Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:59: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 56 15 3776 2384 342 Max 78 57 16 3780 2406 345 Sum 5551 4081 1123 272059 172575 24693 bravais-lattice index = 14 lattice parameter (alat) = 13.6189 a.u. unit-cell volume = 1786.1370 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 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)= 13.618938 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 PseudoPot. # 3 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 Cl 7.00 35.45300 Cl( 1.00) Pt 10.00 195.08400 Pt( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 272059 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 172575 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 602, 84) NL pseudopotentials 1.66 Mb ( 301, 362) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3780) G-vector shells 0.01 Mb ( 1116) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.09 Mb ( 602, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.93 Mb ( 362, 2, 84) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 69.92341, renormalised to 70.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 119.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 17.6 secs total energy = -351.59587524 Ry Harris-Foulkes estimate = -352.77075676 Ry estimated scf accuracy < 1.44753387 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 28.5 secs total energy = -351.60665325 Ry Harris-Foulkes estimate = -353.83987164 Ry estimated scf accuracy < 5.85380620 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 38.2 secs total energy = -352.49778916 Ry Harris-Foulkes estimate = -352.50587489 Ry estimated scf accuracy < 0.01713742 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 8.8 total cpu time spent up to now is 54.2 secs total energy = -352.50550955 Ry Harris-Foulkes estimate = -352.50624518 Ry estimated scf accuracy < 0.00220974 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 5.5 total cpu time spent up to now is 64.8 secs total energy = -352.50588256 Ry Harris-Foulkes estimate = -352.50592301 Ry estimated scf accuracy < 0.00019407 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 73.4 secs total energy = -352.50592502 Ry Harris-Foulkes estimate = -352.50592516 Ry estimated scf accuracy < 0.00000617 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-09, avg # of iterations = 3.9 total cpu time spent up to now is 86.7 secs total energy = -352.50592896 Ry Harris-Foulkes estimate = -352.50592907 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-10, avg # of iterations = 2.5 total cpu time spent up to now is 96.3 secs total energy = -352.50592904 Ry Harris-Foulkes estimate = -352.50592903 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-11, avg # of iterations = 3.3 total cpu time spent up to now is 108.