Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:45:58 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 93 35 9 5025 1162 168 Max 94 36 10 5029 1188 175 Sum 6697 2527 703 361923 84379 12387 bravais-lattice index = 14 lattice parameter (alat) = 14.9886 a.u. unit-cell volume = 2381.0399 (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 = 41.0000 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)= 14.988582 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Pt 10.00 195.08400 Pt( 1.00) Rb 9.00 85.46780 Rb( 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: 361923 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 84379 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 312, 84) NL pseudopotentials 0.73 Mb ( 156, 306) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5026) G-vector shells 0.01 Mb ( 1399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 312, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.78 Mb ( 306, 2, 84) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 69.95365, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 65.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.1 secs total energy = -384.01544492 Ry Harris-Foulkes estimate = -384.47899380 Ry estimated scf accuracy < 0.59168342 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-04, avg # of iterations = 4.0 total cpu time spent up to now is 25.9 secs total energy = -383.89254627 Ry Harris-Foulkes estimate = -385.08340992 Ry estimated scf accuracy < 3.46524319 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-04, avg # of iterations = 3.3 total cpu time spent up to now is 32.9 secs total energy = -384.37416317 Ry Harris-Foulkes estimate = -384.38092486 Ry estimated scf accuracy < 0.01376803 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 8.8 total cpu time spent up to now is 42.5 secs total energy = -384.37801170 Ry Harris-Foulkes estimate = -384.37853776 Ry estimated scf accuracy < 0.00153471 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.19E-06, avg # of iterations = 10.9 total cpu time spent up to now is 52.9 secs total energy = -384.37824183 Ry Harris-Foulkes estimate = -384.37841269 Ry estimated scf accuracy < 0.00050121 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-07, avg # of iterations = 3.4 total cpu time spent up to now is 58.9 secs total energy = -384.37831785 Ry Harris-Foulkes estimate = -384.37831633 Ry estimated scf accuracy < 0.00000331 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-09, avg # of iterations = 4.0 total cpu time spent up to now is 67.5 secs total energy = -384.37832002 Ry Harris-Foulkes estimate = -384.37832044 Ry estimated scf accuracy < 0.00000156 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 73.2 secs total energy = -384.37832029 Ry Harris-Foulkes estimate = -384.37832027 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 81.0 secs total energy = -384.37832029 Ry Harris-Foulkes estimate = -384.37832030 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 86.