Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 185 47 14 5943 765 128 Max 186 48 15 5946 778 131 Sum 6675 1713 527 213999 27777 4635 bravais-lattice index = 14 lattice parameter (alat) = 11.7965 a.u. unit-cell volume = 784.6975 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.796490 celldm(2)= 1.000000 celldm(3)= 0.506773 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.332064 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.332064 0.943257 0.000000 ) a(3) = ( 0.000000 0.000000 0.506773 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.352040 -0.000000 ) b(2) = ( 0.000000 1.060157 -0.000000 ) b(3) = ( 0.000000 0.000000 1.973268 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Cd 12.00 112.41100 Cd( 1.00) Pt 10.00 195.08400 Pt( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2818955), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5637909), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8456864), wk = 0.0178571 k( 5) = ( 0.0000000 0.2650392 -0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2650392 0.2818955), wk = 0.0357143 k( 7) = ( 0.0000000 0.2650392 0.5637909), wk = 0.0357143 k( 8) = ( 0.0000000 0.2650392 0.8456864), wk = 0.0357143 k( 9) = ( 0.0000000 -0.5300784 0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 -0.5300784 0.2818955), wk = 0.0178571 k( 11) = ( 0.0000000 -0.5300784 0.5637909), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5300784 0.8456864), wk = 0.0178571 k( 13) = ( 0.2500000 0.0880100 -0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 0.0880100 0.2818955), wk = 0.0357143 k( 15) = ( 0.2500000 0.0880100 0.5637909), wk = 0.0357143 k( 16) = ( 0.2500000 0.0880100 0.8456864), wk = 0.0357143 k( 17) = ( 0.2500000 0.3530492 -0.0000000), wk = 0.0178571 k( 18) = ( 0.2500000 0.3530492 0.2818955), wk = 0.0357143 k( 19) = ( 0.2500000 0.3530492 0.5637909), wk = 0.0357143 k( 20) = ( 0.2500000 0.3530492 0.8456864), wk = 0.0357143 k( 21) = ( 0.2500000 -0.4420683 0.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 -0.4420683 0.2818955), wk = 0.0357143 k( 23) = ( 0.2500000 -0.4420683 0.5637909), wk = 0.0357143 k( 24) = ( 0.2500000 -0.4420683 0.8456864), wk = 0.0357143 k( 25) = ( 0.2500000 -0.1770291 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2500000 -0.1770291 0.2818955), wk = 0.0357143 k( 27) = ( 0.2500000 -0.1770291 0.5637909), wk = 0.0357143 k( 28) = ( 0.2500000 -0.1770291 0.8456864), wk = 0.0357143 k( 29) = ( -0.5000000 -0.1760201 0.0000000), wk = 0.0089286 k( 30) = ( -0.5000000 -0.1760201 0.2818955), wk = 0.0178571 k( 31) = ( -0.5000000 -0.1760201 0.5637909), wk = 0.0178571 k( 32) = ( -0.5000000 -0.1760201 0.8456864), wk = 0.0178571 k( 33) = ( -0.5000000 0.0890191 0.0000000), wk = 0.0178571 k( 34) = ( -0.5000000 0.0890191 0.2818955), wk = 0.0357143 k( 35) = ( -0.5000000 0.0890191 0.5637909), wk = 0.0357143 k( 36) = ( -0.5000000 0.0890191 0.8456864), wk = 0.0357143 k( 37) = ( -0.5000000 -0.7060984 0.0000000), wk = 0.0089286 k( 38) = ( -0.5000000 -0.7060984 0.2818955), wk = 0.0178571 k( 39) = ( -0.5000000 -0.7060984 0.5637909), wk = 0.0178571 k( 40) = ( -0.5000000 -0.7060984 0.8456864), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0357143 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0357143 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0357143 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0178571 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0178571 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0178571 k( 13) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0178571 k( 14) = ( 0.2500000 0.0000000 0.1428571), wk = 0.0357143 k( 15) = ( 0.2500000 0.0000000 0.2857143), wk = 0.0357143 k( 16) = ( 