Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:10:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 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 95 70 19 5223 3306 464 Max 96 71 20 5229 3342 468 Sum 6877 5089 1369 376199 239441 33487 bravais-lattice index = 14 lattice parameter (alat) = 15.1810 a.u. unit-cell volume = 2473.9231 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.181001 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Pt 10.00 195.08400 Pt( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 376199 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 239441 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 846, 84) NL pseudopotentials 2.34 Mb ( 423, 362) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5227) G-vector shells 0.01 Mb ( 1468) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.34 Mb ( 846, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.93 Mb ( 362, 2, 84) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 69.92297, renormalised to 70.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 136.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.5 secs total energy = -344.49045593 Ry Harris-Foulkes estimate = -345.04969119 Ry estimated scf accuracy < 0.71452532 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.6 total cpu time spent up to now is 44.7 secs total energy = -344.35111852 Ry Harris-Foulkes estimate = -345.65225867 Ry estimated scf accuracy < 3.67417733 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.5 total cpu time spent up to now is 57.4 secs total energy = -344.89347574 Ry Harris-Foulkes estimate = -344.90321570 Ry estimated scf accuracy < 0.02015587 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-05, avg # of iterations = 9.9 total cpu time spent up to now is 74.2 secs total energy = -344.89909453 Ry Harris-Foulkes estimate = -344.89995173 Ry estimated scf accuracy < 0.00205888 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.94E-06, avg # of iterations = 5.9 total cpu time spent up to now is 87.9 secs total energy = -344.89952428 Ry Harris-Foulkes estimate = -344.89962543 Ry estimated scf accuracy < 0.00029814 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-07, avg # of iterations = 2.2 total cpu time spent up to now is 98.7 secs total energy = -344.89958581 Ry Harris-Foulkes estimate = -344.89958485 Ry estimated scf accuracy < 0.00000531 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 4.5 total cpu time spent up to now is 115.1 secs total energy = -344.89959133 Ry Harris-Foulkes estimate = -344.89959131 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 126.5 secs total energy = -344.89959146 Ry Harris-Foulkes estimate = -344.89959147 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 2.2 total cpu time spent up to now is 137.