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10489 PWs) bands (ev): -22.0776 -22.0776 -22.0765 -22.0765 -8.7357 -8.7357 -7.8813 -7.8813 -7.8375 -7.8375 -7.8375 -7.8375 -7.6890 -7.6890 -7.6890 -7.6890 -6.7929 -6.7929 -6.7752 -6.7752 -5.9289 -5.9289 -5.9289 -5.9289 -5.9035 -5.9035 -5.9035 -5.9035 -1.4728 -1.4728 -0.6541 -0.6541 -0.6541 -0.6541 -0.1581 -0.1581 -0.1581 -0.1581 0.2749 0.2749 0.5262 0.5262 0.5262 0.5262 0.7815 0.7815 2.2415 2.2415 2.2415 2.2415 2.6107 2.6107 2.7164 2.7164 2.7164 2.7164 2.7653 2.7653 3.1465 3.1465 3.4452 3.4452 3.8219 3.8219 3.8219 3.8219 4.0438 4.0438 4.0438 4.0438 5.6702 5.6702 5.6702 5.6702 6.6413 6.6413 7.7865 7.7865 7.8921 7.8921 8.5957 8.5957 8.5957 8.5957 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 0.9999 0.9999 0.9999 0.9999 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 ( 10543 PWs) bands (ev): -22.0774 -22.0774 -22.0766 -22.0766 -8.6823 -8.6823 -7.9616 -7.9616 -7.8453 -7.8453 -7.8209 -7.8209 -7.7224 -7.7224 -7.7158 -7.7158 -6.7736 -6.7736 -6.7639 -6.7639 -5.9172 -5.9172 -5.9032 -5.9032 -5.8983 -5.8983 -5.8906 -5.8906 -1.2594 -1.2594 -0.7155 -0.7155 -0.7058 -0.7058 -0.1787 -0.1787 -0.1531 -0.1531 0.3131 0.3131 0.4596 0.4596 0.7795 0.7795 1.0080 1.0080 2.0576 2.0576 2.2176 2.2176 2.4794 2.4794 2.5014 2.5014 2.6832 2.6832 2.9101 2.9101 3.1695 3.1695 3.2102 3.2102 3.4415 3.4415 3.6505 3.6505 3.7981 3.7981 3.8588 3.8588 5.3768 5.3768 5.4788 5.4788 7.1542 7.1542 8.3337 8.3337 8.4701 8.4701 9.0037 9.0037 9.0122 9.0123 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 ( 10542 PWs) bands (ev): -22.0770 -22.0770 -22.0770 -22.0770 -8.6116 -8.6116 -8.0805 -8.0805 -7.7994 -7.7994 -7.7844 -7.7844 -7.7807 -7.7807 -7.7660 -7.7660 -6.7588 -6.7588 -6.7503 -6.7503 -5.9024 -5.9024 -5.8964 -5.8964 -5.8810 -5.8810 -5.8757 -5.8757 -1.0118 -1.0118 -0.7670 -0.7670 -0.7556 -0.7556 -0.1681 -0.1681 -0.0998 -0.0998 0.2908 0.2908 0.3855 0.3855 1.0117 1.0117 1.3435 1.3435 1.7793 1.7793 2.2858 2.2858 2.2903 2.2903 2.3576 2.3576 2.6078 2.6078 2.8869 2.8869 3.0974 3.0974 3.1363 3.1363 3.2644 3.2644 3.2847 3.2847 3.5971 3.5971 3.7066 3.7066 5.1718 5.1718 5.3507 5.3507 7.8896 7.8896 8.7383 8.7383 9.1866 9.1866 9.4073 9.4073 9.7013 9.7287 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 ( 10543 PWs) bands (ev): -22.0774 -22.0774 -22.0766 -22.0766 -8.6823 -8.6823 -7.9616 -7.9616 -7.8453 -7.8453 -7.8209 -7.8209 -7.7224 -7.7224 -7.7158 -7.7158 -6.7736 -6.7736 -6.7639 -6.7639 -5.9172 -5.9172 -5.9032 -5.9032 -5.8983 -5.8983 -5.8906 -5.8906 -1.2594 -1.2594 -0.7155 -0.7155 -0.7058 -0.7058 -0.1787 -0.1787 -0.1531 -0.1531 0.3131 0.3131 0.4596 0.4596 0.7795 0.7795 1.0080 1.0080 2.0576 2.0576 2.2176 2.2176 2.4794 2.4794 2.5014 2.5014 2.6832 2.6832 2.9101 2.9101 3.1695 3.1695 3.2102 3.2102 3.4415 3.4415 