Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 8:55 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 118 69 18 5844 2619 376 Max 119 70 19 5847 2642 383 Sum 4255 2491 673 210393 94695 13661 bravais-lattice index = 14 lattice parameter (alat) = 10.6271 a.u. unit-cell volume = 979.1183 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 10.627063 celldm(2)= 1.000000 celldm(3)= 0.942030 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 0.942030 ) 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 1.061537 ) PseudoPot. # 1 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Pd 18.00 106.42000 Pd( 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 0.2123075), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4246149), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2123075), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4246149), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2123075), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4246149), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2123075), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4246149), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2123075), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4246149), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2123075), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4246149), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2123075), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4246149), 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: 210393 G-vectors FFT dimensions: ( 80, 80, 75) Smooth grid: 94695 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 674, 52) NL pseudopotentials 0.96 Mb ( 337, 186) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 5847) G-vector shells 0.02 Mb ( 2663) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 674, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.30 Mb ( 186, 2, 52) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.92316, renormalised to 44.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 99.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 9.7 secs total energy = -362.53909852 Ry Harris-Foulkes estimate = -363.71716290 Ry estimated scf accuracy < 1.46584130 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 4.7 total cpu time spent up to now is 16.0 secs total energy = -361.07475127 Ry Harris-Foulkes estimate = -364.06647556 Ry estimated scf accuracy < 9.79977817 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.5 secs total energy = -363.16661032 Ry Harris-Foulkes estimate = -363.46296903 Ry estimated scf accuracy < 1.03706085 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 2.2 total cpu time spent up to now is 25.9 secs total energy = -363.21294886 Ry Harris-Foulkes estimate = -363.25796601 Ry estimated scf accuracy < 0.23593831 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-04, avg # of iterations = 1.4 total cpu time spent up to now is 30.0 secs total energy = -363.18233285 Ry Harris-Foulkes estimate = -363.21998788 Ry estimated scf accuracy < 0.09983584 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 3.6 total cpu time spent up to now is 34.8 secs total energy = -363.20065558 Ry Harris-Foulkes estimate = -363.20056666 