Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:28 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 62 16 4333 2736 384 Max 85 63 17 4337 2763 391 Sum 6067 4483 1213 312083 197953 27941 bravais-lattice index = 14 lattice parameter (alat) = 14.2577 a.u. unit-cell volume = 2049.4144 (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)= 14.257660 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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. # 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 Br 7.00 79.90400 Br( 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: 312083 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 197953 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 722, 84) NL pseudopotentials 1.33 Mb ( 361, 242) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4334) G-vector shells 0.01 Mb ( 1266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.70 Mb ( 722, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.62 Mb ( 242, 2, 84) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 69.92330, renormalised to 70.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 123.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 19.2 secs total energy = -322.93332666 Ry Harris-Foulkes estimate = -323.90244924 Ry estimated scf accuracy < 1.19804723 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 3.3 total cpu time spent up to now is 30.1 secs total energy = -322.83818742 Ry Harris-Foulkes estimate = -325.02851157 Ry estimated scf accuracy < 6.12041212 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 3.2 total cpu time spent up to now is 39.8 secs total energy = -323.69077298 Ry Harris-Foulkes estimate = -323.70111709 Ry estimated scf accuracy < 0.02095716 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 9.9 total cpu time spent up to now is 53.7 secs total energy = -323.69631720 Ry Harris-Foulkes estimate = -323.69714971 Ry estimated scf accuracy < 0.00222732 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.18E-06, avg # of iterations = 6.4 total cpu time spent up to now is 64.6 secs total energy = -323.69668990 Ry Harris-Foulkes estimate = -323.69692011 Ry estimated scf accuracy < 0.00063735 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 73.1 secs total energy = -323.69681928 Ry Harris-Foulkes estimate = -323.69682175 Ry estimated scf accuracy < 0.00002372 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 3.5 total cpu time spent up to now is 82.9 secs total energy = -323.69682559 Ry Harris-Foulkes estimate = -323.69682559 Ry estimated scf accuracy < 0.00000082 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 4.0 total cpu time spent up to now is 94.6 secs total energy = -323.69682615 Ry Harris-Foulkes estimate = -323.69682622 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 102.