3.6505 3.6505 3.7981 3.7981 3.8588 3.8588 5.3768 5.3768 5.4788 5.4788 7.1542 7.1542 8.3337 8.3337 8.4701 8.4701 9.0037 9.0037 9.0122 9.0123 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 ( 10562 PWs) bands (ev): -22.0774 -22.0774 -22.0766 -22.0766 -8.6670 -8.6670 -7.9108 -7.9108 -7.8768 -7.8768 -7.8646 -7.8646 -7.7711 -7.7711 -7.6842 -7.6842 -6.7656 -6.7656 -6.7621 -6.7621 -5.9069 -5.9069 -5.9010 -5.9010 -5.8997 -5.8997 -5.8834 -5.8834 -1.1992 -1.1992 -0.7889 -0.7889 -0.6557 -0.6557 -0.1687 -0.1687 -0.1612 -0.1612 0.3265 0.3265 0.6069 0.6069 0.7841 0.7841 0.9705 0.9705 2.0564 2.0564 2.1846 2.1846 2.4421 2.4421 2.5107 2.5107 2.7374 2.7374 2.7451 2.7451 3.1000 3.1000 3.2420 3.2420 3.3120 3.3120 3.5574 3.5574 3.7207 3.7207 3.9348 3.9348 4.9522 4.9522 5.6431 5.6431 7.3695 7.3695 8.5095 8.5096 8.6520 8.6520 9.0541 9.0541 9.3517 9.3517 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 ( 10547 PWs) bands (ev): -22.0771 -22.0771 -22.0769 -22.0769 -8.5980 -8.5980 -8.0364 -8.0364 -7.8707 -7.8707 -7.8416 -7.8416 -7.7931 -7.7931 -7.7075 -7.7075 -6.7534 -6.7534 -6.7471 -6.7471 -5.8953 -5.8953 -5.8926 -5.8926 -5.8784 -5.8784 -5.8719 -5.8719 -0.9800 -0.9800 -0.7985 -0.7985 -0.7090 -0.7090 -0.1756 -0.1756 -0.1363 -0.1363 0.3787 0.3787 0.5964 0.5964 0.9665 0.9665 1.2168 1.2168 1.8286 1.8286 2.2201 2.2201 2.2852 2.2852 2.3680 2.3680 2.6183 2.6183 2.8292 2.8292 2.8902 2.8902 3.0835 3.0835 3.1808 3.1808 3.3502 3.3502 3.5516 3.5516 3.7269 3.7269 4.7792 4.7792 5.4268 5.4268 8.1158 8.1158 9.1453 9.1453 9.4250 9.4250 9.5924 9.5924 9.9780 9.9781 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 ( 10573 PWs) bands (ev): -22.0772 -22.0772 -22.0768 -22.0768 -8.6187 -8.6187 -8.0303 -8.0303 -7.8847 -7.8847 -7.7967 -7.7967 -7.7667 -7.7667 -7.7254 -7.7254 -6.7575 -6.7575 -6.7521 -6.7521 -5.9022 -5.9022 -5.8924 -5.8924 -5.8824 -5.8824 -5.8791 -5.8791 -1.0057 -1.0057 -0.7873 -0.7873 -0.7590 -0.7590 -0.1836 -0.1836 -0.1431 -0.1431 0.3615 0.3615 0.6086 0.6086 0.8225 0.8225 1.2378 1.2378 1.8872 1.8872 2.2076 2.2076 2.3296 2.3296 2.3643 2.3643 2.7031 2.7031 2.8054 2.8054 2.9845 2.9845 3.1378 3.1378 3.2880 3.2880 3.4402 3.4402 3.5659 3.5659 3.6874 3.6874 5.1259 5.1259 5.2623 5.2623 7.8037 7.8037 8.9404 8.9404 9.1971 9.1971 9.5614 9.5614 9.6073 9.6073 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 ( 10542 PWs) bands (ev): -22.0770 -22.0770 -22.0770 -22.0770 -8.6116 -8.6116 -8.0805 -8.0805 -7.7994 -7.7994 -7.7844 -7.7844 -7.7807 -7.7807 -7.7660 -7.7660 -6.7588 -6.7588 -6.7503 -6.7503 -5.9024 -5.9024 -5.8964 -5.8964 -5.8810 -5.8810 -5.8757 -5.8757 -1.0118 -1.0118 -0.7670 -0.7670 -0.7556 -0.7556 -0.1681 -0.1681 -0.0998 -0.0998 0.2908 0.2908 0.3855 0.3855 1.0117 1.0117 1.3435 1.3435 1.7793 1.7793 2.2858 2.2858 2.2903 2.2903 2.3576 2.3576 2.6078 2.6078 2.8869 2.8869 3.0974 3.0974 3.1363 3.1363 3.2644 3.2644 3.2847 3.2847 3.5971 3.5971 3.7066 3.7066 5.1718 5.1718 