0.2500000 0.0000000 0.4285714), wk = 0.0357143 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0178571 k( 18) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0357143 k( 19) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0357143 k( 20) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0357143 k( 21) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0178571 k( 22) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0357143 k( 23) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0357143 k( 24) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0357143 k( 25) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2500000 -0.2500000 0.1428571), wk = 0.0357143 k( 27) = ( 0.2500000 -0.2500000 0.2857143), wk = 0.0357143 k( 28) = ( 0.2500000 -0.2500000 0.4285714), wk = 0.0357143 k( 29) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0089286 k( 30) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0178571 k( 31) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0178571 k( 32) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0178571 k( 33) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0178571 k( 34) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0357143 k( 35) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0357143 k( 36) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0357143 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 213999 G-vectors FFT dimensions: ( 96, 96, 50) Smooth grid: 27777 G-vectors FFT dimensions: ( 50, 50, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 206, 50) NL pseudopotentials 0.21 Mb ( 103, 136) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 5945) G-vector shells 0.02 Mb ( 2977) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 206, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 41.99561, renormalised to 42.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 2.3 total cpu time spent up to now is 13.1 secs total energy = -295.30849113 Ry Harris-Foulkes estimate = -295.50324880 Ry estimated scf accuracy < 0.26711875 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 3.8 total cpu time spent up to now is 19.2 secs total energy = -295.26521431 Ry Harris-Foulkes estimate = -295.69390990 Ry estimated scf accuracy < 1.19352156 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 3.4 total cpu time spent up to now is 24.2 secs total energy = -295.34418866 Ry Harris-Foulkes estimate = -295.52145603 Ry estimated scf accuracy < 1.19886435 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 1.4 total cpu time spent up to now is 27.9 secs total energy = -295.44483602 Ry Harris-Foulkes estimate = -295.45701670 Ry estimated scf accuracy < 0.10959614 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 31.5 secs total energy = -295.44955961 Ry Harris-Foulkes estimate = -295.45213184 Ry estimated scf accuracy < 0.02570530 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 1.3 total cpu time spent up to now is 35.2 secs total energy = -295.45082105 Ry Harris-Foulkes estimate = -295.45225357 Ry estimated scf accuracy < 0.01285472 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.7 total cpu time spent up to now is 39.0 secs total energy = -295.45185769 Ry Harris-Foulkes estimate = -295.45199085 Ry estimated scf accuracy < 0.00079046 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 5.5 total cpu time spent up to now is 46.3 secs total energy = -295.45238696 Ry Harris-Foulkes estimate = -295.45244764 Ry estimated scf accuracy < 0.00041386 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-07, avg # of iterations = 1.3 total cpu time spent up to now is 49.9 secs total energy = -295.45237514 Ry Harris-Foulkes estimate = -295.45240090 Ry