Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 9:53 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 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 94 69 18 4093 2592 374 Max 96 70 20 4096 2612 379 Sum 3403 2515 685 147371 93651 13541 bravais-lattice index = 14 lattice parameter (alat) = 10.6393 a.u. unit-cell volume = 968.7489 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 10.639346 celldm(2)= 1.000000 celldm(3)= 0.928829 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.928829 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.076624 ) PseudoPot. # 1 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. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 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 Pt 10.00 195.08400 Pt( 1.00) C 4.00 12.01070 C( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2153249), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4306498), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2153249), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4306498), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2153249), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4306498), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2153249), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4306498), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2153249), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4306498), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2153249), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4306498), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2153249), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4306498), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 147371 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 93651 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 670, 44) NL pseudopotentials 0.95 Mb ( 335, 186) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4096) G-vector shells 0.01 Mb ( 1840) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 670, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.25 Mb ( 186, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 35.92337, renormalised to 36.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 88.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 9.2 secs total energy = -168.36313058 Ry Harris-Foulkes estimate = -169.31327508 Ry estimated scf accuracy < 1.20668953 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 4.7 total cpu time spent up to now is 14.3 secs total energy = -168.41063076 Ry Harris-Foulkes estimate = -169.33747093 Ry estimated scf accuracy < 1.98680919 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 2.6 total cpu time spent up to now is 18.5 secs total energy = -168.89134742 Ry Harris-Foulkes estimate = -168.93083199 Ry estimated scf accuracy < 0.09339397 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 5.4 total cpu time spent up to now is 23.4 secs total energy = -168.91356581 Ry Harris-Foulkes estimate = -168.92372475 Ry estimated scf accuracy < 0.02626173 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-05, avg # of iterations = 3.1 total cpu time spent up to now is 27.5 secs total energy = -168.91692372 Ry Harris-Foulkes estimate = -168.91744063 Ry estimated scf accuracy < 0.00151551 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 7.9 total cpu time spent up to now is 33.7 secs total energy = -168.91741568 Ry Harris-Foulkes estimate = -168.91745379 Ry estimated scf accuracy < 0.00013175 