Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:39:23 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 Rb.rel-pbe-spn-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 72 30 8 3438 945 139 Max 73 31 9 3442 964 145 Sum 5197 2221 625 247649 68873 10177 bravais-lattice index = 14 lattice parameter (alat) = 13.2074 a.u. unit-cell volume = 1629.0512 (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 = 46.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.207377 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) Pt 10.00 195.08400 Pt( 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: 247649 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 68873 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 236, 84) NL pseudopotentials 0.55 Mb ( 118, 306) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3439) G-vector shells 0.01 Mb ( 1023) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 236, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.78 Mb ( 306, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 69.95409, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 84.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 11.2 secs total energy = -391.16481111 Ry Harris-Foulkes estimate = -392.20248251 Ry estimated scf accuracy < 1.27841857 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 3.5 total cpu time spent up to now is 17.3 secs total energy = -391.16773884 Ry Harris-Foulkes estimate = -393.20690587 Ry estimated scf accuracy < 5.38961980 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 3.2 total cpu time spent up to now is 22.4 secs total energy = -391.98331137 Ry Harris-Foulkes estimate = -391.98966958 Ry estimated scf accuracy < 0.01488333 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 8.8 total cpu time spent up to now is 31.2 secs total energy = -391.98995558 Ry Harris-Foulkes estimate = -391.99053746 Ry estimated scf accuracy < 0.00187074 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.67E-06, avg # of iterations = 5.6 total cpu time spent up to now is 37.1 secs total energy = -391.99022799 Ry Harris-Foulkes estimate = -391.99027401 Ry estimated scf accuracy < 0.00017028 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.43E-07, avg # of iterations = 3.4 total cpu time spent up to now is 42.1 secs total energy = -391.99026225 Ry Harris-Foulkes estimate = -391.99026104 Ry estimated scf accuracy < 0.00000212 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 48.2 secs total energy = -391.99026339 Ry Harris-Foulkes estimate = -391.99026345 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 53.1 secs total energy = -391.99026346 Ry Harris-Foulkes estimate = -391.99026352 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 57.8 secs total energy = -391.99026349 Ry Harris-Foulkes estimate = -391.99026350 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 62.