estimated scf accuracy < 0.00011297 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 2.8 total cpu time spent up to now is 54.7 secs total energy = -295.45235440 Ry Harris-Foulkes estimate = -295.45241789 Ry estimated scf accuracy < 0.00024682 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 2.0 total cpu time spent up to now is 59.1 secs total energy = -295.45238795 Ry Harris-Foulkes estimate = -295.45238977 Ry estimated scf accuracy < 0.00000630 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.7 total cpu time spent up to now is 63.7 secs total energy = -295.45238915 Ry Harris-Foulkes estimate = -295.45238944 Ry estimated scf accuracy < 0.00000104 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 67.6 secs total energy = -295.45238919 Ry Harris-Foulkes estimate = -295.45238929 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-10, avg # of iterations = 2.3 total cpu time spent up to now is 71.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -2.2978 -2.2978 -2.0247 -2.0247 -1.4589 -1.4589 -1.3611 -1.3611 -1.2228 -1.2228 0.9049 0.9049 3.0091 3.0091 3.2426 3.2426 3.4330 3.4330 3.9312 3.9312 4.0968 4.0968 4.1378 4.1378 5.1670 5.1670 5.3721 5.3721 5.4991 5.4991 5.6002 5.6002 5.7503 5.7503 5.8951 5.8951 6.1885 6.1885 6.3340 6.3340 6.5336 6.5336 6.6704 6.6704 6.8802 6.8803 7.4031 7.4031 7.6659 7.6659 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 0.9155 0.9155 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 0.2819 ( 3472 PWs) bands (ev): -2.2050 -2.2050 -2.0236 -2.0236 -1.4725 -1.4725 -1.3455 -1.3455 -1.2816 -1.2816 1.2521 1.2521 3.2934 3.2934 3.5862 3.5862 3.6988 3.6988 4.0156 4.0156 4.1574 4.1574 4.1884 4.1884 5.0268 5.0268 5.1599 5.1599 5.4128 5.4128 5.4676 5.4676 5.5747 5.5747 5.6148 5.6148 5.9351 5.9351 5.9861 5.9861 6.2203 6.2203 7.4035 7.4035 7.5098 7.5098 7.7252 7.7252 7.7640 7.7640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5638 ( 3468 PWs) bands (ev): -2.0989 -2.0989 -2.0310 -2.0310 -1.3999 -1.3999 -1.3964 -1.3964 -1.3096 -1.3096 2.2367 2.2367 3.8336 3.8336 4.0559 4.0559 4.0981 4.0981 4.1256 4.1256 4.1559 4.1559 4.2235 4.2235 4.8463 4.8463 5.0607 5.0607 5.1596 5.1596 5.4347 5.4347 5.5262 5.5262 5.6577 5.6577 5.7679 5.7679 5.8846 5.8846 6.0681 6.0681 7.6889 7.6889 7.9127 7.9127 9.0245 9.0245 9.0607 9.0607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8457 ( 3454 PWs) bands (ev): -2.1138 -2.1138 -2.0492 -2.0492 -1.4758 -1.4758 -1.2830 -1.2830 -1.2329 -1.2329 3.5201 3.5201 3.8499 3.8499 3.9969 3.9969 4.0588 4.0588 4.1093 4.1093 4.1737 4.1737 4.3120 4.3120 4.8435 4.8435 5.0982 5.0982 5.1308 5.1308 5.2917 5.2917 5.6519 5.6519 5.7279 5.7279 5.8264 5.8264 6.3556 6.3556 6.6424 6.6424 8.1127 8.1127 8.8004 8.8004 9.1599 9.1599 10.6846 10.6847 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 0.6893 0.6893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2650-0.0000 ( 3471 PWs) bands (ev): -2.2970 -2.2970 -2.0195 -2.0195 -1.4578 -1.4578 -1.3534 -1.3534 -1.2206 -1.2206 1.2018 1.2018 2.8853 2.8853 3.2314 3.2314 3.4799 3.4799 3.9807 3.9807 4.0833 4.0833 4.1573 4.1573 4.6830 4.6830 5.1047 5.1047 5.5034 5.5034 5.5081 5.5081 5.6043 5.6043 5.7485 5.7485 5.8836 5.8836 6.1245 6.1245 6.2548 6.2548 6.4128 6.4128 6.8218 6.8218 7.3440 7.3440 8.3233 8.3233 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 0.9997 0.9997 0.0322 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2650 0.2819 ( 3473 PWs) bands (ev): -2.2046 -2.2046 -2.0200 -2.0200 -1.4727 -1.4727 -1.3397 -1.3397 -1.2811 -1.2811 1.5452 1.5452 3.2068 3.2068 3.5736 3.5736 3.7423 3.7423 4.0486 4.0486 4.1501 4.1501 4.1836 4.1836 4.6546 4.6546 4.9668 4.9668 5.2160 5.2160 5.4530 5.4530 5.5925 5.5925 5.6507 5.6507 5.8348 