Ry estimated scf accuracy < 0.00079680 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 7.2 total cpu time spent up to now is 42.4 secs total energy = -363.20072756 Ry Harris-Foulkes estimate = -363.20125144 Ry estimated scf accuracy < 0.00106278 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 3.8 total cpu time spent up to now is 47.6 secs total energy = -363.20095044 Ry Harris-Foulkes estimate = -363.20095631 Ry estimated scf accuracy < 0.00004316 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-08, avg # of iterations = 2.1 total cpu time spent up to now is 52.3 secs total energy = -363.20095766 Ry Harris-Foulkes estimate = -363.20095780 Ry estimated scf accuracy < 0.00000114 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 3.3 total cpu time spent up to now is 58.1 secs total energy = -363.20095816 Ry Harris-Foulkes estimate = -363.20095834 Ry estimated scf accuracy < 0.00000070 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.2 total cpu time spent up to now is 62.6 secs total energy = -363.20095822 Ry Harris-Foulkes estimate = -363.20095824 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 67.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11849 PWs) bands (ev): -76.6356 -76.6356 -45.4699 -45.4699 -41.1174 -41.1174 -40.8675 -40.8675 -14.1750 -14.1750 -13.9283 -13.9283 -6.5364 -6.5364 -3.1095 -3.1095 -2.6015 -2.6015 -1.7939 -1.7939 -1.6809 -1.6809 -1.1427 -1.1427 -1.0792 -1.0792 1.5619 1.5619 1.8909 1.8909 4.1478 4.1478 4.2175 4.2175 4.5159 4.5159 4.6338 4.6338 5.2348 5.2348 5.4434 5.4434 5.5173 5.5173 9.0159 9.0159 9.9501 9.9501 10.7675 10.7678 10.8178 10.8183 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 0.0000 0.0000 k = 0.0000 0.0000 0.2123 ( 11783 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1173 -41.1173 -40.8675 -40.8675 -14.1541 -14.1541 -13.9472 -13.9472 -6.5005 -6.5005 -3.0738 -3.0738 -2.6597 -2.6597 -1.7568 -1.7568 -1.6303 -1.6303 -1.1897 -1.1897 -1.1869 -1.1869 0.5228 0.5228 3.1558 3.1558 3.6321 3.6321 3.7165 3.7165 5.1228 5.1228 5.2143 5.2143 5.4682 5.4682 5.5124 5.5124 5.5917 5.5917 9.3579 9.3579 9.4179 9.4179 9.4341 9.4341 10.2392 10.2392 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 0.0000 0.0000 k = 0.0000 0.0000 0.4246 ( 11818 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1174 -41.1174 -40.8675 -40.8675 -14.1073 -14.1073 -13.9908 -13.9908 -6.4399 -6.4399 -2.9707 -2.9707 -2.8005 -2.8005 -1.6328 -1.6328 -1.5054 -1.5054 -1.4197 -1.4197 -1.3087 -1.3087 -0.1543 -0.1543 3.2734 3.2734 3.3563 3.3563 4.3139 4.3139 5.1825 5.1825 5.5073 5.5073 5.5920 5.5920 6.1891 6.1891 6.2963 6.2963 8.3199 8.3199 8.3832 8.3832 10.3716 10.3716 10.9488 10.9488 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 11788 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1173 -41.1173 -40.8675 -40.8675 -14.1520 -14.1520 -13.9475 -13.9475 -6.5621 -6.5621 -3.0921 -3.0921 -2.6560 -2.6560 -1.7840 -1.7840 -1.6687 -1.6687 -1.1612 -1.1612 -1.1075 -1.1075 1.5906 1.5906 1.9563 1.9563 4.0852 4.0852 4.2549 4.2549 4.5368 4.5368 4.6533 4.6533 5.2327 5.2327 5.5150 5.5150 5.7407 5.7407 8.9947 8.9947 9.1230 9.1230 10.0528 10.0528 10.7864 10.7864 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 0.0000 0.0000 k = 0.0000 0.2309 0.2123 ( 11819 