Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:29: 1 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 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 71 30 8 3402 928 138 Max 72 31 9 3408 958 144 Sum 5173 2209 613 245225 67937 10081 bravais-lattice index = 14 lattice parameter (alat) = 13.1553 a.u. unit-cell volume = 1609.8436 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 4 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)= 13.155264 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 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 PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) Pt 10.00 195.08400 Pt( 1.00) N 5.00 14.00670 N( 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: 245225 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 67937 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 246, 84) NL pseudopotentials 0.53 Mb ( 123, 282) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3407) G-vector shells 0.01 Mb ( 1022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 246, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.72 Mb ( 282, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 69.99970, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 16.5 secs per-process dynamical memory: 93.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 21.6 secs total energy = -322.80731536 Ry Harris-Foulkes estimate = -324.18803992 Ry estimated scf accuracy < 1.96275648 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 3.4 total cpu time spent up to now is 27.4 secs total energy = -322.81652813 Ry Harris-Foulkes estimate = -324.83457004 Ry estimated scf accuracy < 4.66699403 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 3.2 total cpu time spent up to now is 32.3 secs total energy = -323.69955566 Ry Harris-Foulkes estimate = -323.81259736 Ry estimated scf accuracy < 0.27011043 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 2.2 total cpu time spent up to now is 36.9 secs total energy = -323.75967117 Ry Harris-Foulkes estimate = -323.76469374 Ry estimated scf accuracy < 0.01416911 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 6.8 total cpu time spent up to now is 43.5 secs total energy = -323.76289579 Ry Harris-Foulkes estimate = -323.76356030 Ry estimated scf accuracy < 0.00121772 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 9.2 total cpu time spent up to now is 50.8 secs total energy = -323.76321300 Ry Harris-Foulkes estimate = -323.76321670 Ry estimated scf accuracy < 0.00002267 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-08, avg # of iterations = 3.7 total cpu time spent up to now is 56.4 secs total energy = -323.76322202 Ry Harris-Foulkes estimate = -323.76322175 Ry estimated scf accuracy < 0.00000197 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 61.3 secs total energy = -323.76322231 Ry Harris-Foulkes estimate = -323.76322231 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-11, avg # of iterations = 3.4 total cpu time spent up to now is 66.