5.8348 5.9296 5.9296 6.0432 6.0432 6.4752 6.4752 7.1590 7.1590 7.7067 7.7067 8.7508 8.7508 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2650 0.5638 ( 3479 PWs) bands (ev): -2.1006 -2.1006 -2.0306 -2.0306 -1.4034 -1.4034 -1.3962 -1.3962 -1.3073 -1.3073 2.4925 2.4925 3.7815 3.7815 3.9947 3.9947 4.0634 4.0634 4.1128 4.1128 4.1663 4.1663 4.2830 4.2830 4.7133 4.7133 5.0545 5.0545 5.1389 5.1389 5.4367 5.4367 5.5494 5.5494 5.6284 5.6284 5.7550 5.7550 5.8830 5.8830 6.0078 6.0078 6.7823 6.7823 7.6282 7.6282 8.4562 8.4562 9.8551 9.8551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2650 0.8457 ( 3480 PWs) bands (ev): -2.1176 -2.1176 -2.0510 -2.0510 -1.4797 -1.4797 -1.2834 -1.2834 -1.2338 -1.2338 3.5648 3.5648 3.8106 3.8106 3.8865 3.8865 4.0038 4.0038 4.0883 4.0883 4.1593 4.1593 4.4408 4.4408 4.9078 4.9078 5.0586 5.0586 5.2660 5.2660 5.5376 5.5376 5.6873 5.6873 5.8073 5.8073 5.8899 5.8899 6.2263 6.2263 6.6447 6.6447 7.8862 7.8862 8.2988 8.2988 8.9437 8.9437 9.9208 9.9209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5301 0.0000 ( 3462 PWs) bands (ev): -2.2962 -2.2962 -2.0145 -2.0145 -1.4568 -1.4568 -1.3457 -1.3457 -1.2185 -1.2185 1.8979 1.8979 2.1727 2.1727 3.2812 3.2812 3.5765 3.5765 4.0081 4.0081 4.0810 4.0810 4.2571 4.2571 4.2990 4.2990 4.8077 4.8077 5.1267 5.1267 5.5261 5.5261 5.6523 5.6523 5.7038 5.7038 5.7383 5.7383 6.1379 6.1379 6.1871 6.1871 6.2767 6.2767 6.5946 6.5946 7.4285 7.4285 9.5800 9.5800 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5301 0.2819 ( 3472 PWs) bands (ev): -2.2041 -2.2041 -2.0165 -2.0165 -1.4729 -1.4729 -1.3337 -1.3337 -1.2809 -1.2809 2.1907 2.1907 2.5729 2.5729 3.6257 3.6257 3.8459 3.8459 4.0663 4.0663 4.1494 4.1494 4.2425 4.2425 4.2881 4.2881 4.7754 4.7754 4.9617 4.9617 5.4708 5.4708 5.6167 5.6167 5.6824 5.6824 5.7835 5.7835 5.9073 5.9073 6.0589 6.0589 6.1710 6.1710 6.9131 6.9131 7.5480 7.5480 9.9497 9.9497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5301 0.5638 ( 3488 PWs) bands (ev): -2.1023 -2.1023 -2.0301 -2.0301 -1.4071 -1.4071 -1.3955 -1.3955 -1.3052 -1.3052 2.9604 2.9604 3.4868 3.4868 3.9649 3.9649 4.0125 4.0125 4.1209 4.1209 4.1644 4.1644 4.3780 4.3780 4.4466 4.4466 5.0403 5.0403 5.1351 5.1351 5.4305 5.4305 5.5786 5.5786 5.6419 5.6419 5.7043 5.7043 5.7882 5.7882 6.2015 6.2015 6.2761 6.2761 7.5657 7.5657 7.9769 7.9769 10.9850 10.9850 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5301 0.8457 ( 3474 PWs) bands (ev): -2.1216 -2.1216 -2.0525 -2.0525 -1.4836 -1.4836 -1.2839 -1.2839 -1.2344 -1.2344 3.5949 3.5949 3.6727 3.6727 3.8544 3.8544 4.0222 4.0222 4.0551 4.0551 4.1631 4.1631 4.7307 4.7307 4.8821 4.8821 5.1017 5.1017 5.3561 5.3561 5.5679 5.5679 5.6504 5.6504 5.7451 5.7451 6.1923 6.1923 6.2717 6.2717 6.6105 6.6105 7.1863 7.1863 8.5594 8.5594 9.1079 9.1079 9.2023 9.2023 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0880-0.0000 ( 3471 PWs) bands (ev): -2.2970 -2.2970 -2.0195 -2.0195 -1.4578 -1.4578 -1.3534 -1.3534 -1.2206 -1.2206 1.2018 1.2018 2.8853 2.8853 3.2314 3.2314 3.4799 3.4799 3.9807 3.9807 4.0833 4.0833 4.1573 4.1573 4.6830 4.6830 5.1047 5.1047 5.5034 5.5034 5.5081 5.5081 5.6043 5.6043 5.7485 5.7485 5.8836 5.8836 6.1245 6.1245 6.2548 6.2548 6.4128 6.4128 6.8218 6.8218 7.3440 7.3440 8.3233 8.3233 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 0.9997 0.9997 0.0322 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0880 0.2819 ( 3473 PWs) bands (ev): -2.2046 -2.2046 -2.0200 -2.0200 -1.4727 -1.4727 -1.3397 -1.3397 -1.2811 -1.2811 1.5452 1.5452 3.2068 3.2068 3.5736 3.5736 3.7423 3.7423 4.0486 4.0486 4.1501 4.1501 4.1836 4.1836 4.6546 4.6546 4.9668 4.9668 5.2160 5.2160 5.4530 5.4530 5.5925 5.5925 5.6507 5.6507 5.8348 5.8348 5.9296 5.9296 