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24693 PWs) bands (ev): -14.8040 -14.8040 -14.7769 -14.7769 -10.6181 -10.6181 -10.0736 -10.0736 -10.0390 -10.0390 -10.0390 -10.0390 -9.9601 -9.9601 -9.9601 -9.9601 -3.7377 -3.7377 -3.6205 -3.6205 -2.4703 -2.4703 -2.4703 -2.4703 -2.2446 -2.2446 -2.2446 -2.2446 -1.4719 -1.4719 -0.8860 -0.8860 -0.8860 -0.8860 0.0711 0.0711 0.0711 0.0711 0.3512 0.3512 0.6663 0.6663 0.7544 0.7544 0.7544 0.7544 2.3835 2.3835 2.3835 2.3835 2.5450 2.5450 2.5579 2.5579 2.5579 2.5579 2.6023 2.6023 2.9281 2.9281 3.0502 3.0502 3.1718 3.1718 3.1718 3.1718 3.3389 3.3389 3.3389 3.3389 5.2779 5.2779 5.2779 5.2779 7.4196 7.4196 8.7804 8.7804 8.7849 8.7849 8.7850 8.7850 9.4061 9.4061 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 ( 24753 PWs) bands (ev): -14.7987 -14.7987 -14.7797 -14.7797 -10.5858 -10.5858 -10.1151 -10.1151 -10.0458 -10.0458 -10.0313 -10.0313 -9.9762 -9.9762 -9.9705 -9.9705 -3.6854 -3.6854 -3.6046 -3.6046 -2.4033 -2.4033 -2.3414 -2.3414 -2.2394 -2.2394 -2.1878 -2.1878 -1.3020 -1.3020 -0.9413 -0.9413 -0.9371 -0.9371 -0.0182 -0.0182 0.0271 0.0271 0.3473 0.3473 0.5169 0.5169 0.8937 0.8937 0.9411 0.9411 2.1746 2.1746 2.1877 2.1877 2.2834 2.2834 2.5419 2.5419 2.5842 2.5842 2.6402 2.6402 2.8246 2.8246 2.8698 2.8698 3.0847 3.0847 3.1008 3.1008 3.1392 3.1392 3.1961 3.1961 5.1004 5.1004 5.1229 5.1229 8.0114 8.0114 9.2191 9.2191 9.2321 9.2322 9.3074 9.3074 9.6896 9.6896 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 ( 24742 PWs) bands (ev): -14.7880 -14.7880 -14.7878 -14.7878 -10.5429 -10.5429 -10.1844 -10.1844 -10.0195 -10.0195 -10.0192 -10.0192 -10.0077 -10.0077 -9.9852 -9.9852 -3.6163 -3.6163 -3.6058 -3.6058 -2.3066 -2.3066 -2.2601 -2.2601 -2.1654 -2.1654 -2.1555 -2.1555 -1.1047 -1.1047 -0.9899 -0.9899 -0.9875 -0.9875 -0.1076 -0.1076 -0.0111 -0.0111 0.2940 0.2940 0.3568 0.3568 1.1203 1.1203 1.1428 1.1428 1.8068 1.8068 2.0677 2.0677 2.0947 2.0947 2.4382 2.4382 2.6422 2.6422 2.6499 2.6499 2.6923 2.6923 2.7670 2.7670 2.8936 2.8936 2.9971 2.9971 3.0508 3.0508 3.0884 3.0884 4.9632 4.9632 5.0021 5.0021 8.7218 8.7218 9.7950 9.7950 9.9258 9.9258 9.9791 10.0227 10.0247 10.0712 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 ( 24753 PWs) bands (ev): -14.7987 -14.7987 -14.7797 -14.7797 -10.5858 -10.5858 -10.1151 -10.1151 -10.0458 -10.0458 -10.0313 -10.0313 -9.9762 -9.9762 -9.9705 -9.9705 -3.6854 -3.6854 -3.6046 -3.6046 -2.4033 -2.4033 -2.3414 -2.3414 -2.2394 -2.2394 -2.1878 -2.1878 -1.3020 -1.3020 -0.9413 -0.9413 -0.9371 -0.9371 -0.0182 -0.0182 0.0271 0.0271 0.3473 0.3473 0.5169 0.5169 0.8937 0.8937 0.9411 0.9411 2.1746 2.1746 2.1877 2.1877 2.2834 2.2834 2.5419 2.5419 2.5842 2.5842 2.6401 2.6401 2.8246 2.8246 2.8698 2.8698 3.0847 3.0847 3.1008 3.1008 3.1392 3.1392 3.1961 3.1961 5.1004 5.1004 5.1229 5.1229 8.0114 8.0114 9.2191 9.2191 9.2321 9.2321 9.3074 9.3074 9.6896 9.6897 