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21595 PWs) bands (ev): -14.5754 -14.5754 -14.5236 -14.5236 -11.1775 -11.1775 -10.4582 -10.4582 -10.4185 -10.4185 -10.4185 -10.4185 -10.3896 -10.3896 -10.3896 -10.3896 -3.5903 -3.5903 -3.3955 -3.3955 -2.4653 -2.4653 -2.4653 -2.4653 -2.0574 -2.0574 -2.0574 -2.0574 -1.8539 -1.8539 -1.6600 -1.6600 -1.6600 -1.6600 -0.4788 -0.4788 -0.4788 -0.4788 -0.3676 -0.3676 0.1305 0.1305 0.4844 0.4844 0.4844 0.4844 1.9338 1.9338 1.9338 1.9338 1.9925 1.9925 2.2569 2.2569 2.4846 2.4846 2.4846 2.4846 2.6465 2.6465 2.6465 2.6465 2.6697 2.6697 2.7440 2.7440 2.7440 2.7440 2.9716 2.9716 5.6426 5.6426 5.6426 5.6426 8.6016 8.6016 9.1553 9.1553 9.1553 9.1553 9.5376 9.5376 9.9597 9.9597 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 0.0000 0.0000 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 0.3062 ( 21608 PWs) bands (ev): -14.5648 -14.5648 -14.5285 -14.5285 -11.1689 -11.1689 -10.4767 -10.4767 -10.4421 -10.4421 -10.4412 -10.4412 -10.3950 -10.3950 -10.3680 -10.3680 -3.5107 -3.5107 -3.3795 -3.3795 -2.3652 -2.3652 -2.2757 -2.2757 -2.0708 -2.0708 -2.0018 -2.0018 -1.7050 -1.7050 -1.6867 -1.6867 -1.6828 -1.6828 -0.6291 -0.6291 -0.5326 -0.5326 -0.3972 -0.3972 0.0881 0.0881 0.4415 0.4415 0.5876 0.5876 1.8335 1.8335 1.8466 1.8466 1.9779 1.9779 2.0240 2.0240 2.3011 2.3011 2.4242 2.4242 2.5379 2.5379 2.5626 2.5626 2.5651 2.5651 2.6465 2.6465 2.7184 2.7184 3.0159 3.0159 5.5133 5.5133 5.5223 5.5223 9.1703 9.1704 9.5995 9.5995 9.6058 9.6058 9.9280 9.9280 10.2795 10.2797 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 0.0000 0.0000 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 0.0000-0.6124 ( 21542 PWs) bands (ev): -14.5442 -14.5442 -14.5434 -14.5434 -11.1588 -11.1588 -10.5106 -10.5106 -10.4565 -10.4565 -10.4563 -10.4563 -10.3935 -10.3935 -10.3558 -10.3558 -3.4152 -3.4152 -3.3774 -3.3774 -2.2451 -2.2451 -2.0693 -2.0693 -2.0327 -2.0327 -1.9289 -1.9289 -1.7486 -1.7486 -1.7132 -1.7132 -1.5311 -1.5311 -0.8406 -0.8406 -0.5865 -0.5865 -0.4166 -0.4166 -0.0726 -0.0726 0.5169 0.5169 0.7003 0.7003 1.6038 1.6038 1.7437 1.7437 1.7493 1.7493 2.1138 2.1138 2.2467 2.2467 2.3808 2.3808 2.3850 2.3850 2.4042 2.4042 2.4654 2.4654 2.5333 2.5333 2.7302 2.7302 3.0382 3.0382 5.4001 5.4001 5.4209 5.4209 10.0132 10.0132 10.2552 10.2552 10.3774 10.4083 10.4964 10.4965 10.6061 10.6069 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 0.0000 0.0000 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 0.2887-0.1021 ( 21608 PWs) bands (ev): -14.5648 -14.5648 -14.5285 -14.5285 -11.1689 -11.1689 -10.4767 -10.4767 -10.4421 -10.4421 -10.4412 -10.4412 -10.3950 -10.3950 -10.3680 -10.3680 -3.5107 -3.5107 -3.3795 -3.3795 -2.3652 -2.3652 -2.2757 -2.2757 -2.0708 -2.0708 -2.0018 -2.0018 -1.7050 -1.7050 -1.6867 -1.6867 -1.6828 -1.6828 -0.6291 -0.6291 -0.5326 -0.5326 -0.3972 -0.3972 0.0881 0.0881 0.4415 0.4415 0.5876 0.5876 1.8335 1.8335 1.8466 1.8466 1.9779 1.9779 2.0240 2.0240 2.3011 2.3011 2.4242 2.4242 2.5379 2.5379 2.5626 2.5626 2.5651 2.5651 2.6465 2.6465 2.7184 2.7184 3.0159 3.0159 5.5133 5.5133 5.5223 5.5223 9.1703 9.1704 9.5995 9.5995 9.6058 9.6058 9.9280 9.9280 10.2797 10.2799 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 0.0000 0.0000 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 