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8441 PWs) bands (ev): -17.0375 -17.0375 -17.0127 -17.0127 -12.4402 -12.4402 -11.5865 -11.5865 -11.5421 -11.5421 -11.5421 -11.5421 -11.5091 -11.5091 -11.5091 -11.5091 -6.2488 -6.2488 -6.2387 -6.2387 -6.2387 -6.2387 -6.1890 -6.1890 -6.1758 -6.1758 -6.1758 -6.1758 -3.1876 -3.1876 -2.8906 -2.8906 -2.8906 -2.8906 -2.0582 -2.0582 -2.0582 -2.0582 -1.7976 -1.7976 -1.1771 -1.1771 -0.9337 -0.9337 -0.9337 -0.9337 0.9078 0.9078 0.9078 0.9078 0.9681 0.9681 1.1868 1.1868 1.2442 1.2442 1.2442 1.2442 1.3686 1.3686 1.3686 1.3686 1.7262 1.7262 1.7272 1.7272 1.7964 1.7964 1.7964 1.7964 4.8336 4.8336 4.8336 4.8336 7.2936 7.2936 7.9151 7.9151 8.4462 8.4462 9.2994 9.2994 9.4705 9.4705 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 ( 8471 PWs) bands (ev): -17.0326 -17.0326 -17.0153 -17.0153 -12.4018 -12.4018 -11.6286 -11.6286 -11.5840 -11.5840 -11.5834 -11.5834 -11.5057 -11.5057 -11.4701 -11.4701 -6.2249 -6.2249 -6.2167 -6.2167 -6.1869 -6.1869 -6.1831 -6.1831 -6.1735 -6.1735 -6.1500 -6.1500 -2.9937 -2.9937 -2.9510 -2.9510 -2.9455 -2.9455 -2.0677 -2.0677 -2.0670 -2.0670 -1.7776 -1.7776 -1.2030 -1.2030 -0.8343 -0.8343 -0.7099 -0.7099 0.6669 0.6669 0.6788 0.6788 0.7501 0.7501 1.0162 1.0162 1.2130 1.2130 1.2808 1.2808 1.3683 1.3683 1.4751 1.4751 1.5521 1.5521 1.6014 1.6014 1.6720 1.6720 1.8761 1.8761 4.6637 4.6637 4.6757 4.6757 7.9012 7.9012 8.4074 8.4074 8.8153 8.8153 9.5900 9.5900 9.9159 9.9159 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 ( 8514 PWs) bands (ev): -17.0229 -17.0229 -17.0227 -17.0227 -12.3549 -12.3549 -11.7041 -11.7041 -11.6063 -11.6063 -11.6062 -11.6062 -11.4963 -11.4963 -11.4496 -11.4496 -6.1942 -6.1942 -6.1889 -6.1889 -6.1851 -6.1851 -6.1807 -6.1807 -6.1345 -6.1345 -6.1195 -6.1195 -3.0194 -3.0194 -2.9975 -2.9975 -2.7547 -2.7547 -2.0651 -2.0651 -2.0489 -2.0489 -1.7418 -1.7418 -1.3568 -1.3568 -0.6210 -0.6210 -0.4711 -0.4711 0.2866 0.2866 0.5084 0.5084 0.5138 0.5138 1.1460 1.1460 1.2115 1.2115 1.2531 1.2531 1.3014 1.3014 1.3486 1.3486 1.4134 1.4134 1.5149 1.5149 1.5431 1.5431 1.9499 1.9499 4.5194 4.5194 4.5472 4.5472 8.8089 8.8089 8.9755 8.9755 9.2455 9.2455 9.7199 9.7199 10.4792 10.4803 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 ( 8471 PWs) bands (ev): -17.0326 -17.0326 -17.0153 -17.0153 -12.4018 -12.4018 -11.6286 -11.6286 -11.5840 -11.5840 -11.5834 -11.5834 -11.5057 -11.5057 -11.4701 -11.4701 -6.2249 -6.2249 -6.2168 -6.2168 -6.1869 -6.1869 -6.1831 -6.1831 -6.1735 -6.1735 -6.1500 -6.1500 -2.9937 -2.9937 -2.9510 -2.9510 -2.9455 -2.9455 -2.0677 -2.0677 -2.0670 -2.0670 -1.7776 -1.7776 -1.2030 -1.2030 -0.8343 -0.8343 -0.7099 -0.7099 0.6669 0.6669 0.6788 0.6788 0.7501 0.7501 1.0162 1.0162 1.2130 1.2130 1.2808 1.2808 1.3683 1.3683 1.4751 1.4751 1.5521 1.5521 1.6014 1.6014 