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 ( 24757 PWs) bands (ev): -14.7977 -14.7977 -14.7798 -14.7798 -10.5769 -10.5769 -10.0919 -10.0919 -10.0649 -10.0649 -10.0471 -10.0471 -9.9983 -9.9983 -9.9572 -9.9572 -3.6693 -3.6693 -3.5967 -3.5967 -2.3647 -2.3647 -2.3195 -2.3195 -2.2040 -2.2040 -2.1960 -2.1960 -1.2644 -1.2644 -0.9995 -0.9995 -0.8948 -0.8948 -0.0347 -0.0347 -0.0052 -0.0052 0.3455 0.3455 0.7390 0.7390 0.7415 0.7415 0.9025 0.9025 2.1691 2.1691 2.2609 2.2609 2.2695 2.2695 2.3700 2.3700 2.4837 2.4837 2.6378 2.6378 2.7707 2.7707 2.8838 2.8838 2.8877 2.8877 3.0011 3.0011 3.2466 3.2466 3.2693 3.2693 4.7721 4.7721 5.2704 5.2704 8.2159 8.2159 9.3225 9.3225 9.4457 9.4458 9.5781 9.5782 10.0597 10.0597 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 ( 24777 PWs) bands (ev): -14.7906 -14.7906 -14.7844 -14.7844 -10.5350 -10.5350 -10.1633 -10.1633 -10.0555 -10.0555 -10.0355 -10.0355 -10.0132 -10.0132 -9.9681 -9.9681 -3.6095 -3.6095 -3.5866 -3.5866 -2.2673 -2.2673 -2.2085 -2.2085 -2.1756 -2.1756 -2.1483 -2.1483 -1.1320 -1.1320 -0.9842 -0.9842 -0.9503 -0.9503 -0.1288 -0.1288 -0.0641 -0.0641 0.3404 0.3404 0.5811 0.5811 0.9411 0.9411 1.0577 1.0577 1.8928 1.8928 2.0953 2.0953 2.1727 2.1727 2.2613 2.2613 2.4509 2.4509 2.5642 2.5642 2.6330 2.6330 2.7658 2.7658 2.7975 2.7975 2.8904 2.8904 3.1218 3.1218 3.2462 3.2462 4.6272 4.6272 5.1171 5.1171 8.8869 8.8869 10.0527 10.0527 10.1371 10.1371 10.3069 10.3070 10.3694 10.3694 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 ( 24778 PWs) bands (ev): -14.7924 -14.7924 -14.7834 -14.7834 -10.5472 -10.5472 -10.1591 -10.1591 -10.0600 -10.0600 -10.0205 -10.0205 -9.9948 -9.9948 -9.9775 -9.9775 -3.6287 -3.6287 -3.5914 -3.5914 -2.3040 -2.3040 -2.2242 -2.2242 -2.2115 -2.2115 -2.1571 -2.1571 -1.1058 -1.1058 -1.0092 -1.0092 -0.9886 -0.9886 -0.1012 -0.1012 -0.0421 -0.0421 0.3400 0.3400 0.5988 0.5988 0.8181 0.8181 1.1327 1.1327 1.9569 1.9569 2.1189 2.1189 2.1883 2.1883 2.2755 2.2755 2.4757 2.4757 2.6673 2.6673 2.6911 2.6911 2.7737 2.7737 2.9031 2.9031 2.9876 2.9876 3.0334 3.0334 3.2101 3.2101 4.9116 4.9116 4.9748 4.9748 8.6584 8.6584 9.7286 9.7286 9.9605 9.9605 10.0374 10.0374 10.2118 10.2118 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 ( 24742 PWs) bands (ev): -14.7880 -14.7880 -14.7878 -14.7878 -10.5429 -10.5429 -10.1844 -10.1844 -10.0195 -10.0195 -10.0192 -10.0192 -10.0077 -10.0077 -9.9852 -9.9852 -3.6163 -3.6163 -3.6058 -3.6058 -2.3066 -2.3066 -2.2601 -2.2601 -2.1654 -2.1654 -2.1555 -2.1555 -1.1047 -1.1047 -0.9899 -0.9899 -0.9875 -0.9875 -0.1076 -0.1076 -0.0111 -0.0111 0.2940 0.2940 0.3568 0.3568 1.1203 1.1203 1.1428 1.1428 1.8068 1.8068 2.0677 2.0677 2.0947 2.0947 2.4382 2.4382 2.6422 2.6422 2.6499 2.6499 2.6923 2.6923 2.7670 2.7670 2.8936 2.8936 2.9971 2.9971 3.0508 3.0508 3.0884 3.0884 4.9632 4.9632 5.0021 5.0021 8.7218 8.7218 9.7950 9.7950 9.9257 9.9258 9.9791 9.9802 10.0247 