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1173 -41.1173 -40.8675 -40.8675 -14.1342 -14.1342 -13.9627 -13.9627 -6.5256 -6.5256 -3.0644 -3.0644 -2.7134 -2.7134 -1.7625 -1.7625 -1.6236 -1.6236 -1.2869 -1.2869 -1.1221 -1.1221 0.5876 0.5876 3.1898 3.1898 3.6458 3.6458 3.7853 3.7853 5.0880 5.0880 5.2675 5.2675 5.4469 5.4469 5.5214 5.5214 5.7968 5.7968 9.0016 9.0016 9.2126 9.2126 9.4900 9.4900 10.8246 10.8246 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 0.0000 0.0000 k = 0.0000 0.2309 0.4246 ( 11833 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1174 -41.1174 -40.8675 -40.8675 -14.0948 -14.0948 -13.9980 -13.9980 -6.4635 -6.4635 -2.9985 -2.9985 -2.8400 -2.8400 -1.6935 -1.6935 -1.6155 -1.6155 -1.3420 -1.3420 -1.2319 -1.2319 -0.0721 -0.0721 3.3174 3.3174 3.4221 3.4221 4.3609 4.3609 5.1509 5.1509 5.4868 5.4868 5.6286 5.6286 6.2127 6.2127 6.3216 6.3216 8.4978 8.4978 8.5474 8.5474 10.4728 10.4728 10.7398 10.7398 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 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 11860 PWs) bands (ev): -76.6356 -76.6356 -45.4699 -45.4699 -41.1174 -41.1174 -40.8676 -40.8676 -14.0999 -14.0999 -13.9933 -13.9933 -6.6054 -6.6054 -3.0361 -3.0361 -2.7563 -2.7563 -1.7752 -1.7752 -1.5616 -1.5616 -1.3343 -1.3343 -1.1190 -1.1190 1.6264 1.6264 2.0677 2.0677 4.1427 4.1427 4.3911 4.3911 4.5442 4.5442 4.6907 4.6907 5.1872 5.1872 5.4777 5.4777 5.9996 5.9996 8.8128 8.8128 9.0132 9.0132 9.7615 9.7615 10.8759 10.8759 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 0.0000 0.0000 k = 0.0000 0.4619 0.2123 ( 11830 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1173 -41.1173 -40.8675 -40.8675 -14.0895 -14.0895 -14.0002 -14.0002 -6.5670 -6.5670 -3.0272 -3.0272 -2.8168 -2.8168 -1.7861 -1.7861 -1.5893 -1.5893 -1.3388 -1.3388 -1.1342 -1.1342 0.6841 0.6841 3.2517 3.2517 3.7049 3.7049 3.8884 3.8884 5.0795 5.0795 5.3140 5.3140 5.4788 5.4788 5.5126 5.5126 5.9776 5.9776 8.7471 8.7471 9.3913 9.3913 9.4167 9.4167 10.7614 10.7614 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 0.0000 0.0000 k = 0.0000 0.4619 0.4246 ( 11829 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1174 -41.1174 -40.8675 -40.8675 -14.0675 -14.0675 -14.0167 -14.0167 -6.5010 -6.5010 -3.0382 -3.0382 -2.9067 -2.9067 -1.8259 -1.8259 -1.6359 -1.6359 -1.2874 -1.2874 -1.1621 -1.1621 0.0690 0.0690 3.3402 3.3402 3.5431 3.5431 4.4436 4.4436 5.1192 5.1192 5.4777 5.4777 5.7140 5.7140 6.2527 6.2527 6.3610 6.3610 8.4874 8.4874 9.0606 9.0606 10.3955 10.3955 10.7730 10.7730 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 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 11825 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1173 -41.1173 -40.8675 -40.8675 -14.1129 -14.1129 -13.9815 -13.9815 -6.5974 -6.5974 -3.0442 -3.0442 -2.7408 -2.7408 -1.7539 -1.7539 -1.6217 -1.6217 -1.2612 -1.2612 -1.1419 -1.1419 1.6197 1.6197 2.0576 2.0576 4.1151 4.1151 4.3252 4.3252 4.5841 4.5841 4.6809 4.6809 5.2047 5.2047 5.4884 5.4884 5.9477 5.9477 8.7844 8.7844 9.0214 9.0214 10.2024 10.2024 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 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 0.2123 ( 11841 PWs) bands (ev): -76.6356 -76.6356 -45.4699 -45.4699 -41.1174 -41.1174 -40.8675 -40.8675 -14.1007 -14.1007 -13.9903 -13.9903 -6.5588 -6.5588 -3.0493 -3.0493 -2.7888 -2.7888 -1.8145 -1.8145 -1.5394 -1.5394 -1.3510 -1.3510 -1.1150 -1.1150 0.6622 0.6622 3.2595 3.2595 3.6859 3.6859 3.8212 3.8212 5.0625 5.0625 5.3169 5.3169 5.4406 5.4406 5.5456 5.5456 5.9145 5.9145 8.8984 8.8984 9.3938 9.3938 9.6454 9.6454 10.5134 10.5134 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 0.0000 0.0000 k = 0.2000 0.3464 0.4246 ( 11828 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1174 -41.1174 -40.8675 -40.8675 -14.0742 -14.0742 -14.0116 -14.0116 -6.4934 -6.4934 -3.0452 -3.0452 -2.8846 -2.8846 -1.8362 -1.8362 -1.5652 -1.5652 -1.3619 -1.3619 -1.1285 -1.1285 0.0390 0.0390 3.3645 3.3645 3.4763 3.4763 4.4310 4.4310 5.1225 5.1225 5.4758 5.4758 5.6701 5.6701 6.2333 6.2333 6.3470 6.3470 8.7234 8.7234 8.8477 8.8477 10.3762 10.3762 10.7222 10.7222 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 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 11831 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1173 -41.1173 -40.8675 -40.8675 -14.0701 -14.0701 -14.0211 -14.0211 -6.6205 -6.6205 -2.9737 -2.9737 -2.8277 -2.8277 -1.7261 -1.7261 -1.4987 -1.4987 -1.4368 -1.4368 -1.1655 -1.1655 1.6319 1.6319 2.1307 2.1307 4.2169 4.2169 4.3429 4.3429 4.6275 4.6275 4.7039 4.7039 5.1655 5.1655 5.4515 5.4515 5.9815 5.9815 8.8364 8.8364 8.9974 8.9974 10.0582 10.0582 10.7866 10.7866 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 0.0000 0.0000 k = 0.2000 0.5774 0.2123 ( 11842 PWs) bands (ev): -76.6356 -76.6356 -45.4699 -45.4699 -41.1174 -41.1174 -40.8675 -40.8675 -14.0643 -14.0643 -14.0231 -14.0231 -6.5802 -6.5802 -3.0017 -3.0017 -2.8682 -2.8682 -1.8181 -1.8181 -1.4812 -1.4812 -1.4038 -1.4038 -1.1509 -1.1509 0.7168 0.7168 3.3047 3.3047 3.7341 3.7341 3.8506 3.8506 5.0639 5.0639 5.3386 5.3386 5.4651 5.4651 5.5275 5.5275 5.9597 5.9597 8.9736 8.9736 9.3022 9.3022 9.8504 9.8504 10.5441 10.5441 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 0.0000 0.0000 k = 0.2000 0.5774 0.4246 ( 11837 PWs) bands (ev): -76.6356 -76.6356 -45.4699 -45.4699 -41.1174 -41.1174 -40.8675 -40.8675 -14.0526 -14.0526 -14.0289 -14.0289 -6.5119 -6.5119 -3.0526 -3.0526 -2.9319 -2.9319 -1.8923 -1.8923 -1.5467 -1.5467 -1.3791 -1.3791 -1.0888 -1.0888 0.1177 0.1177 3.3856 3.3856 3.5089 3.5089 4.4758 4.4758 5.1142 5.1142 5.4789 5.4789 5.7496 5.7496 6.2381 6.2381 6.3470 6.3470 8.7040 8.7040 9.0640 9.0640 10.4285 10.4285 10.6879 10.6879 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 0.0000 0.0000 k = 0.0000 0.2309-0.2123 ( 11819 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1173 -41.1173 -40.8675 -40.8675 -14.1343 -14.1343 -13.9626 -13.9626 -6.5250 -6.5250 -3.0795 -3.0795 -2.7060 -2.7060 -1.8187 -1.8187 -1.5668 -1.5668 -1.2856 -1.2856 -1.0930 -1.0930 0.5717 0.5717 3.2025 3.2025 3.6481 3.6481 3.7317 3.7317 5.0646 5.0646 5.2832 5.2832 5.4108 5.4108 5.5656 5.5656 5.7519 5.7519 8.9966 8.9966 9.4644 9.4644 9.7958 9.7958 10.5225 10.5225 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 0.0000 0.0000 k = 0.0000 0.2309-0.4246 ( 11833 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1174 -41.1174 -40.8675 -40.8675 -14.0949 -14.0949 -13.9979 -13.9979 -6.4630 -6.4630 -3.0171 -3.0171 -2.8257 -2.8257 -1.7675 -1.7675 -1.5092 -1.5092 -1.3913 -1.3913 -1.1932 -1.1932 -0.0836 -0.0836 