6.0432 6.0432 6.4752 6.4752 7.1590 7.1590 7.7067 7.7067 8.7508 8.7508 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0880 0.5638 ( 3479 PWs) bands (ev): -2.1006 -2.1006 -2.0306 -2.0306 -1.4034 -1.4034 -1.3962 -1.3962 -1.3073 -1.3073 2.4925 2.4925 3.7815 3.7815 3.9947 3.9947 4.0634 4.0634 4.1128 4.1128 4.1663 4.1663 4.2830 4.2830 4.7133 4.7133 5.0545 5.0545 5.1389 5.1389 5.4367 5.4367 5.5494 5.5494 5.6284 5.6284 5.7550 5.7550 5.8830 5.8830 6.0078 6.0078 6.7823 6.7823 7.6282 7.6282 8.4562 8.4562 9.8551 9.8551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0880 0.8457 ( 3480 PWs) bands (ev): -2.1176 -2.1176 -2.0510 -2.0510 -1.4797 -1.4797 -1.2834 -1.2834 -1.2338 -1.2338 3.5648 3.5648 3.8106 3.8106 3.8865 3.8865 4.0038 4.0038 4.0883 4.0883 4.1593 4.1593 4.4408 4.4408 4.9078 4.9078 5.0586 5.0586 5.2660 5.2660 5.5376 5.5376 5.6873 5.6873 5.8073 5.8073 5.8899 5.8899 6.2263 6.2263 6.6447 6.6447 7.8862 7.8862 8.2988 8.2988 8.9437 8.9437 9.9209 9.9209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3530-0.0000 ( 3480 PWs) bands (ev): -2.2963 -2.2963 -2.0144 -2.0144 -1.4568 -1.4568 -1.3456 -1.3456 -1.2186 -1.2186 1.6637 1.6637 2.8110 2.8110 2.9614 2.9614 3.5178 3.5178 4.0256 4.0256 4.0849 4.0849 4.1689 4.1689 4.3960 4.3960 4.5097 4.5097 5.4002 5.4002 5.5660 5.5660 5.6161 5.6161 5.6860 5.6860 5.7829 5.7829 5.8331 5.8331 6.1690 6.1690 6.3252 6.3252 6.4215 6.4215 8.1410 8.1410 9.3815 9.3815 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 0.9540 0.9540 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3530 0.2819 ( 3484 PWs) bands (ev): -2.2041 -2.2041 -2.0165 -2.0165 -1.4730 -1.4730 -1.3336 -1.3336 -1.2808 -1.2808 1.9976 1.9976 3.1277 3.1277 3.3575 3.3575 3.7734 3.7734 4.0846 4.0846 4.1206 4.1206 4.2098 4.2098 4.4208 4.4208 4.5186 4.5186 5.1101 5.1101 5.4979 5.4979 5.5789 5.5789 5.6579 5.6579 5.7340 5.7340 5.7681 5.7681 6.0221 6.0221 6.3826 6.3826 6.4987 6.4987 8.3679 8.3679 9.8649 9.8649 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 0.2338 0.2338 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3530 0.5638 ( 3490 PWs) bands (ev): -2.1023 -2.1023 -2.0302 -2.0302 -1.4056 -1.4056 -1.3971 -1.3971 -1.3049 -1.3049 2.8700 2.8700 3.6557 3.6557 3.8778 3.8778 4.0588 4.0588 4.1130 4.1130 4.1609 4.1609 4.3916 4.3916 4.7194 4.7194 4.8252 4.8252 5.0755 5.0755 5.4560 5.4560 5.5560 5.5560 5.6038 5.6038 5.6899 5.6899 5.8273 5.8273 6.0202 6.0202 6.6344 6.6344 6.7139 6.7139 8.9609 8.9609 10.8813 10.8813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3530 0.8457 ( 3474 PWs) bands (ev): -2.1212 -2.1212 -2.0529 -2.0529 -1.4836 -1.4836 -1.2838 -1.2838 -1.2347 -1.2347 3.6454 3.6454 3.7168 3.7168 3.8136 3.8136 3.9416 3.9416 4.0260 4.0260 4.1216 4.1216 4.6929 4.6929 5.0221 5.0221 5.1515 5.1515 5.3986 5.3986 5.6142 5.6142 5.6865 5.6865 5.8674 5.8674 5.9055 5.9055 6.1754 6.1754 6.6739 6.6739 7.6467 7.6467 7.8709 7.8709 8.4495 8.4495 9.9103 9.9103 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4421 0.0000 ( 3470 PWs) bands (ev): -2.2959 -2.2959 -2.0118 -2.0118 -1.4561 -1.4561 -1.3420 -1.3420 -1.2175 -1.2175 1.9475 1.9475 2.6019 2.6019 3.1172 3.1172 3.4914 3.4914 3.9475 3.9475 4.0394 4.0394 4.2273 4.2273 4.3470 4.3470 4.5100 4.5100 5.1774 5.1774 5.5517 5.5517 5.6076 5.6076 5.6818 5.6818 5.7741 5.7741 5.8416 5.8416 6.1510 6.1510 6.2128 6.2128 6.3718 6.3718 7.2808 7.2808 9.3374 9.3374 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 0.4036 0.4036 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4421 0.2819 ( 3468 PWs) bands (ev): -2.2043 -2.2043 -2.0151 -2.0151 -1.4735 -1.4735 -1.3314 -1.3314 -1.2816 -1.2816 2.2570 2.2570 2.9658 2.9658 3.4881 3.4881 3.7734 3.7734 4.0261 4.0261 4.0867 4.0867 4.2152 4.2152 