0.2887 0.2041 ( 21547 PWs) bands (ev): -14.5627 -14.5627 -14.5287 -14.5287 -11.1669 -11.1669 -10.4868 -10.4868 -10.4550 -10.4550 -10.4154 -10.4154 -10.3987 -10.3987 -10.3825 -10.3825 -3.4842 -3.4842 -3.3714 -3.3714 -2.2926 -2.2926 -2.2468 -2.2468 -2.0680 -2.0680 -2.0070 -2.0070 -1.7228 -1.7228 -1.6664 -1.6664 -1.6375 -1.6375 -0.6354 -0.6354 -0.6038 -0.6038 -0.4067 -0.4067 0.1629 0.1629 0.4384 0.4384 0.5091 0.5091 1.8356 1.8356 1.8988 1.8988 1.9312 1.9312 1.9677 1.9677 2.2456 2.2456 2.3137 2.3137 2.4554 2.4554 2.4580 2.4580 2.5508 2.5508 2.6933 2.6933 2.7257 2.7257 3.0672 3.0672 5.2734 5.2734 5.6388 5.6388 9.3599 9.3599 9.7170 9.7171 9.7364 9.7364 10.1681 10.1682 10.6063 10.6064 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 0.0000 0.0000 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 0.2887-0.7144 ( 21593 PWs) bands (ev): -14.5486 -14.5486 -14.5369 -14.5369 -11.1571 -11.1571 -10.5258 -10.5258 -10.4583 -10.4583 -10.4366 -10.4366 -10.3948 -10.3948 -10.3723 -10.3723 -3.3936 -3.3936 -3.3595 -3.3595 -2.1476 -2.1476 -2.0671 -2.0671 -2.0080 -2.0080 -1.9504 -1.9504 -1.7694 -1.7694 -1.7125 -1.7125 -1.4677 -1.4677 -0.8301 -0.8301 -0.6906 -0.6906 -0.4392 -0.4392 0.1151 0.1151 0.4348 0.4348 0.5921 0.5921 1.6995 1.6995 1.7523 1.7523 1.8172 1.8172 1.9813 1.9813 2.0279 2.0279 2.2326 2.2326 2.3180 2.3180 2.3587 2.3587 2.5334 2.5334 2.5980 2.5980 2.7061 2.7061 3.0923 3.0923 5.1473 5.1473 5.5204 5.5204 10.0611 10.0611 10.4073 10.4073 10.4588 10.4588 10.8313 10.8314 10.8783 10.8784 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 0.0000 0.0000 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 0.2887-0.4082 ( 21613 PWs) bands (ev): -14.5523 -14.5523 -14.5353 -14.5353 -11.1596 -11.1596 -10.5161 -10.5161 -10.4570 -10.4570 -10.4378 -10.4378 -10.3954 -10.3954 -10.3658 -10.3658 -3.4243 -3.4243 -3.3644 -3.3644 -2.2112 -2.2112 -2.0970 -2.0970 -2.0429 -2.0429 -1.9620 -1.9620 -1.7374 -1.7374 -1.7253 -1.7253 -1.5300 -1.5300 -0.7735 -0.7735 -0.6446 -0.6446 -0.4318 -0.4318 0.1155 0.1155 0.3933 0.3933 0.6410 0.6410 1.7309 1.7309 1.8203 1.8203 1.8412 1.8412 1.9846 1.9846 1.9949 1.9949 2.2978 2.2978 2.4303 2.4303 2.4712 2.4712 2.5006 2.5006 2.6139 2.6139 2.6842 2.6842 3.0589 3.0589 5.3671 5.3671 5.4065 5.4065 9.8476 9.8476 10.1100 10.1100 10.3862 10.3862 10.5016 10.5016 10.6450 10.6450 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 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 21542 PWs) bands (ev): -14.5442 -14.5442 -14.5434 -14.5434 -11.1588 -11.1588 -10.5106 -10.5106 -10.4565 -10.4565 -10.4563 -10.4563 -10.3935 -10.3935 -10.3558 -10.3558 -3.4152 -3.4152 -3.3774 -3.3774 -2.2452 -2.2452 -2.0693 -2.0693 -2.0327 -2.0327 -1.9289 -1.9289 -1.7486 -1.7486 -1.7132 -1.7132 -1.5311 -1.5311 -0.8405 -0.8405 -0.5865 -0.5865 -0.4166 -0.4166 -0.0726 -0.0726 0.5169 0.5169 0.7003 0.7003 1.6038 1.6038 1.7437 1.7437 1.7493 1.7493 2.1138 2.1138 2.2467 2.2467 2.3808 2.3808 2.3850 2.3850 2.4042 2.4042 2.4654 2.4654 2.5333 2.5333 2.7302 2.7302 3.0382 3.0382 5.4001 5.4001 5.4209 5.4209 10.0132 10.0132 10.2552 10.2552 