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-07, avg # of iterations = 2.4 total cpu time spent up to now is 37.9 secs total energy = -168.91743892 Ry Harris-Foulkes estimate = -168.91744388 Ry estimated scf accuracy < 0.00000984 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 3.8 total cpu time spent up to now is 42.9 secs total energy = -168.91744311 Ry Harris-Foulkes estimate = -168.91744345 Ry estimated scf accuracy < 0.00000090 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 3.1 total cpu time spent up to now is 47.6 secs total energy = -168.91744347 Ry Harris-Foulkes estimate = -168.91744348 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 4.0 total cpu time spent up to now is 53.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11705 PWs) bands (ev): -14.2680 -14.2680 -14.0135 -14.0135 -6.9736 -6.9736 -3.2209 -3.2209 -2.6948 -2.6948 -1.9142 -1.9142 -1.8107 -1.8107 -1.2457 -1.2457 -1.1624 -1.1624 0.2605 0.2605 1.3256 1.3256 3.7243 3.7243 3.7878 3.7878 3.8920 3.8920 3.9680 3.9680 4.7799 4.7799 4.9745 4.9745 5.6530 5.6530 8.8426 8.8426 9.7720 9.7720 10.1242 10.1242 10.4663 10.4663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2153 ( 11692 PWs) bands (ev): -14.2448 -14.2448 -14.0343 -14.0343 -6.9104 -6.9104 -3.1847 -3.1847 -2.7568 -2.7568 -1.8832 -1.8832 -1.7557 -1.7557 -1.2980 -1.2980 -1.2809 -1.2809 -0.6898 -0.6898 2.4972 2.4972 3.0122 3.0122 3.1896 3.1896 4.5387 4.5387 4.5501 4.5501 5.1118 5.1118 5.4013 5.4013 5.6642 5.6642 9.0726 9.0726 9.2683 9.2683 9.3880 9.3880 10.1578 10.1578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4306 ( 11644 PWs) bands (ev): -14.1901 -14.1901 -14.0849 -14.0849 -6.7999 -6.7999 -3.0761 -3.0761 -2.9099 -2.9099 -1.7979 -1.7979 -1.6137 -1.6137 -1.5614 -1.5614 -1.4352 -1.4352 -1.4054 -1.4054 2.5952 2.5952 2.7753 2.7753 3.7459 3.7459 4.6506 4.6506 4.8095 4.8095 5.6200 5.6200 6.1459 6.1459 6.4665 6.4665 7.9221 7.9221 8.2108 8.2108 10.2379 10.2379 10.8916 10.9345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 11686 PWs) bands (ev): -14.2440 -14.2440 -14.0334 -14.0334 -6.9990 -6.9990 -3.2000 -3.2000 -2.7548 -2.7548 -1.8985 -1.8985 -1.7939 -1.7939 -1.2792 -1.2792 -1.2011 -1.2011 0.2982 0.2982 1.3926 1.3926 3.6671 3.6671 3.8016 3.8016 3.9126 3.9126 4.0043 4.0043 4.9630 4.9630 5.0310 5.0310 5.6446 5.6446 8.8658 8.8658 8.9420 8.9420 9.8197 9.8197 10.7475 10.7476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2153 ( 11703 PWs) bands (ev): -14.2242 -14.2242 -14.0501 -14.0501 -6.9349 -6.9349 -3.1728 -3.1728 -2.8169 -2.8169 -1.8974 -1.8974 -1.7292 -1.7292 -1.4357 -1.4357 -1.2440 -1.2440 -0.5732 -0.5732 2.5339 2.5339 3.0395 3.0395 3.2426 3.2426 4.4645 4.4645 4.6901 4.6901 5.1900 5.1900 5.4260 5.4260 5.6588 5.6588 8.8089 8.8089 9.0658 9.0658 9.3658 9.3658 10.8240 10.8240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4306 ( 11700 PWs) bands (ev): -14.1783 -14.1783 -14.0909 -14.0909 -6.8220 -6.8220 -3.1109 -3.1109 -2.9571 -2.9571 -1.9111 -1.9111 -1.7364 -1.7364 -1.5008 -1.5008 -1.4505 -1.4505 -1.1377 -1.1377 2.6445 2.6445 2.8307 2.8307 3.7899 3.7899 4.5992 4.5992 4.8303 4.8303 5.6084 5.6084 6.1611 6.1611 6.4991 6.4991 8.1067 8.1067 8.3744 8.3744 10.3616 10.3616 10.6997 10.6998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 11716 PWs) bands (ev): -14.1899 -14.1899 -14.0807 -14.0807 -7.0417 -7.0417 -3.1374 -3.1374 -2.8638 -2.8638 -1.8769 -1.8769 -1.6887 -1.6887 -1.4628 -1.4628 -1.2294 -1.2294 0.3403 0.3403 1.5097 1.5097 3.7557 3.7557 3.8081 3.8081 3.9961 3.9961 4.0557 4.0557 4.9157 