10.0717 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 ( 24777 PWs) bands (ev): -14.7906 -14.7906 -14.7844 -14.7844 -10.5350 -10.5350 -10.1633 -10.1633 -10.0555 -10.0555 -10.0355 -10.0355 -10.0132 -10.0132 -9.9681 -9.9681 -3.6095 -3.6095 -3.5866 -3.5866 -2.2673 -2.2673 -2.2085 -2.2085 -2.1756 -2.1756 -2.1483 -2.1483 -1.1320 -1.1320 -0.9842 -0.9842 -0.9503 -0.9503 -0.1288 -0.1288 -0.0641 -0.0641 0.3404 0.3404 0.5811 0.5811 0.9411 0.9411 1.0577 1.0577 1.8928 1.8928 2.0953 2.0953 2.1727 2.1727 2.2613 2.2613 2.4509 2.4509 2.5642 2.5642 2.6330 2.6330 2.7658 2.7658 2.7975 2.7975 2.8904 2.8904 3.1218 3.1218 3.2462 3.2462 4.6272 4.6272 5.1171 5.1171 8.8869 8.8869 10.0527 10.0527 10.1371 10.1371 10.3069 10.3069 10.3694 10.3695 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 ( 24764 PWs) bands (ev): -14.7914 -14.7914 -14.7827 -14.7827 -10.5284 -10.5284 -10.1156 -10.1156 -10.0849 -10.0849 -10.0550 -10.0550 -10.0441 -10.0441 -9.9542 -9.9542 -3.5989 -3.5989 -3.5727 -3.5727 -2.2496 -2.2496 -2.1640 -2.1640 -2.1467 -2.1467 -2.1374 -2.1374 -1.2229 -1.2229 -0.9105 -0.9105 -0.8849 -0.8849 -0.1792 -0.1792 -0.0689 -0.0689 0.3526 0.3526 0.7142 0.7142 0.7882 0.7882 1.0663 1.0663 1.8085 1.8085 2.1888 2.1888 2.2344 2.2344 2.2600 2.2600 2.3454 2.3454 2.4202 2.4202 2.5547 2.5547 2.5637 2.5637 2.8339 2.8339 2.8468 2.8468 3.2395 3.2395 3.3050 3.3050 4.2660 4.2660 5.2637 5.2637 9.0630 9.0630 10.1221 10.1221 10.3121 10.3121 10.4357 10.4357 10.6411 10.6412 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 ( 24777 PWs) bands (ev): -14.7906 -14.7906 -14.7844 -14.7844 -10.5350 -10.5350 -10.1633 -10.1633 -10.0555 -10.0555 -10.0355 -10.0355 -10.0132 -10.0132 -9.9681 -9.9681 -3.6095 -3.6095 -3.5866 -3.5866 -2.2673 -2.2673 -2.2085 -2.2085 -2.1756 -2.1756 -2.1483 -2.1483 -1.1320 -1.1320 -0.9842 -0.9842 -0.9503 -0.9503 -0.1288 -0.1288 -0.0641 -0.0641 0.3404 0.3404 0.5811 0.5811 0.9411 0.9411 1.0577 1.0577 1.8928 1.8928 2.0953 2.0953 2.1727 2.1727 2.2613 2.2613 2.4509 2.4509 2.5642 2.5642 2.6330 2.6330 2.7658 2.7658 2.7975 2.7975 2.8904 2.8904 3.1218 3.1218 3.2462 3.2462 4.6272 4.6272 5.1171 5.1171 8.8869 8.8869 10.0527 10.0527 10.1371 10.1371 10.3069 10.3069 10.3694 10.3694 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 ( 24778 PWs) bands (ev): -14.7924 -14.7924 -14.7834 -14.7834 -10.5472 -10.5472 -10.1591 -10.1591 -10.0600 -10.0600 -10.0205 -10.0205 -9.9948 -9.9948 -9.9775 -9.9775 -3.6287 -3.6287 -3.5914 -3.5914 -2.3040 -2.3040 -2.2242 -2.2242 -2.2115 -2.2115 -2.1571 -2.1571 -1.1058 -1.1058 -1.0092 -1.0092 -0.9886 -0.9886 -0.1012 -0.1012 -0.0421 -0.0421 0.3400 0.3400 0.5988 0.5988 0.8181 0.8181 1.1326 1.1326 1.9569 1.9569 2.1189 2.1189 2.1883 2.1883 2.2755 2.2755 2.4757 2.4757 2.6673 2.6673 2.6911 2.6911 2.7737 2.7737 2.9031 2.9031 2.9876 2.9876 3.0334 3.0334 3.2101 3.2101 4.9116 4.9116 4.9748 4.9748 8.6584 8.6584 