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8609 PWs) bands (ev): -21.2597 -21.2597 -21.2521 -21.2521 -11.4120 -11.4120 -10.5568 -10.5568 -10.5101 -10.5101 -10.5101 -10.5101 -10.4812 -10.4812 -10.4812 -10.4812 -6.0501 -6.0501 -5.9789 -5.9789 -5.2137 -5.2137 -5.2137 -5.2137 -5.1164 -5.1164 -5.1164 -5.1164 -2.1010 -2.1010 -1.8278 -1.8278 -1.8278 -1.8278 -0.9784 -0.9784 -0.9784 -0.9784 -0.7470 -0.7470 -0.1324 -0.1324 0.1279 0.1279 0.1279 0.1279 1.9113 1.9113 1.9113 1.9113 1.9713 1.9713 2.2071 2.2071 2.3144 2.3144 2.3144 2.3144 2.4010 2.4010 2.4010 2.4010 2.7220 2.7220 2.7693 2.7693 2.7921 2.7921 2.7921 2.7921 5.8105 5.8105 5.8105 5.8105 8.6513 8.6513 8.9635 8.9635 9.7793 9.7793 9.7793 9.7793 10.1201 10.1201 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 ( 8591 PWs) bands (ev): -21.2585 -21.2585 -21.2531 -21.2531 -11.3730 -11.3730 -10.5963 -10.5963 -10.5484 -10.5484 -10.5471 -10.5471 -10.4816 -10.4816 -10.4473 -10.4473 -6.0171 -6.0171 -5.9695 -5.9695 -5.1844 -5.1844 -5.1560 -5.1560 -5.1149 -5.1149 -5.0945 -5.0945 -1.9209 -1.9209 -1.8880 -1.8880 -1.8820 -1.8820 -1.0083 -1.0083 -0.9934 -0.9934 -0.7303 -0.7303 -0.1543 -0.1543 0.2112 0.2112 0.3411 0.3411 1.6842 1.6842 1.7036 1.7036 1.7923 1.7923 2.0166 2.0166 2.2378 2.2378 2.3165 2.3165 2.3991 2.3991 2.5088 2.5088 2.5521 2.5521 2.6056 2.6056 2.6720 2.6720 2.9034 2.9034 5.6511 5.6511 5.6624 5.6624 9.3202 9.3202 9.4385 9.4385 10.2314 10.2314 10.2338 10.2338 10.4360 10.4361 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 ( 8604 PWs) bands (ev): -21.2556 -21.2556 -21.2556 -21.2556 -11.3263 -11.3263 -10.6680 -10.6680 -10.5681 -10.5681 -10.5678 -10.5678 -10.4756 -10.4756 -10.4297 -10.4297 -5.9772 -5.9772 -5.9678 -5.9678 -5.1433 -5.1433 -5.1247 -5.1247 -5.0867 -5.0867 -5.0821 -5.0821 -1.9594 -1.9594 -1.9334 -1.9334 -1.6981 -1.6981 -1.0143 -1.0143 -0.9990 -0.9990 -0.6977 -0.6977 -0.3019 -0.3019 0.4124 0.4124 0.5691 0.5691 1.3528 1.3528 1.5240 1.5240 1.5257 1.5257 2.1392 2.1392 2.2259 2.2259 2.2737 2.2737 2.3248 2.3248 2.3610 2.3610 2.4219 2.4219 2.5234 2.5234 2.5755 2.5755 2.9696 2.9696 5.5139 5.5139 5.5400 5.5400 10.1782 10.1782 10.3632 10.3632 10.4025 10.4025 11.0805 11.0819 11.1101 11.1101 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 ( 8591 PWs) bands (ev): -21.2585 -21.2585 -21.2531 -21.2531 -11.3730 -11.3730 -10.5963 -10.5963 -10.5484 -10.5484 -10.5471 -10.5471 -10.4816 -10.4816 -10.4473 -10.4473 -6.0171 -6.0171 -5.9695 -5.9695 -5.1844 -5.1844 -5.1560 -5.1560 -5.1149 -5.1149 -5.0945 -5.0945 -1.9209 -1.9209 -1.8880 -1.8880 -1.8820 -1.8820 -1.0083 -1.0083 -0.9934 -0.9934 -0.7303 -0.7303 -0.1543 -0.1543 0.2112 0.2112 0.3411 0.3411 1.6842 1.6842 1.7036 1.7036 1.7923 1.7923 2.0166 2.0166 2.2378 2.2378 2.3165 2.3165 2.3991 2.3991 2.5088 2.5088 2.5521 2.5521 2.6056 2.6056 2.6720 2.6720 2.9034 2.9034 5.6511 5.6511 5.6624 5.6624 9.3202 9.3202 9.4385 9.4385 10.2314 10.2314 10.2338 10.2338 