3.3214 3.3214 3.4006 3.4006 4.3643 4.3643 5.1474 5.1474 5.4870 5.4870 5.5831 5.5831 6.2079 6.2079 6.3258 6.3258 8.5102 8.5102 8.7091 8.7091 10.5206 10.5206 10.6980 10.6980 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 0.0000 0.0000 k = 0.0000 0.4619-0.2123 ( 11830 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1173 -41.1173 -40.8675 -40.8675 -14.0899 -14.0899 -13.9999 -13.9999 -6.5660 -6.5660 -3.0602 -3.0602 -2.7950 -2.7950 -1.8596 -1.8596 -1.4751 -1.4751 -1.3887 -1.3887 -1.0789 -1.0789 0.6618 0.6618 3.2773 3.2773 3.6551 3.6551 3.8524 3.8524 5.0524 5.0524 5.3201 5.3201 5.4240 5.4240 5.5558 5.5558 5.9253 5.9253 8.9891 8.9891 9.4578 9.4578 9.8001 9.8001 10.9255 10.9255 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 0.0000 0.0000 k = 0.0000 0.4619-0.4246 ( 11829 PWs) bands (ev): -76.6356 -76.6356 -45.4698 -45.4698 -41.1174 -41.1174 -40.8675 -40.8675 -14.0679 -14.0679 -14.0163 -14.0163 -6.5003 -6.5003 -3.0710 -3.0710 -2.8796 -2.8796 -1.8789 -1.8789 -1.5528 -1.5528 -1.3570 -1.3570 -1.0914 -1.0914 0.0539 0.0539 3.3277 3.3277 3.5271 3.5271 4.4480 4.4480 5.1097 5.1097 5.4672 5.4672 5.6507 5.6507 6.2463 6.2463 6.3726 6.3726 8.6370 8.6370 9.2571 9.2571 10.4413 10.4413 10.8274 10.8274 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 0.0000 0.0000 the Fermi energy is 6.8679 ev ! total energy = -363.20095824 Ry Harris-Foulkes estimate = -363.20095824 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.47480481 Ry hartree contribution = 134.03489925 Ry xc contribution = -52.58447324 Ry ewald contribution = -205.17657943 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2PdC2.save init_run : 2.09s CPU 2.39s WALL ( 1 calls) electrons : 60.98s CPU 64.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 1.38s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 49.98s CPU 51.21s WALL ( 12 calls) sum_band : 7.60s CPU 8.27s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.15s WALL ( 13 calls) newd : 3.25s CPU 4.04s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.32s WALL ( 475 calls) cegterg : 44.03s CPU 44.35s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.34s WALL ( 228 calls) addusdens : 0.76s CPU 1.36s WALL ( 12 calls) Called by *egterg: h_psi : 32.66s CPU 32.91s WALL ( 1019 calls) s_psi : 1.42s CPU 1.36s WALL ( 1019 calls) g_psi : 0.12s CPU 0.09s WALL ( 772 calls) cdiaghg : 6.12s CPU 6.08s WALL ( 1000 calls) cegterg:over : 1.51s CPU 1.57s WALL ( 772 calls) cegterg:upda : 1.46s CPU 1.59s WALL ( 772 calls) cegterg:last : 0.44s CPU 0.45s WALL ( 228 calls) cdiaghg:chol : 0.32s CPU 0.37s WALL ( 1000 calls) cdiaghg:inve : 0.29s CPU 0.23s WALL ( 1000 calls) cdiaghg:para : 0.44s CPU 0.37s WALL ( 2000 calls) Called by h_psi: h_psi:vloc : 28.09s CPU 28.30s WALL ( 1019 calls) h_psi:vnl : 4.44s CPU 4.50s WALL ( 1019 calls) add_vuspsi : 2.54s CPU 2.60s WALL ( 1019 calls) General routines calbec : 2.56s CPU 2.55s WALL ( 1247 calls) fft : 0.31s CPU 0.33s WALL ( 387 calls) ffts : 0.03s CPU 0.04s WALL ( 100 calls) fftw : 30.32s CPU 30.66s WALL ( 157776 calls) interpolate : 0.12s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 9.36s CPU 9.38s WALL ( 158263 calls) PWSCF : 1m 6.31s CPU 1m13.19s WALL This run was terminated on: 16:10: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=