1.6720 1.6720 1.8761 1.8761 4.6637 4.6637 4.6757 4.6757 7.9012 7.9012 8.4074 8.4074 8.8153 8.8153 9.5900 9.5900 9.9158 9.9159 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 ( 8468 PWs) bands (ev): -17.0316 -17.0316 -17.0154 -17.0154 -12.3907 -12.3907 -11.6528 -11.6528 -11.5859 -11.5859 -11.5380 -11.5380 -11.5209 -11.5209 -11.5003 -11.5003 -6.2101 -6.2101 -6.2020 -6.2020 -6.1858 -6.1858 -6.1741 -6.1741 -6.1632 -6.1632 -6.1554 -6.1554 -3.0937 -3.0937 -2.8947 -2.8947 -2.8721 -2.8721 -2.0865 -2.0865 -2.0580 -2.0580 -1.7693 -1.7693 -1.0730 -1.0730 -0.8604 -0.8604 -0.7273 -0.7273 0.6645 0.6645 0.7255 0.7255 0.7892 0.7892 0.8201 0.8201 1.1011 1.1011 1.1826 1.1826 1.2778 1.2778 1.4193 1.4193 1.4769 1.4769 1.6200 1.6200 1.7704 1.7704 1.9917 1.9917 4.3458 4.3458 4.8294 4.8294 8.0943 8.0943 8.6077 8.6077 8.9974 8.9974 9.8572 9.8572 9.9554 9.9554 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 ( 8488 PWs) bands (ev): -17.0252 -17.0252 -17.0196 -17.0196 -12.3445 -12.3445 -11.7194 -11.7194 -11.6005 -11.6005 -11.5764 -11.5764 -11.5127 -11.5127 -11.4789 -11.4789 -6.1830 -6.1830 -6.1749 -6.1749 -6.1705 -6.1705 -6.1604 -6.1604 -6.1382 -6.1382 -6.1313 -6.1313 -3.1312 -3.1312 -2.9548 -2.9548 -2.6512 -2.6512 -2.0942 -2.0942 -2.0555 -2.0555 -1.7463 -1.7463 -1.0948 -1.0948 -0.7135 -0.7135 -0.5466 -0.5466 0.3900 0.3900 0.5419 0.5419 0.6657 0.6657 0.7824 0.7824 0.8669 0.8669 1.1626 1.1626 1.2062 1.2062 1.2796 1.2796 1.4505 1.4505 1.6142 1.6142 1.6927 1.6927 2.0794 2.0794 4.1891 4.1891 4.6750 4.6750 8.9852 8.9852 9.3610 9.3610 9.4337 9.4337 10.0546 10.0546 10.4187 10.4187 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 ( 8484 PWs) bands (ev): -17.0268 -17.0268 -17.0187 -17.0187 -12.3582 -12.3582 -11.7034 -11.7034 -11.6068 -11.6068 -11.5666 -11.5666 -11.5183 -11.5183 -11.4643 -11.4643 -6.1991 -6.1991 -6.1816 -6.1816 -6.1775 -6.1775 -6.1578 -6.1578 -6.1477 -6.1477 -6.1392 -6.1392 -3.0273 -3.0273 -3.0063 -3.0063 -2.7525 -2.7525 -2.0861 -2.0861 -2.0619 -2.0619 -1.7579 -1.7579 -1.1010 -1.1010 -0.8175 -0.8175 -0.5183 -0.5183 0.4334 0.4334 0.6433 0.6433 0.6957 0.6957 0.7403 0.7403 0.8821 0.8821 1.2395 1.2395 1.3602 1.3602 1.4140 1.4140 1.4740 1.4740 1.5539 1.5539 1.6163 1.6163 2.0128 2.0128 4.4739 4.4739 4.5265 4.5265 8.6535 8.6535 9.0867 9.0867 9.2614 9.2614 9.9319 9.9319 10.4205 10.4205 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 ( 8514 PWs) bands (ev): -17.0229 -17.0229 -17.0227 -17.0227 -12.3549 -12.3549 -11.7041 -11.7041 -11.6063 -11.6063 -11.6062 -11.6062 -11.4963 -11.4963 -11.4496 -11.4496 -6.1942 -6.1942 -6.1889 -6.1889 -6.1851 -6.1851 -6.1807 -6.1807 -6.1345 -6.1345 -6.1195 -6.1195 -3.0194 -3.0194 -2.9975 -2.9975 -2.7547 -2.7547 -2.0651 -2.0651 -2.0489 -2.0489 -1.7418 -1.7418 -1.3568 -1.3568 -0.6210 -0.6210 -0.4711 -0.4711 0.2866 0.2866 0.5084 0.5084 0.5138 0.5138 1.1460 1.1460 1.2115 1.2115 1.2531 1.2531 1.3014 1.3014 1.3486 1.3486 1.4134 1.4134 