10.3767 10.3767 10.4131 10.4132 10.4965 10.4965 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 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 21593 PWs) bands (ev): -14.5486 -14.5486 -14.5369 -14.5369 -11.1571 -11.1571 -10.5258 -10.5258 -10.4583 -10.4583 -10.4366 -10.4366 -10.3948 -10.3948 -10.3723 -10.3723 -3.3936 -3.3936 -3.3595 -3.3595 -2.1476 -2.1476 -2.0671 -2.0671 -2.0080 -2.0080 -1.9504 -1.9504 -1.7694 -1.7694 -1.7125 -1.7125 -1.4677 -1.4677 -0.8301 -0.8301 -0.6906 -0.6906 -0.4392 -0.4392 0.1151 0.1151 0.4348 0.4348 0.5921 0.5921 1.6995 1.6995 1.7523 1.7523 1.8172 1.8172 1.9813 1.9813 2.0279 2.0279 2.2326 2.2326 2.3180 2.3180 2.3587 2.3587 2.5334 2.5334 2.5980 2.5980 2.7061 2.7061 3.0923 3.0923 5.1473 5.1473 5.5204 5.5204 10.0611 10.0611 10.4073 10.4073 10.4588 10.4588 10.8313 10.8313 10.8783 10.8784 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 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 21604 PWs) bands (ev): -14.5498 -14.5498 -14.5337 -14.5337 -11.1564 -11.1564 -10.5239 -10.5239 -10.4686 -10.4686 -10.4123 -10.4123 -10.4077 -10.4077 -10.3894 -10.3894 -3.3707 -3.3707 -3.3458 -3.3458 -2.0954 -2.0954 -2.0637 -2.0637 -1.9829 -1.9829 -1.8910 -1.8910 -1.7839 -1.7839 -1.7057 -1.7057 -1.3993 -1.3993 -0.8834 -0.8834 -0.7554 -0.7554 -0.4347 -0.4347 0.1771 0.1771 0.3709 0.3709 0.5581 0.5581 1.5870 1.5870 1.7339 1.7339 1.9288 1.9288 1.9451 1.9451 2.1305 2.1305 2.1881 2.1881 2.1910 2.1910 2.2219 2.2219 2.3458 2.3458 2.6909 2.6909 2.7417 2.7417 3.1469 3.1469 4.8919 4.8919 5.6351 5.6351 10.1278 10.1278 10.4790 10.4793 10.4989 10.4990 10.9144 11.1781 11.1784 11.2477 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 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 21593 PWs) bands (ev): -14.5486 -14.5486 -14.5369 -14.5369 -11.1571 -11.1571 -10.5258 -10.5258 -10.4583 -10.4583 -10.4366 -10.4366 -10.3948 -10.3948 -10.3723 -10.3723 -3.3936 -3.3936 -3.3595 -3.3595 -2.1476 -2.1476 -2.0671 -2.0671 -2.0080 -2.0080 -1.9504 -1.9504 -1.7694 -1.7694 -1.7125 -1.7125 -1.4677 -1.4677 -0.8301 -0.8301 -0.6906 -0.6906 -0.4392 -0.4392 0.1151 0.1151 0.4348 0.4348 0.5921 0.5921 1.6995 1.6995 1.7523 1.7523 1.8172 1.8172 1.9812 1.9812 2.0279 2.0279 2.2326 2.2326 2.3180 2.3180 2.3587 2.3587 2.5334 2.5334 2.5980 2.5980 2.7061 2.7061 3.0923 3.0923 5.1473 5.1473 5.5204 5.5204 10.0611 10.0611 10.4073 10.4073 10.4588 10.4588 10.8313 10.8314 10.8783 10.8784 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 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 21613 PWs) bands (ev): -14.5523 -14.5523 -14.5353 -14.5353 -11.1596 -11.1596 -10.5161 -10.5161 -10.4570 -10.4570 -10.4378 -10.4378 -10.3954 -10.3954 -10.3658 -10.3658 -3.4243 -3.4243 -3.3644 -3.3644 -2.2112 -2.2112 -2.0970 -2.0970 -2.0429 -2.0429 -1.9620 -1.9620 -1.7374 -1.7374 -1.7253 -1.7253 -1.5300 -1.5300 -0.7735 -0.7735 -0.6446 -0.6446 -0.4318 -0.4318 0.1155 0.1155 0.3933 0.3933 0.6410 0.6410 1.7309 1.7309 1.8203 1.8203 1.8412 1.8412 1.9846 1.9846 1.9949 1.9949 2.2978 2.2978 2.4303 2.4303 2.4712 2.4712 2.5006 2.5006 2.6139 