5.3507 5.3507 7.8896 7.8896 8.7383 8.7383 9.1866 9.1866 9.4073 9.4073 9.7036 9.8413 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 ( 10547 PWs) bands (ev): -22.0771 -22.0771 -22.0769 -22.0769 -8.5980 -8.5980 -8.0364 -8.0364 -7.8707 -7.8707 -7.8416 -7.8416 -7.7931 -7.7931 -7.7075 -7.7075 -6.7534 -6.7534 -6.7471 -6.7471 -5.8953 -5.8953 -5.8926 -5.8926 -5.8784 -5.8784 -5.8719 -5.8719 -0.9800 -0.9800 -0.7985 -0.7985 -0.7090 -0.7090 -0.1756 -0.1756 -0.1363 -0.1363 0.3787 0.3787 0.5964 0.5964 0.9665 0.9665 1.2168 1.2168 1.8286 1.8286 2.2201 2.2201 2.2852 2.2852 2.3680 2.3680 2.6183 2.6183 2.8292 2.8292 2.8901 2.8901 3.0835 3.0835 3.1808 3.1808 3.3502 3.3502 3.5516 3.5516 3.7269 3.7269 4.7792 4.7792 5.4268 5.4268 8.1158 8.1158 9.1453 9.1453 9.4250 9.4250 9.5924 9.5924 9.9780 9.9780 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 ( 10574 PWs) bands (ev): -22.0772 -22.0772 -22.0768 -22.0768 -8.5847 -8.5847 -7.9301 -7.9301 -7.9179 -7.9179 -7.8903 -7.8903 -7.8707 -7.8707 -7.6793 -7.6793 -6.7516 -6.7516 -6.7395 -6.7395 -5.8967 -5.8967 -5.8842 -5.8842 -5.8735 -5.8735 -5.8653 -5.8653 -1.0668 -1.0668 -0.6766 -0.6766 -0.6581 -0.6581 -0.1893 -0.1893 -0.1061 -0.1061 0.4059 0.4059 0.6710 0.6710 1.0315 1.0315 1.1453 1.1453 1.7860 1.7860 2.1863 2.1863 2.3121 2.3121 2.5159 2.5159 2.5163 2.5163 2.6599 2.6599 2.8868 2.8868 2.9166 2.9166 2.9743 2.9743 3.4551 3.4551 3.5277 3.5277 3.8585 3.8585 4.3113 4.3113 5.6218 5.6218 8.4637 8.4637 9.4062 9.4062 9.4420 9.4420 9.7299 9.7300 9.9584 9.9584 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 ( 10547 PWs) bands (ev): -22.0771 -22.0771 -22.0769 -22.0769 -8.5980 -8.5980 -8.0364 -8.0364 -7.8707 -7.8707 -7.8416 -7.8416 -7.7931 -7.7931 -7.7075 -7.7075 -6.7534 -6.7534 -6.7471 -6.7471 -5.8953 -5.8953 -5.8926 -5.8926 -5.8784 -5.8784 -5.8719 -5.8719 -0.9800 -0.9800 -0.7985 -0.7985 -0.7090 -0.7090 -0.1756 -0.1756 -0.1363 -0.1363 0.3787 0.3787 0.5964 0.5964 0.9665 0.9665 1.2168 1.2168 1.8286 1.8286 2.2201 2.2201 2.2852 2.2852 2.3680 2.3680 2.6183 2.6183 2.8292 2.8292 2.8901 2.8901 3.0835 3.0835 3.1808 3.1808 3.3502 3.3502 3.5516 3.5516 3.7269 3.7269 4.7792 4.7792 5.4268 5.4268 8.1158 8.1158 9.1453 9.1453 9.4250 9.4250 9.5924 9.5924 9.9780 9.9783 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 ( 10573 PWs) bands (ev): -22.0772 -22.0772 -22.0768 -22.0768 -8.6187 -8.6187 -8.0303 -8.0303 -7.8847 -7.8847 -7.7967 -7.7967 -7.7667 -7.7667 -7.7254 -7.7254 -6.7575 -6.7575 -6.7521 -6.7521 -5.9022 -5.9022 -5.8924 -5.8924 -5.8824 -5.8824 -5.8791 -5.8791 -1.0057 -1.0057 -0.7873 -0.7873 -0.7590 -0.7590 -0.1836 -0.1836 -0.1431 -0.1431 0.3615 0.3615 0.6086 0.6086 0.8225 0.8225 1.2378 1.2378 1.8872 1.8872 2.2076 2.2076 2.3296 2.3296 2.3643 2.3643 2.7031 2.7031 2.8054 2.8054 2.9845 2.9845 3.1378 3.1378 3.2880 3.2880 3.4402 3.4402 3.5659 3.5659 3.6874 3.6874 5.1259 5.1259 5.2623 5.2623 7.8037 7.8037 8.9404 8.9404 9.1971 9.1971 