1.5149 1.5149 1.5431 1.5431 1.9499 1.9499 4.5194 4.5194 4.5472 4.5472 8.8089 8.8089 8.9755 8.9755 9.2455 9.2455 9.7199 9.7199 10.4796 10.4816 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 ( 8488 PWs) bands (ev): -17.0252 -17.0252 -17.0196 -17.0196 -12.3445 -12.3445 -11.7194 -11.7194 -11.6005 -11.6005 -11.5764 -11.5764 -11.5127 -11.5127 -11.4789 -11.4789 -6.1830 -6.1830 -6.1749 -6.1749 -6.1705 -6.1705 -6.1604 -6.1604 -6.1381 -6.1381 -6.1313 -6.1313 -3.1312 -3.1312 -2.9548 -2.9548 -2.6512 -2.6512 -2.0942 -2.0942 -2.0555 -2.0555 -1.7463 -1.7463 -1.0948 -1.0948 -0.7135 -0.7135 -0.5466 -0.5466 0.3900 0.3900 0.5419 0.5419 0.6657 0.6657 0.7824 0.7824 0.8669 0.8669 1.1626 1.1626 1.2062 1.2062 1.2796 1.2796 1.4505 1.4505 1.6142 1.6142 1.6927 1.6927 2.0794 2.0794 4.1891 4.1891 4.6750 4.6750 8.9852 8.9852 9.3610 9.3610 9.4337 9.4337 10.0546 10.0546 10.4187 10.4187 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 ( 8480 PWs) bands (ev): -17.0259 -17.0259 -17.0181 -17.0181 -12.3351 -12.3351 -11.7151 -11.7151 -11.6062 -11.6062 -11.5340 -11.5340 -11.5326 -11.5326 -11.5244 -11.5244 -6.1732 -6.1732 -6.1653 -6.1653 -6.1605 -6.1605 -6.1506 -6.1506 -6.1338 -6.1338 -6.1291 -6.1291 -3.2425 -3.2425 -2.8997 -2.8997 -2.5315 -2.5315 -2.1279 -2.1279 -2.0299 -2.0299 -1.7230 -1.7230 -0.9858 -0.9858 -0.7846 -0.7846 -0.5262 -0.5262 0.2917 0.2917 0.5938 0.5938 0.6527 0.6527 0.7109 0.7109 1.0194 1.0194 1.0539 1.0539 1.0643 1.0643 1.1689 1.1689 1.1923 1.1923 1.7444 1.7444 1.7874 1.7874 2.1710 2.1710 3.8538 3.8538 4.8254 4.8254 9.3411 9.3411 9.5563 9.5563 9.7095 9.7095 9.9114 9.9114 10.7182 10.7182 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 ( 8488 PWs) bands (ev): -17.0252 -17.0252 -17.0196 -17.0196 -12.3445 -12.3445 -11.7194 -11.7194 -11.6005 -11.6005 -11.5764 -11.5764 -11.5127 -11.5127 -11.4789 -11.4789 -6.1830 -6.1830 -6.1749 -6.1749 -6.1705 -6.1705 -6.1604 -6.1604 -6.1381 -6.1381 -6.1313 -6.1313 -3.1312 -3.1312 -2.9548 -2.9548 -2.6512 -2.6512 -2.0942 -2.0942 -2.0555 -2.0555 -1.7463 -1.7463 -1.0948 -1.0948 -0.7135 -0.7135 -0.5466 -0.5466 0.3900 0.3900 0.5419 0.5419 0.6657 0.6657 0.7824 0.7824 0.8669 0.8669 1.1626 1.1626 1.2062 1.2062 1.2796 1.2796 1.4505 1.4505 1.6142 1.6142 1.6927 1.6927 2.0794 2.0794 4.1891 4.1891 4.6750 4.6750 8.9852 8.9852 9.3610 9.3610 9.4337 9.4337 10.0546 10.0546 10.4187 10.4187 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 ( 8484 PWs) bands (ev): -17.0268 -17.0268 -17.0187 -17.0187 -12.3582 -12.3582 -11.7034 -11.7034 -11.6068 -11.6068 -11.5666 -11.5666 -11.5183 -11.5183 -11.4643 -11.4643 -6.1991 -6.1991 -6.1816 -6.1816 -6.1775 -6.1775 -6.1578 -6.1578 -6.1477 -6.1477 -6.1392 -6.1392 -3.0273 -3.0273 -3.0063 -3.0063 -2.7525 -2.7525 -2.0861 -2.0861 -2.0619 -2.0619 -1.7579 -1.7579 -1.1010 -1.1010 -0.8175 -0.8175 -0.5183 -0.5183 0.4334 0.4334 0.6433 0.6433 0.6957 0.6957 0.7403 0.7403 0.8821 0.8821 1.2395 1.2395 1.3602 1.3602 1.4140 