s CPU 17.09s WALL ( 840 calls) cegterg:last : 5.41s CPU 5.41s WALL ( 228 calls) cdiaghg:chol : 2.38s CPU 2.44s WALL ( 1064 calls) cdiaghg:inve : 1.95s CPU 1.94s WALL ( 1064 calls) cdiaghg:para : 3.66s CPU 3.81s WALL ( 2128 calls) Called by h_psi: h_psi:vloc : 212.22s CPU 214.38s WALL ( 1078 calls) h_psi:vnl : 55.96s CPU 56.21s WALL ( 1078 calls) add_vuspsi : 29.39s CPU 29.60s WALL ( 1078 calls) General routines calbec : 35.55s CPU 35.61s WALL ( 1302 calls) fft : 0.91s CPU 0.92s WALL ( 511 calls) ffts : 0.15s CPU 0.17s WALL ( 132 calls) fftw : 237.00s CPU 239.68s WALL ( 471308 calls) interpolate : 0.33s CPU 0.34s WALL ( 132 calls) Parallel routines fft_scatter : 104.75s CPU 105.70s WALL ( 471951 calls) PWSCF : 8m19.77s CPU 8m32.91s WALL This run was terminated on: 15:15: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=