9.5614 9.5614 9.6073 9.6073 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 ( 10560 PWs) bands (ev): -22.0770 -22.0770 -22.0770 -22.0770 -8.5743 -8.5743 -8.0395 -8.0395 -7.9045 -7.9045 -7.8762 -7.8762 -7.7432 -7.7432 -7.7331 -7.7331 -6.7492 -6.7492 -6.7428 -6.7428 -5.8898 -5.8898 -5.8892 -5.8892 -5.8744 -5.8744 -5.8679 -5.8679 -0.9056 -0.9056 -0.8521 -0.8521 -0.6650 -0.6650 -0.1630 -0.1630 -0.1576 -0.1576 0.3787 0.3787 0.7946 0.7946 0.9671 0.9671 1.1471 1.1471 1.8125 1.8125 2.1734 2.1734 2.2436 2.2436 2.3984 2.3984 2.6275 2.6275 2.7000 2.7000 2.8292 2.8292 3.0745 3.0745 3.0776 3.0776 3.3855 3.3855 3.5175 3.5175 3.6090 3.6090 4.7184 4.7184 5.3154 5.3154 8.4347 8.4347 9.6691 9.6691 9.8209 9.8209 9.9027 9.9028 10.0106 10.0106 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 4.1748 ev ! total energy = -384.37832029 Ry Harris-Foulkes estimate = -384.37832029 Ry estimated scf accuracy < 9.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -59.40029994 Ry hartree contribution = 60.98881281 Ry xc contribution = -157.18518047 Ry ewald contribution = -228.78165260 Ry smearing contrib. (-TS) = -0.00000009 Ry convergence has been achieved in 10 iterations Writing output data file Rb2PtI6.save init_run : 2.56s CPU 2.74s WALL ( 1 calls) electrons : 77.28s CPU 80.39s WALL ( 1 calls) Called by init_run: wfcinit : 1.80s CPU 1.83s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 63.57s CPU 64.18s WALL ( 11 calls) sum_band : 11.02s CPU 12.24s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.22s CPU 0.23s WALL ( 11 calls) newd : 2.39s CPU 3.74s WALL ( 11 calls) mix_rho : 0.13s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.13s WALL ( 299 calls) cegterg : 61.67s CPU 62.22s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.47s WALL ( 143 calls) addusdens : 1.78s CPU 2.89s WALL ( 11 calls) Called by *egterg: h_psi : 37.62s CPU 38.09s WALL ( 800 calls) s_psi : 2.40s CPU 2.44s WALL ( 800 calls) g_psi : 0.03s CPU 0.04s WALL ( 644 calls) cdiaghg : 18.47s CPU 18.54s WALL ( 774 calls) cegterg:over : 1.95s CPU 1.94s WALL ( 644 calls) cegterg:upda : 1.20s CPU 1.25s WALL ( 644 calls) cegterg:last : 0.42s CPU 0.40s WALL ( 143 calls) cdiaghg:chol : 0.66s CPU 0.69s WALL ( 774 calls) cdiaghg:inve : 0.45s CPU 0.49s WALL ( 774 calls) cdiaghg:para : 1.12s CPU 1.14s WALL ( 1548 calls) Called by h_psi: h_psi:vloc : 32.51s CPU 32.96s WALL ( 800 calls) h_psi:vnl : 5.03s CPU 5.07s WALL ( 800 calls) add_vuspsi : 2.71s CPU 2.67s WALL ( 800 calls) General routines calbec : 3.14s CPU 3.23s WALL ( 943 calls) fft : 0.84s CPU 0.85s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 36.20s CPU 36.82s WALL ( 158188 calls) interpolate : 0.18s CPU 0.18s WALL ( 88 calls) Parallel routines fft_scatter : 25.32s CPU 25.93s WALL ( 158611 calls) PWSCF : 1m26.01s CPU 1m30.42s WALL This run was terminated on: 2:47:28 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=