10.4360 10.4361 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 ( 8620 PWs) bands (ev): -21.2583 -21.2583 -21.2532 -21.2532 -11.3616 -11.3616 -10.6116 -10.6116 -10.5573 -10.5573 -10.5059 -10.5059 -10.4948 -10.4948 -10.4766 -10.4766 -6.0066 -6.0066 -5.9653 -5.9653 -5.1649 -5.1649 -5.1495 -5.1495 -5.1039 -5.1039 -5.0948 -5.0948 -2.0260 -2.0260 -1.8346 -1.8346 -1.8049 -1.8049 -1.0281 -1.0281 -0.9929 -0.9929 -0.7231 -0.7231 -0.0289 -0.0289 0.1922 0.1922 0.3104 0.3104 1.7022 1.7022 1.7482 1.7482 1.8135 1.8135 1.8302 1.8302 2.1310 2.1310 2.2151 2.2151 2.3121 2.3121 2.4279 2.4279 2.4852 2.4852 2.6345 2.6345 2.7632 2.7632 3.0097 3.0097 5.3529 5.3529 5.8065 5.8065 9.5486 9.5486 9.6089 9.6089 10.3204 10.3204 10.4404 10.4404 10.7093 10.7093 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 ( 8575 PWs) bands (ev): -21.2565 -21.2565 -21.2547 -21.2547 -11.3155 -11.3155 -10.6760 -10.6760 -10.5682 -10.5682 -10.5439 -10.5439 -10.4890 -10.4890 -10.4568 -10.4568 -5.9705 -5.9705 -5.9588 -5.9588 -5.1249 -5.1249 -5.1044 -5.1044 -5.0921 -5.0921 -5.0799 -5.0799 -2.0648 -2.0648 -1.8950 -1.8950 -1.6003 -1.6003 -1.0511 -1.0511 -1.0055 -1.0055 -0.7045 -0.7045 -0.0486 -0.0486 0.3228 0.3228 0.4840 0.4840 1.4519 1.4519 1.5589 1.5589 1.6712 1.6712 1.8303 1.8303 1.8801 1.8801 2.1817 2.1817 2.2223 2.2223 2.2917 2.2917 2.4666 2.4666 2.6121 2.6121 2.6969 2.6969 3.0877 3.0877 5.2030 5.2030 5.6611 5.6611 10.3215 10.3215 10.5160 10.5161 11.0063 11.0063 11.0780 11.0780 11.1907 11.1907 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 ( 8574 PWs) bands (ev): -21.2569 -21.2569 -21.2543 -21.2543 -11.3294 -11.3294 -10.6628 -10.6628 -10.5686 -10.5686 -10.5391 -10.5391 -10.4919 -10.4919 -10.4437 -10.4437 -5.9825 -5.9825 -5.9613 -5.9613 -5.1417 -5.1417 -5.1088 -5.1088 -5.1041 -5.1041 -5.0842 -5.0842 -1.9647 -1.9647 -1.9430 -1.9430 -1.6944 -1.6944 -1.0376 -1.0376 -1.0067 -1.0067 -0.7151 -0.7151 -0.0560 -0.0560 0.2236 0.2236 0.5177 0.5177 1.4747 1.4747 1.6577 1.6577 1.7182 1.7182 1.7889 1.7889 1.8949 1.8949 2.2597 2.2597 2.3694 2.3694 2.4227 2.4227 2.4842 2.4842 2.5650 2.5650 2.6273 2.6273 3.0258 3.0258 5.4725 5.4725 5.5211 5.5211 10.0656 10.0656 10.1816 10.1816 10.8326 10.8326 10.8350 10.8350 10.9220 10.9220 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 ( 8604 PWs) bands (ev): -21.2556 -21.2556 -21.2556 -21.2556 -11.3263 -11.3263 -10.6680 -10.6680 -10.5681 -10.5681 -10.5678 -10.5678 -10.4756 -10.4756 -10.4297 -10.4297 -5.9772 -5.9772 -5.9678 -5.9678 -5.1433 -5.1433 -5.1247 -5.1247 -5.0867 -5.0867 -5.0821 -5.0821 -1.9594 -1.9594 -1.9334 -1.9334 -1.6981 -1.6981 -1.0143 -1.0143 -0.9990 -0.9990 -0.6977 -0.6977 -0.3019 -0.3019 0.4124 0.4124 0.5691 0.5691 1.3528 1.3528 1.5240 1.5240 1.5257 1.5257 2.1392 2.1392 2.2259 2.2259 2.2737 2.2737 2.3248 2.3248 2.3610 2.3610 2.4219 2.4219 2.5234 2.5234 2.5755 2.5755 2.9696 2.9696 5.5139 5.5139 5.5400 5.5400 10.1782 10.1782 10.3632 