9.7286 9.7286 9.9605 9.9605 10.0374 10.0374 10.2117 10.2118 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 ( 24784 PWs) bands (ev): -14.7871 -14.7871 -14.7870 -14.7870 -10.5206 -10.5206 -10.1710 -10.1710 -10.0709 -10.0709 -10.0476 -10.0476 -9.9948 -9.9948 -9.9771 -9.9771 -3.5879 -3.5879 -3.5837 -3.5837 -2.2056 -2.2056 -2.1991 -2.1991 -2.1578 -2.1578 -2.1416 -2.1416 -1.1181 -1.1181 -1.0229 -1.0229 -0.8937 -0.8937 -0.1336 -0.1336 -0.1181 -0.1181 0.3266 0.3266 0.8316 0.8316 0.8589 0.8589 0.9334 0.9334 1.9045 1.9045 2.1087 2.1087 2.1402 2.1402 2.2040 2.2040 2.3434 2.3434 2.4351 2.4351 2.6180 2.6180 2.6928 2.6928 2.7971 2.7971 2.9491 2.9491 3.0279 3.0279 3.2757 3.2757 4.5655 4.5655 5.0496 5.0496 9.1082 9.1082 10.5564 10.5564 10.5573 10.5574 10.7614 10.7617 10.7689 10.7690 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 3.7887 ev ! total energy = -323.69682618 Ry Harris-Foulkes estimate = -323.69682618 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.74555098 Ry hartree contribution = 57.45189400 Ry xc contribution = -88.34257847 Ry ewald contribution = -241.06059073 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2PtBr6.save init_run : 3.41s CPU 3.66s WALL ( 1 calls) electrons : 91.44s CPU 92.88s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 2.72s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 77.73s CPU 78.35s WALL ( 9 calls) sum_band : 11.14s CPU 11.57s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.16s CPU 0.16s WALL ( 10 calls) newd : 2.39s CPU 2.78s WALL ( 10 calls) mix_rho : 0.11s CPU 0.12s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.23s WALL ( 247 calls) cegterg : 74.14s CPU 74.68s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.26s WALL ( 117 calls) addusdens : 0.44s CPU 0.76s WALL ( 9 calls) Called by *egterg: h_psi : 56.89s CPU 57.47s WALL ( 653 calls) s_psi : 1.60s CPU 1.55s WALL ( 653 calls) g_psi : 0.07s CPU 0.08s WALL ( 523 calls) cdiaghg : 10.87s CPU 10.97s WALL ( 640 calls) cegterg:over : 2.45s CPU 2.44s WALL ( 523 calls) cegterg:upda : 2.30s CPU 2.28s WALL ( 523 calls) cegterg:last : 0.69s CPU 0.69s WALL ( 117 calls) cdiaghg:chol : 0.54s CPU 0.54s WALL ( 640 calls) cdiaghg:inve : 0.27s CPU 0.34s WALL ( 640 calls) cdiaghg:para : 0.74s CPU 0.67s WALL ( 1280 calls) Called by h_psi: h_psi:vloc : 51.93s CPU 52.39s WALL ( 653 calls) h_psi:vnl : 4.84s CPU 4.99s WALL ( 653 calls) add_vuspsi : 2.62s CPU 2.69s WALL ( 653 calls) General routines calbec : 2.95s CPU 3.05s WALL ( 770 calls) fft : 0.38s CPU 0.41s WALL ( 294 calls) ffts : 0.08s CPU 0.08s WALL ( 76 calls) fftw : 58.12s CPU 58.65s WALL ( 131408 calls) interpolate : 0.18s CPU 0.19s WALL ( 76 calls) Parallel routines fft_scatter : 24.77s CPU 24.95s WALL ( 131778 calls) PWSCF : 1m40.75s CPU 1m47.97s WALL This run was terminated on: 4:23:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=