2.6139 2.6842 2.6842 3.0589 3.0589 5.3671 5.3671 5.4065 5.4065 9.8476 9.8476 10.1100 10.1100 10.3862 10.3862 10.5016 10.5016 10.6450 10.6451 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 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 21628 PWs) bands (ev): -14.5418 -14.5418 -14.5418 -14.5418 -11.1540 -11.1540 -10.5424 -10.5424 -10.4500 -10.4500 -10.4400 -10.4400 -10.3951 -10.3951 -10.3766 -10.3766 -3.3650 -3.3650 -3.3505 -3.3505 -2.0720 -2.0720 -2.0278 -2.0278 -1.9661 -1.9661 -1.9409 -1.9409 -1.8160 -1.8160 -1.7184 -1.7184 -1.4029 -1.4029 -0.8255 -0.8255 -0.8010 -0.8010 -0.4598 -0.4598 0.2130 0.2130 0.4481 0.4481 0.4882 0.4882 1.7553 1.7553 1.8030 1.8030 1.8169 1.8169 1.8476 1.8476 1.8866 1.8866 2.1449 2.1449 2.2220 2.2220 2.4248 2.4248 2.5021 2.5021 2.6319 2.6319 2.6552 2.6552 3.1089 3.1089 5.0914 5.0914 5.4744 5.4744 10.2711 10.2711 10.8055 10.8055 10.8140 10.8140 11.1527 11.1527 11.1876 11.1876 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 0.0000 0.0000 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 3.9968 ev ! total energy = -352.50592905 Ry Harris-Foulkes estimate = -352.50592905 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -79.24341696 Ry hartree contribution = 72.41009637 Ry xc contribution = -101.34521368 Ry ewald contribution = -244.32739479 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2PtCl6.save init_run : 3.59s CPU 3.79s WALL ( 1 calls) electrons : 100.16s CPU 102.01s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 2.80s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 84.77s CPU 85.35s WALL ( 9 calls) sum_band : 12.12s CPU 12.76s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.16s WALL ( 10 calls) newd : 3.06s CPU 3.73s WALL ( 10 calls) mix_rho : 0.11s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.28s WALL ( 247 calls) cegterg : 79.46s CPU 79.95s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.98s WALL ( 117 calls) addusdens : 0.60s CPU 1.14s WALL ( 9 calls) Called by *egterg: h_psi : 59.66s CPU 60.07s WALL ( 628 calls) s_psi : 2.70s CPU 2.74s WALL ( 628 calls) g_psi : 0.06s CPU 0.07s WALL ( 498 calls) cdiaghg : 12.84s CPU 12.83s WALL ( 615 calls) cegterg:over : 2.46s CPU 2.51s WALL ( 498 calls) cegterg:upda : 2.12s CPU 2.15s WALL ( 498 calls) cegterg:last : 0.65s CPU 0.63s WALL ( 117 calls) cdiaghg:chol : 0.62s CPU 0.55s WALL ( 615 calls) cdiaghg:inve : 0.37s CPU 0.39s WALL ( 615 calls) cdiaghg:para : 0.80s CPU 0.85s WALL ( 1230 calls) Called by h_psi: h_psi:vloc : 52.14s CPU 52.51s WALL ( 628 calls) h_psi:vnl : 7.38s CPU 7.45s WALL ( 628 calls) add_vuspsi : 4.16s CPU 4.09s WALL ( 628 calls) General routines calbec : 4.33s CPU 4.45s WALL ( 745 calls) fft : 0.43s CPU 0.43s WALL ( 294 calls) ffts : 0.07s CPU 0.07s WALL ( 76 calls) fftw : 57.84s CPU 58.45s WALL ( 137064 calls) interpolate : 0.18s CPU 0.18s WALL ( 76 calls) Parallel routines fft_scatter : 29.56s CPU 30.22s WALL ( 137434 calls) PWSCF : 1m50.83s CPU 1m55.12s WALL This run was terminated on: 8: 1: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=