10.3632 10.4025 10.4025 11.0805 11.0947 11.1101 11.1101 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 ( 8575 PWs) bands (ev): -21.2565 -21.2565 -21.2547 -21.2547 -11.3155 -11.3155 -10.6760 -10.6760 -10.5682 -10.5682 -10.5439 -10.5439 -10.4890 -10.4890 -10.4568 -10.4568 -5.9705 -5.9705 -5.9588 -5.9588 -5.1249 -5.1249 -5.1044 -5.1044 -5.0921 -5.0921 -5.0799 -5.0799 -2.0648 -2.0648 -1.8950 -1.8950 -1.6003 -1.6003 -1.0511 -1.0511 -1.0055 -1.0055 -0.7045 -0.7045 -0.0486 -0.0486 0.3228 0.3228 0.4840 0.4840 1.4519 1.4519 1.5589 1.5589 1.6712 1.6712 1.8303 1.8303 1.8801 1.8801 2.1817 2.1817 2.2223 2.2223 2.2917 2.2917 2.4666 2.4666 2.6121 2.6121 2.6969 2.6969 3.0877 3.0877 5.2030 5.2030 5.6611 5.6611 10.3215 10.3215 10.5160 10.5160 11.0063 11.0063 11.0780 11.0780 11.1907 11.1907 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 ( 8616 PWs) bands (ev): -21.2568 -21.2568 -21.2543 -21.2543 -11.3054 -11.3054 -10.6675 -10.6675 -10.5796 -10.5796 -10.5083 -10.5083 -10.5017 -10.5017 -10.5013 -10.5013 -5.9626 -5.9626 -5.9519 -5.9519 -5.1154 -5.1154 -5.0923 -5.0923 -5.0815 -5.0815 -5.0739 -5.0739 -2.1733 -2.1733 -1.8433 -1.8433 -1.4884 -1.4884 -1.0932 -1.0932 -0.9832 -0.9832 -0.6807 -0.6807 0.0568 0.0568 0.2549 0.2549 0.4924 0.4924 1.3530 1.3530 1.6464 1.6464 1.6757 1.6757 1.7023 1.7023 2.0427 2.0427 2.0758 2.0758 2.0801 2.0801 2.1793 2.1793 2.2183 2.2183 2.7367 2.7367 2.7823 2.7823 3.1740 3.1740 4.8859 4.8859 5.8026 5.8026 10.5105 10.5105 10.6528 10.6528 11.1276 11.1276 11.3067 11.3070 11.9213 11.9215 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 ( 8575 PWs) bands (ev): -21.2565 -21.2565 -21.2547 -21.2547 -11.3155 -11.3155 -10.6760 -10.6760 -10.5682 -10.5682 -10.5439 -10.5439 -10.4890 -10.4890 -10.4568 -10.4568 -5.9705 -5.9705 -5.9588 -5.9588 -5.1249 -5.1249 -5.1044 -5.1044 -5.0921 -5.0921 -5.0799 -5.0799 -2.0648 -2.0648 -1.8950 -1.8950 -1.6003 -1.6003 -1.0511 -1.0511 -1.0055 -1.0055 -0.7045 -0.7045 -0.0486 -0.0486 0.3228 0.3228 0.4840 0.4840 1.4519 1.4519 1.5589 1.5589 1.6712 1.6712 1.8303 1.8303 1.8801 1.8801 2.1817 2.1817 2.2223 2.2223 2.2917 2.2917 2.4666 2.4666 2.6121 2.6121 2.6969 2.6969 3.0877 3.0877 5.2030 5.2030 5.6611 5.6611 10.3215 10.3215 10.5160 10.5160 11.0063 11.0063 11.0780 11.0780 11.1906 11.1907 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 ( 8574 PWs) bands (ev): -21.2569 -21.2569 -21.2543 -21.2543 -11.3294 -11.3294 -10.6628 -10.6628 -10.5686 -10.5686 -10.5391 -10.5391 -10.4919 -10.4919 -10.4437 -10.4437 -5.9825 -5.9825 -5.9613 -5.9613 -5.1417 -5.1417 -5.1088 -5.1088 -5.1041 -5.1041 -5.0842 -5.0842 -1.9647 -1.9647 -1.9430 -1.9430 -1.6944 -1.6944 -1.0376 -1.0376 -1.0067 -1.0067 -0.7151 -0.7151 -0.0560 -0.0560 0.2236 0.2236 0.5177 0.5177 1.4747 1.4747 1.6577 1.6577 1.7182 1.7182 1.7889 1.7889 1.8949 1.8949 2.2597 2.2597 2.3694 2.3694 2.4227 2.4227 2.4842 2.4842 2.5650 2.5650 2.6273 2.6273 3.0258 3.0258 5.4725 