4.9157 5.1985 5.1985 5.5857 5.5857 8.6761 8.6761 9.0365 9.0365 9.5454 9.5454 10.8407 10.8407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2153 ( 11704 PWs) bands (ev): -14.1783 -14.1783 -14.0882 -14.0882 -6.9752 -6.9752 -3.1305 -3.1305 -2.9311 -2.9311 -1.9138 -1.9138 -1.7170 -1.7170 -1.5155 -1.5155 -1.2600 -1.2600 -0.4366 -0.4366 2.6017 2.6017 3.1011 3.1011 3.3246 3.3246 4.4658 4.4658 4.7808 4.7808 5.2969 5.2969 5.4531 5.4531 5.5952 5.5952 8.6401 8.6401 9.1956 9.1956 9.4059 9.4059 10.6632 10.6632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4306 ( 11721 PWs) bands (ev): -14.1528 -14.1528 -14.1071 -14.1071 -6.8573 -6.8573 -3.1697 -3.1697 -3.0225 -3.0225 -2.0540 -2.0540 -1.7908 -1.7908 -1.5855 -1.5855 -1.2792 -1.2792 -0.9009 -0.9009 2.6715 2.6715 2.9307 2.9307 3.8700 3.8700 4.5504 4.5504 4.9101 4.9101 5.5919 5.5919 6.1936 6.1936 6.5347 6.5347 8.2320 8.2320 8.7698 8.7698 10.3857 10.3857 10.6940 10.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 11663 PWs) bands (ev): -14.2035 -14.2035 -14.0684 -14.0684 -7.0339 -7.0339 -3.1483 -3.1483 -2.8448 -2.8448 -1.8628 -1.8628 -1.7429 -1.7429 -1.3874 -1.3874 -1.2509 -1.2509 0.3324 0.3324 1.4992 1.4992 3.6917 3.6917 3.8086 3.8086 3.9847 3.9847 4.0681 4.0681 4.9404 4.9404 5.1625 5.1625 5.5961 5.5961 8.6308 8.6308 9.0131 9.0131 9.9528 9.9528 10.4085 10.4085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2153 ( 11714 PWs) bands (ev): -14.1899 -14.1899 -14.0781 -14.0781 -6.9672 -6.9672 -3.1595 -3.1595 -2.8970 -2.8970 -1.9525 -1.9525 -1.6525 -1.6525 -1.5113 -1.5113 -1.2427 -1.2427 -0.4710 -0.4710 2.6063 2.6063 3.0782 3.0782 3.2661 3.2661 4.4443 4.4443 4.7662 4.7662 5.2494 5.2494 5.4338 5.4338 5.6316 5.6316 8.7738 8.7738 9.3532 9.3532 9.4591 9.4591 10.5146 10.5146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4306 ( 11707 PWs) bands (ev): -14.1592 -14.1592 -14.1025 -14.1025 -6.8502 -6.8502 -3.1715 -3.1715 -3.0026 -3.0026 -2.0565 -2.0565 -1.7732 -1.7732 -1.5561 -1.5561 -1.2681 -1.2681 -0.9678 -0.9678 2.6898 2.6898 2.8738 2.8738 3.8572 3.8572 4.5555 4.5555 4.8687 4.8687 5.5902 5.5902 6.1730 6.1730 6.5230 6.5230 8.3801 8.3801 8.6388 8.6388 10.3827 10.3827 10.6499 10.6499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 11715 PWs) bands (ev): -14.1592 -14.1592 -14.1092 -14.1092 -7.0565 -7.0565 -3.0745 -3.0745 -2.9355 -2.9355 -1.8333 -1.8333 -1.6236 -1.6236 -1.5571 -1.5571 -1.2835 -1.2835 0.3442 0.3442 1.5779 1.5779 3.7317 3.7317 3.8398 3.8398 4.0502 4.0502 4.1008 4.1008 4.9061 4.9061 5.1642 5.1642 5.5395 5.5395 8.7544 8.7544 9.0004 9.0004 9.9011 9.9011 10.6838 10.6838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2153 ( 11704 PWs) bands (ev): -14.1528 -14.1528 -14.1113 -14.1113 -6.9881 -6.9881 -3.1086 -3.1086 -2.9813 -2.9813 -1.9571 -1.9571 -1.6221 -1.6221 -1.5539 -1.5539 -1.2837 -1.2837 -0.3970 -0.3970 2.6560 2.6560 3.1202 3.1202 3.2865 3.2865 4.4547 4.4547 4.7895 4.7895 5.2986 5.2986 5.4543 5.4543 5.5706 5.5706 8.8928 8.8928 9.2602 9.2602 9.6989 9.6989 10.4207 10.4207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4306 ( 11730 PWs) bands (ev): -14.1392 -14.1392 -14.1177 -14.1177 -6.8675 -6.8675 -3.1764 -3.1764 -3.0579 -3.0579 -2.1302 -2.1302 -1.8098 -1.8098 -1.5390 -1.5390 -1.2191 -1.2191 -0.8582 -0.8582 2.7120 2.7120 2.8970 2.8970 3.9013 3.9013 4.5437 4.5437 4.9392 4.9392 5.5892 5.5892 6.1781 6.1781 6.5195 6.5195 8.4225 8.4225 8.8109 8.8109 10.3834 10.3834 10.6737 10.6737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2153 ( 11703 PWs) bands (ev): -14.2244 -14.2244 -14.0499 -14.0499 -6.9343 -6.9343 -3.1923 -3.1923 -2.8082 -2.8082 -1.9533 -1.9533 -1.6911 -1.6911 -1.4002 -1.4002 -1.1911 -1.1911 -0.6199 -0.6199 2.5449 2.5449 3.0251 3.0251 3.2028 3.2028 4.4386 4.4386 4.7019 4.7019 5.1652 5.1652 5.4054 5.4054 5.6687 5.6687 8.8420 8.8420 9.3571 9.3571 9.6320 9.6320 10.5278 10.5278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4306 ( 11700 PWs) bands (ev): -14.1785 -14.1785 -14.0907 -14.0907 -6.8216 -6.8216 -3.1373 -3.1373 -2.9367 -2.9367 -1.9677 -1.9677 -1.6468 -1.6468 -1.5713 -1.5713 -1.3045 -1.3045 -1.2310 -1.2310 2.6403 2.6403 2.8151 2.8151 3.7927 3.7927 4.5941 4.5941 4.8009 4.8009 5.5932 5.5932 6.1522 6.1522 6.5026 6.5026 8.1686 8.1686 8.4869 8.4869 10.4430 10.4430 10.6203 10.6203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2153 ( 11704 PWs) bands (ev): -14.1788 -14.1788 -14.0877 -14.0877 -6.9743 -6.9743 -3.1745 -3.1745 -2.9028 -2.9028 -1.9950 -1.9950 -1.6397 -1.6397 -1.4984 -1.4984 -1.1838 -1.1838 -0.4889 -0.4889 2.6256 2.6256 3.0442 3.0442 3.2906 3.2906 4.4305 4.4305 4.7789 4.7789 5.2381 5.2381 5.4314 5.4314 5.6284 5.6284 8.9092 8.9092 9.4496 9.4496 9.5835 9.5835 10.9300 10.9300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4306 ( 11721 PWs) bands (ev): -14.1534 -14.1534 -14.1064 -14.1064 -6.8566 -6.8566 -3.2116 -3.2116 -2.9882 -2.9882 -2.0976 -2.0976 -1.6949 -1.6949 -1.6475 -1.6475 -1.1997 -1.1997 -0.9471 -0.9471 2.6547 2.6547 2.9153 2.9153 3.8735 3.8735 4.5335 4.5335 4.8674 4.8674 5.5744 5.5744 6.1799 6.1799 6.5403 6.5403 8.3775 8.3775 8.9545 8.9545 10.4419 10.4419 10.8132 10.8132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0154 ev ! total energy = -168.91744351 Ry Harris-Foulkes estimate = -168.91744351 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.20683131 Ry hartree contribution = 35.43742044 Ry xc contribution = -45.46892338 Ry ewald contribution = -125.67910926 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2PtC2.save init_run : 2.15s CPU 2.46s WALL ( 1 calls) electrons : 46.78s CPU 49.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.39s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 39.05s CPU 40.36s WALL ( 10 calls) sum_band : 5.21s CPU 5.57s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 2.53s CPU 3.02s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 399 calls) cegterg : 34.21s CPU 34.57s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.29s WALL ( 190 calls) addusdens : 0.47s CPU 0.80s WALL ( 10 calls) Called by *egterg: h_psi : 25.34s CPU 25.57s WALL ( 993 calls) s_psi : 1.01s CPU 1.07s WALL ( 993 calls) g_psi : 0.06s CPU 0.07s WALL ( 784 calls) cdiaghg : 5.06s CPU 5.09s WALL ( 974 calls) cegterg:over : 1.29s CPU 1.23s WALL ( 784 calls) cegterg:upda : 1.27s CPU 1.32s WALL ( 784 calls) cegterg:last : 0.29s CPU 0.30s WALL ( 190 calls) cdiaghg:chol : 0.33s CPU 0.31s WALL ( 974 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 974 calls) cdiaghg:para : 0.22s CPU 0.30s WALL ( 1948 calls) Called by h_psi: h_psi:vloc : 21.59s CPU 21.88s WALL ( 993 calls) h_psi:vnl : 3.63s CPU 3.60s WALL ( 993 calls) add_vuspsi : 2.05s CPU 2.04s WALL ( 993 calls) General routines calbec : 2.04s CPU 2.03s WALL ( 1183 calls) fft : 0.15s CPU 0.16s WALL ( 325 calls) ffts : 0.04s CPU 0.03s WALL ( 84 calls) fftw : 23.62s CPU 23.97s WALL ( 120392 calls) interpolate : 0.08s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 7.42s CPU 7.66s WALL ( 120801 calls) PWSCF : 51.81s CPU 57.23s WALL This run was terminated on: 16:10:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=