4.3262 4.3262 4.5071 4.5071 4.9405 4.9405 5.5358 5.5358 5.5985 5.5985 5.6956 5.6956 5.7278 5.7278 5.8372 5.8372 6.0771 6.0771 6.1972 6.1972 6.4260 6.4260 7.5374 7.5374 9.6851 9.6851 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 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4421 0.5638 ( 3487 PWs) bands (ev): -2.1047 -2.1047 -2.0316 -2.0316 -1.4094 -1.4094 -1.3990 -1.3990 -1.3065 -1.3065 2.9941 2.9941 3.6172 3.6172 3.8121 3.8121 4.0277 4.0277 4.0753 4.0753 4.1504 4.1504 4.4207 4.4207 4.6725 4.6725 4.8866 4.8866 5.1522 5.1522 5.4643 5.4643 5.5442 5.5442 5.6456 5.6456 5.7956 5.7956 5.9288 5.9288 6.2061 6.2061 6.3028 6.3028 6.7598 6.7598 8.1587 8.1587 10.4397 10.4397 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4421 0.8457 ( 3494 PWs) bands (ev): -2.1259 -2.1259 -2.0564 -2.0564 -1.4891 -1.4891 -1.2879 -1.2879 -1.2385 -1.2385 3.4987 3.4987 3.6210 3.6210 3.7234 3.7234 3.9148 3.9148 3.9640 3.9640 4.1747 4.1747 4.8390 4.8390 5.0723 5.0723 5.3140 5.3140 5.5409 5.5409 5.6830 5.6830 5.8295 5.8295 5.9424 5.9424 6.2140 6.2140 6.3695 6.3695 6.6595 6.6595 7.1978 7.1978 7.8547 7.8547 8.6646 8.6646 9.4953 9.4953 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 0.4449 0.4449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1770-0.0000 ( 3476 PWs) bands (ev): -2.2967 -2.2967 -2.0170 -2.0170 -1.4571 -1.4571 -1.3498 -1.3498 -1.2196 -1.2196 1.3096 1.3096 3.1493 3.1493 3.2340 3.2340 3.3445 3.3445 3.9178 3.9178 4.0751 4.0751 4.1675 4.1675 4.7714 4.7714 4.9751 4.9751 5.3905 5.3905 5.4989 5.4989 5.5988 5.5988 5.7176 5.7176 5.9292 5.9292 5.9483 5.9483 6.1703 6.1703 6.3369 6.3369 6.4441 6.4441 6.7334 6.7334 9.1225 9.1225 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 0.8975 0.8975 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1770 0.2819 ( 3468 PWs) bands (ev): -2.2048 -2.2048 -2.0187 -2.0187 -1.4733 -1.4733 -1.3376 -1.3376 -1.2818 -1.2818 1.6490 1.6490 3.4193 3.4193 3.5847 3.5847 3.6622 3.6622 4.0044 4.0044 4.1150 4.1150 4.1836 4.1836 4.7416 4.7416 4.8487 4.8487 5.0163 5.0163 5.5372 5.5372 5.5929 5.5929 5.6118 5.6118 5.8336 5.8336 5.9457 5.9457 6.0010 6.0010 6.4642 6.4642 6.7751 6.7751 7.0588 7.0588 9.4256 9.4256 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1770 0.5638 ( 3477 PWs) bands (ev): -2.1031 -2.1031 -2.0320 -2.0320 -1.4065 -1.4065 -1.3990 -1.3990 -1.3085 -1.3085 2.5593 2.5593 3.7273 3.7273 3.9649 3.9649 4.0606 4.0606 4.0696 4.0696 4.1492 4.1492 4.3021 4.3021 4.9325 4.9325 4.9869 4.9869 5.1459 5.1459 5.4408 5.4408 5.5487 5.5487 5.6306 5.6306 5.8238 5.8238 5.9788 5.9788 6.0992 6.0992 6.8752 6.8752 7.3180 7.3180 7.7020 7.7020 10.2886 10.2886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1770 0.8457 ( 3495 PWs) bands (ev): -2.1221 -2.1221 -2.0547 -2.0547 -1.4852 -1.4852 -1.2875 -1.2875 -1.2377 -1.2377 3.4644 3.4644 3.7050 3.7050 3.7660 3.7660 3.9633 3.9633 4.0179 4.0179 4.1264 4.1264 4.5730 4.5730 5.0818 5.0818 5.2656 5.2656 5.4554 5.4554 5.5817 5.5817 5.8013 5.8013 5.8554 5.8554 5.9851 5.9851 6.4086 6.4086 6.6549 6.6549 8.0425 8.0425 8.3316 8.3316 8.5913 8.5913 9.1104 9.1104 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 0.0433 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1760 0.0000 ( 3462 PWs) bands (ev): -2.2962 -2.2962 -2.0145 -2.0145 -1.4568 -1.4568 -1.3457 -1.3457 -1.2185 -1.2185 1.8979 1.8979 2.1727 2.1727 3.2812 3.2812 3.5765 3.5765 4.0081 4.0081 4.0810 4.0810 4.2571 4.2571 4.2989 4.2989 4.8077 4.8077 5.1267 5.1267 5.5261 5.5261 5.6523 5.6523 5.7038 5.7038 5.7383 5.7383 6.1379 6.1379 6.1871 6.1871 6.2767 6.2767 6.5946 6.5946 7.4285 7.4285 9.5800 9.5800 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1760 0.2819 ( 3472 PWs) bands (ev): -2.2041 -2.2041 -2.0165 -2.0165 -1.4729 -1.4729 -1.3337 -1.3337 -1.2809 -1.2809 2.1907 2.1907 2.5729 2.5729 3.6257 3.6257 3.8459 3.8459 4.0663 4.0663 4.1494 4.1494 4.2425 4.2425 4.2881 4.2881 4.7754 4.7754 4.9617 4.9617 5.4708 5.4708 5.6167 5.6167 5.6824 5.6824 5.7835 5.7835 5.9073 5.9073 6.0589 6.0589 6.1710 6.1710 6.9131 6.9131 7.5480 7.5480 9.9497 9.9497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1760 0.5638 ( 3488 PWs) bands (ev): -2.1023 -2.1023 -2.0301 -2.0301 -1.4071 -1.4071 -1.3955 -1.3955 -1.3052 -1.3052 2.9604 2.9604 3.4868 3.4868 3.9649 3.9649 4.0125 4.0125 4.1209 4.1209 4.1644 4.1644 4.3780 4.3780 4.4466 4.4466 5.0403 5.0403 5.1351 5.1351 5.4305 5.4305 5.5786 5.5786 5.6419 5.6419 5.7043 5.7043 5.7882 5.7882 6.2015 6.2015 6.2761 6.2761 7.5657 7.5657 7.9769 7.9769 10.9850 10.9850 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1760 0.8457 ( 3474 PWs) bands (ev): -2.1216 -2.1216 -2.0525 -2.0525 -1.4836 -1.4836 -1.2839 -1.2839 -1.2344 -1.2344 3.5949 3.5949 3.6727 3.6727 3.8544 3.8544 4.0222 4.0222 4.0551 4.0551 4.1631 4.1631 4.7307 4.7307 4.8821 4.8821 5.1017 5.1017 5.3561 5.3561 5.5679 5.5679 5.6504 5.6504 5.7451 5.7451 6.1923 6.1923 6.2717 6.2717 6.6105 6.6105 7.1863 7.1863 8.5594 8.5594 9.1079 9.1079 9.2023 9.2023 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0890 0.0000 ( 3470 PWs) bands (ev): -2.2959 -2.2959 -2.0118 -2.0118 -1.4561 -1.4561 -1.3420 -1.3420 -1.2175 -1.2175 1.9475 1.9475 2.6019 2.6019 3.1172 3.1172 3.4914 3.4914 3.9475 3.9475 4.0394 4.0394 4.2273 4.2273 4.3470 4.3470 4.5100 4.5100 5.1774 5.1774 5.5517 5.5517 5.6076 5.6076 5.6818 5.6818 5.7741 5.7741 5.8416 5.8416 6.1510 6.1510 6.2128 6.2128 6.3718 6.3718 7.2808 7.2808 9.3374 9.3374 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 0.4035 0.4035 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0890 0.2819 ( 3468 PWs) bands (ev): -2.2043 -2.2043 -2.0151 -2.0151 -1.4735 -1.4735 -1.3314 -1.3314 -1.2816 -1.2816 2.2570 2.2570 2.9658 2.9658 3.4881 3.4881 3.7734 3.7734 4.0261 4.0261 4.0867 4.0867 4.2152 4.2152 4.3262 4.3262 4.5071 4.5071 4.9405 4.9405 5.5358 5.5358 5.5985 5.5985 5.6956 5.6956 5.7278 5.7278 5.8372 5.8372 6.0771 6.0771 6.1972 6.1972 6.4260 6.4260 7.5374 7.5374 9.6851 9.6851 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 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0890 0.5638 ( 3487 PWs) bands (ev): -2.1047 -2.1047 -2.0316 -2.0316 -1.4094 -1.4094 -1.3990 -1.3990 -1.3065 -1.3065 2.9941 2.9941 3.6172 3.6172 3.8121 3.8121 4.0277 4.0277 4.0753 4.0753 4.1504 4.1504 4.4207 4.4207 4.6725 4.6725 4.8866 4.8866 5.1522 5.1522 5.4643 5.4643 5.5442 5.5442 5.6456 5.6456 5.7956 5.7956 5.9288 5.9288 6.2061 6.2061 6.3028 6.3028 6.7598 6.7598 8.1587 8.1587 10.4397 10.4397 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0890 0.8457 ( 3494 PWs) bands (ev): -2.1259 -2.1259 -2.0564 -2.0564 -1.4891 -1.4891 -1.2879 -1.2879 -1.2385 -1.2385 3.4987 3.4987 3.6210 3.6210 3.7234 3.7234 3.9148 3.9148 3.9640 3.9640 4.1747 4.1747 4.8390 4.8390 5.0723 5.0723 5.3140 5.3140 5.5409 5.5409 5.6830 5.6830 5.8295 5.8295 5.9424 5.9424 6.2140 6.2140 6.3695 6.3695 6.6595 6.6595 7.1978 7.1978 7.8547 7.8547 8.6646 8.6646 9.4953 9.4953 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 0.4449 0.4449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7061 0.0000 ( 3478 PWs) bands (ev): -2.2956 -2.2956 -2.0093 -2.0093 -1.4553 -1.4553 -1.3384 -1.3384 -1.2162 -1.2162 2.3382 2.3382 2.5062 2.5062 3.2079 3.2079 3.3442 3.3442 3.8494 3.8494 4.0346 4.0346 4.2936 4.2936 4.3625 4.3625 4.5599 4.5599 4.7426 4.7426 5.5264 5.5264 5.5836 5.5836 5.6316 5.6316 5.7513 5.7513 5.8660 5.8660 6.0203 6.0203 6.2187 6.2187 6.2727 6.2727 6.7048 6.7048 11.4936 11.4936 