1.4140 1.4740 1.4740 1.5539 1.5539 1.6163 1.6163 2.0128 2.0128 4.4740 4.4740 4.5265 4.5265 8.6535 8.6535 9.0867 9.0867 9.2614 9.2614 9.9319 9.9319 10.4205 10.4205 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 ( 8516 PWs) bands (ev): -17.0220 -17.0220 -17.0220 -17.0220 -12.3289 -12.3289 -11.7432 -11.7432 -11.5867 -11.5867 -11.5792 -11.5792 -11.5267 -11.5267 -11.4823 -11.4823 -6.1714 -6.1714 -6.1638 -6.1638 -6.1601 -6.1601 -6.1473 -6.1473 -6.1396 -6.1396 -6.1322 -6.1322 -3.1495 -3.1495 -2.9844 -2.9844 -2.5533 -2.5533 -2.0889 -2.0889 -2.0754 -2.0754 -1.7488 -1.7488 -0.9372 -0.9372 -0.6915 -0.6915 -0.6329 -0.6329 0.4761 0.4761 0.5301 0.5301 0.6815 0.6815 0.6835 0.6835 0.7258 0.7258 0.9499 0.9499 1.0392 1.0392 1.4136 1.4136 1.4731 1.4731 1.6219 1.6219 1.6776 1.6776 2.1301 2.1301 4.1216 4.1216 4.6123 4.6123 9.6167 9.6167 9.6189 9.6189 9.6302 9.6302 10.0898 10.0898 10.2828 10.2828 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 2.9238 ev ! total energy = -323.76322233 Ry Harris-Foulkes estimate = -323.76322233 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -92.75639611 Ry hartree contribution = 77.24965130 Ry xc contribution = -106.17099605 Ry ewald contribution = -202.08548146 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file H8PtxNCl3x2.save init_run : 1.96s CPU 2.09s WALL ( 1 calls) electrons : 49.64s CPU 50.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.38s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 41.34s CPU 41.79s WALL ( 9 calls) sum_band : 6.76s CPU 6.86s WALL ( 9 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.13s WALL ( 10 calls) newd : 1.35s CPU 1.40s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 247 calls) cegterg : 40.28s CPU 40.66s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.98s WALL ( 117 calls) addusdens : 0.89s CPU 0.89s WALL ( 9 calls) Called by *egterg: h_psi : 25.43s CPU 25.79s WALL ( 622 calls) s_psi : 1.56s CPU 1.58s WALL ( 622 calls) g_psi : 0.02s CPU 0.03s WALL ( 492 calls) cdiaghg : 11.27s CPU 11.39s WALL ( 609 calls) cegterg:over : 1.27s CPU 1.25s WALL ( 492 calls) cegterg:upda : 0.84s CPU 0.85s WALL ( 492 calls) cegterg:last : 0.30s CPU 0.28s WALL ( 117 calls) cdiaghg:chol : 0.45s CPU 0.49s WALL ( 609 calls) cdiaghg:inve : 0.29s CPU 0.33s WALL ( 609 calls) cdiaghg:para : 0.62s CPU 0.70s WALL ( 1218 calls) Called by h_psi: h_psi:vloc : 21.94s CPU 22.25s WALL ( 622 calls) h_psi:vnl : 3.46s CPU 3.50s WALL ( 622 calls) add_vuspsi : 1.85s CPU 1.86s WALL ( 622 calls) General routines calbec : 2.16s CPU 2.19s WALL ( 739 calls) fft : 0.31s CPU 0.33s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 24.25s CPU 24.62s WALL ( 132752 calls) interpolate : 0.10s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 16.23s CPU 16.57s WALL ( 133122 calls) PWSCF : 0m56.05s CPU 1m 9.95s WALL This run was terminated on: 9:30:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=