5.4725 5.5211 5.5211 10.0656 10.0656 10.1816 10.1816 10.8326 10.8326 10.8350 10.8350 10.9220 10.9220 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 ( 8552 PWs) bands (ev): -21.2555 -21.2555 -21.2555 -21.2555 -11.3000 -11.3000 -10.6969 -10.6969 -10.5609 -10.5609 -10.5430 -10.5430 -10.5031 -10.5031 -10.4594 -10.4594 -5.9579 -5.9579 -5.9566 -5.9566 -5.0991 -5.0991 -5.0981 -5.0981 -5.0863 -5.0863 -5.0814 -5.0814 -2.0820 -2.0820 -1.9248 -1.9248 -1.5102 -1.5102 -1.0477 -1.0477 -1.0321 -1.0321 -0.7091 -0.7091 0.1033 0.1033 0.3448 0.3448 0.3954 0.3954 1.5366 1.5366 1.5884 1.5884 1.6813 1.6813 1.6909 1.6909 1.7277 1.7277 2.0007 2.0007 2.0650 2.0650 2.4147 2.4147 2.4757 2.4757 2.6246 2.6246 2.6774 2.6774 3.1331 3.1331 5.1385 5.1385 5.6026 5.6026 10.5803 10.5803 11.2096 11.2096 11.2208 11.2208 11.5444 11.5446 11.5796 11.5797 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 3.6398 ev ! total energy = -391.99026350 Ry Harris-Foulkes estimate = -391.99026350 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -81.93272447 Ry hartree contribution = 73.79050599 Ry xc contribution = -127.52571320 Ry ewald contribution = -256.32233182 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2PtCl6.save init_run : 2.08s CPU 2.20s WALL ( 1 calls) electrons : 56.34s CPU 56.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.47s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 46.02s CPU 46.50s WALL ( 10 calls) sum_band : 8.16s CPU 8.24s WALL ( 10 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.15s CPU 0.15s WALL ( 11 calls) newd : 1.98s CPU 2.02s WALL ( 11 calls) mix_rho : 0.10s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 273 calls) cegterg : 44.64s CPU 45.06s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.31s WALL ( 130 calls) addusdens : 1.38s CPU 1.39s WALL ( 10 calls) Called by *egterg: h_psi : 27.89s CPU 28.28s WALL ( 685 calls) s_psi : 1.93s CPU 1.94s WALL ( 685 calls) g_psi : 0.02s CPU 0.03s WALL ( 542 calls) cdiaghg : 12.58s CPU 12.69s WALL ( 672 calls) cegterg:over : 1.35s CPU 1.39s WALL ( 542 calls) cegterg:upda : 1.02s CPU 0.94s WALL ( 542 calls) cegterg:last : 0.30s CPU 0.30s WALL ( 130 calls) cdiaghg:chol : 0.54s CPU 0.55s WALL ( 672 calls) cdiaghg:inve : 0.34s CPU 0.37s WALL ( 672 calls) cdiaghg:para : 0.80s CPU 0.80s WALL ( 1344 calls) Called by h_psi: h_psi:vloc : 23.70s CPU 24.00s WALL ( 685 calls) h_psi:vnl : 4.18s CPU 4.24s WALL ( 685 calls) add_vuspsi : 2.22s CPU 2.22s WALL ( 685 calls) General routines calbec : 2.66s CPU 2.72s WALL ( 815 calls) fft : 0.40s CPU 0.38s WALL ( 325 calls) ffts : 0.02s CPU 0.03s WALL ( 84 calls) fftw : 26.28s CPU 26.57s WALL ( 145384 calls) interpolate : 0.13s CPU 0.12s WALL ( 84 calls) Parallel routines fft_scatter : 17.51s CPU 17.94s WALL ( 145793 calls) PWSCF : 1m 3.48s CPU 1m 5.76s WALL This run was terminated on: 9:40:28 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=