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7061 0.2819 ( 3466 PWs) bands (ev): -2.2044 -2.2044 -2.0138 -2.0138 -1.4740 -1.4740 -1.3291 -1.3291 -1.2825 -1.2825 2.5744 2.5744 2.9116 2.9116 3.5978 3.5978 3.6755 3.6755 3.9707 3.9707 4.0408 4.0408 4.2116 4.2116 4.3900 4.3900 4.5037 4.5037 4.6018 4.6018 5.5150 5.5150 5.6451 5.6451 5.6720 5.6720 5.7580 5.7580 5.8554 5.8554 6.0481 6.0481 6.2062 6.2062 6.2983 6.2983 6.7949 6.7949 11.7211 11.7211 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 0.9934 0.9934 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7061 0.5638 ( 3480 PWs) bands (ev): -2.1070 -2.1070 -2.0332 -2.0332 -1.4124 -1.4124 -1.4017 -1.4017 -1.3080 -1.3080 3.1005 3.1005 3.5448 3.5448 3.8362 3.8362 3.9569 3.9569 4.0610 4.0610 4.1156 4.1156 4.5619 4.5619 4.6274 4.6274 5.0309 5.0309 5.1335 5.1335 5.4852 5.4852 5.5252 5.5252 5.7063 5.7063 5.8856 5.8856 6.0721 6.0721 6.2088 6.2088 6.3168 6.3168 6.6915 6.6915 7.0588 7.0588 11.6701 11.6701 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 0.9747 0.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7061 0.8457 ( 3504 PWs) bands (ev): -2.1303 -2.1303 -2.0601 -2.0601 -1.4944 -1.4944 -1.2918 -1.2918 -1.2423 -1.2423 3.4188 3.4188 3.5054 3.5054 3.6540 3.6540 3.8608 3.8608 3.9175 3.9175 4.1795 4.1795 5.0246 5.0246 5.1316 5.1316 5.4585 5.4585 5.6391 5.6391 5.9467 5.9467 5.9994 5.9994 6.1725 6.1725 6.3477 6.3477 6.5385 6.5385 6.5794 6.5794 6.9613 6.9613 7.9958 7.9958 8.0227 8.0227 8.9438 8.9438 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 0.7988 0.7988 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 6.3665 ev ! total energy = -295.45238924 Ry Harris-Foulkes estimate = -295.45238925 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.64793937 Ry hartree contribution = 53.42064844 Ry xc contribution = -92.94124138 Ry ewald contribution = -219.28355559 Ry smearing contrib. (-TS) = -0.00030135 Ry convergence has been achieved in 14 iterations Writing output data file CdPt3.save init_run : 2.06s CPU 2.38s WALL ( 1 calls) electrons : 61.20s CPU 67.35s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 1.58s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 47.09s CPU 49.68s WALL ( 15 calls) sum_band : 11.56s CPU 13.11s WALL ( 15 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.18s CPU 0.18s WALL ( 15 calls) newd : 2.29s CPU 3.97s WALL ( 15 calls) mix_rho : 0.10s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 1240 calls) cegterg : 44.75s CPU 45.38s WALL ( 600 calls) Called by sum_band: sum_band:bec : 2.44s CPU 2.53s WALL ( 600 calls) addusdens : 1.84s CPU 3.29s WALL ( 15 calls) Called by *egterg: h_psi : 30.32s CPU 30.96s WALL ( 2052 calls) s_psi : 2.07s CPU 1.91s WALL ( 2052 calls) g_psi : 0.06s CPU 0.06s WALL ( 1412 calls) cdiaghg : 9.80s CPU 9.99s WALL ( 1972 calls) cegterg:over : 1.11s CPU 1.16s WALL ( 1412 calls) cegterg:upda : 1.03s CPU 0.91s WALL ( 1412 calls) cegterg:last : 0.37s CPU 0.39s WALL ( 608 calls) cdiaghg:chol : 0.54s CPU 0.60s WALL ( 1972 calls) cdiaghg:inve : 0.36s CPU 0.35s WALL ( 1972 calls) cdiaghg:para : 0.47s CPU 0.59s WALL ( 3944 calls) Called by h_psi: h_psi:vloc : 26.14s CPU 26.56s WALL ( 2052 calls) h_psi:vnl : 4.13s CPU 4.32s WALL ( 2052 calls) add_vuspsi : 2.05s CPU 2.23s WALL ( 2052 calls) General routines calbec : 2.86s CPU 2.77s WALL ( 2652 calls) fft : 0.38s CPU 0.39s WALL ( 459 calls) ffts : 0.03s CPU 0.02s WALL ( 120 calls) fftw : 27.22s CPU 27.54s WALL ( 365848 calls) interpolate : 0.12s CPU 0.13s WALL ( 120 calls) Parallel routines fft_scatter : 10.86s CPU 10.89s WALL ( 366427 calls) PWSCF : 1m 6.70s CPU 1m15.35s WALL This run was terminated on: 16:54:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=