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29939 PWs) bands (ev): -15.0228 -15.0228 -15.0130 -15.0130 -8.4302 -8.4302 -7.6035 -7.6035 -7.5578 -7.5578 -7.5578 -7.5578 -7.4270 -7.4270 -7.4270 -7.4270 -3.8926 -3.8926 -3.8292 -3.8292 -2.5557 -2.5557 -2.5557 -2.5557 -2.4235 -2.4235 -2.4235 -2.4235 -1.1274 -1.1274 -0.4240 -0.4240 -0.4240 -0.4240 0.2082 0.2082 0.2082 0.2082 0.6079 0.6079 0.9536 0.9536 0.9536 0.9536 1.1611 1.1611 2.7407 2.7407 2.7407 2.7407 2.8853 2.8853 2.9685 2.9685 2.9685 2.9685 3.2017 3.2017 3.3813 3.3813 3.6590 3.6590 4.1174 4.1174 4.1174 4.1174 4.2589 4.2589 4.2589 4.2589 5.9202 5.9202 5.9202 5.9202 7.1038 7.1038 8.3998 8.3998 8.3998 8.3998 8.5137 8.5137 8.9011 8.9012 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 ( 29912 PWs) bands (ev): -15.0211 -15.0211 -15.0142 -15.0142 -8.3922 -8.3922 -7.6575 -7.6575 -7.5651 -7.5651 -7.5415 -7.5415 -7.4528 -7.4528 -7.4491 -7.4491 -3.8573 -3.8573 -3.8157 -3.8157 -2.5127 -2.5127 -2.4694 -2.4694 -2.4162 -2.4162 -2.3867 -2.3867 -0.9388 -0.9388 -0.4760 -0.4760 -0.4713 -0.4713 0.1576 0.1576 0.1704 0.1704 0.6181 0.6181 0.8295 0.8295 1.1482 1.1482 1.3346 1.3346 2.4987 2.4987 2.6617 2.6617 2.8183 2.8183 2.8396 2.8396 2.9539 2.9539 3.2131 3.2131 3.4164 3.4164 3.4503 3.4503 3.7400 3.7400 3.9488 3.9488 4.0535 4.0535 4.0863 4.0863 5.6524 5.6524 5.7443 5.7443 7.6113 7.6113 8.8005 8.8005 8.8179 8.8179 9.1200 9.1201 9.1969 9.1969 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 ( 29904 PWs) bands (ev): -15.0174 -15.0174 -15.0174 -15.0174 -8.3454 -8.3454 -7.7422 -7.7422 -7.5306 -7.5306 -7.5003 -7.5003 -7.4972 -7.4972 -7.4961 -7.4961 -3.8178 -3.8178 -3.8071 -3.8071 -2.4544 -2.4544 -2.4232 -2.4232 -2.3691 -2.3691 -2.3578 -2.3578 -0.7236 -0.7236 -0.5214 -0.5214 -0.5158 -0.5158 0.1271 0.1271 0.1444 0.1444 0.6419 0.6419 0.6498 0.6498 1.3408 1.3408 1.5882 1.5882 2.2076 2.2076 2.6299 2.6299 2.6716 2.6716 2.7054 2.7054 2.9309 2.9309 3.1850 3.1850 3.3744 3.3744 3.4139 3.4139 3.4959 3.4959 3.6172 3.6172 3.8579 3.8579 3.9685 3.9685 5.4618 5.4618 5.6276 5.6276 8.2383 8.2383 9.2969 9.2969 9.4279 9.4279 9.4703 9.4703 9.5108 9.5108 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 ( 29912 PWs) bands (ev): -15.0211 -15.0211 -15.0142 -15.0142 -8.3922 -8.3922 -7.6575 -7.6575 -7.5651 -7.5651 -7.5415 -7.5415 -7.4528 -7.4528 -7.4491 -7.4491 -3.8573 -3.8573 -3.8157 -3.8157 -2.5127 -2.5127 -2.4694 -2.4694 -2.4162 -2.4162 -2.3867 -2.3867 -0.9388 -0.9388 -0.4760 -0.4760 -0.4713 -0.4713 0.1576 0.1576 0.1704 0.1704 0.6181 0.6181 0.8295 0.8295 1.1482 1.1482 1.3346 1.3346 2.4987 2.4987 2.6617 2.6617 2.8183 2.8183 2.8396 2.8396 2.9539 2.9539 3.2131 3.2131 3.4164 3.4164 3.4503 3.4503 3.7400 3.7400 3.9488 3.9488 4.0535 4.0535 4.0863 4.0863 5.6524 5.6524 5.7443 5.7443 7.6113 7.6113 8.8005 8.8005 8.8179 8.8180 9.1201 9.1202 9.1969 9.1969 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 ( 29847 PWs) bands (ev): -15.0208 -15.0208 -15.0143 -15.0143 -8.3811 -8.3811 -7.6219 -7.6219 -7.5858 -7.5858 -7.5725 -7.5725 -7.4928 -7.4928 -7.4227 -7.4227 -3.8454 -3.8454 -3.8108 -3.8108 -2.4797 -2.4797 -2.4615 -2.4615 -2.4001 -2.4001 -2.3855 -2.3855 -0.8845 -0.8845 -0.5391 -0.5391 -0.4307 -0.4307 0.1435 0.1435 0.1552 0.1552 0.6200 0.6200 0.9592 0.9592 1.1310 1.1310 1.2830 1.2830 2.4949 2.4949 2.6123 2.6123 2.7696 2.7696 2.8455 2.8455 3.0191 3.0191 3.0622 3.0622 3.3532 3.3532 3.4910 3.4910 3.6276 3.6276 3.8190 3.8190 4.0049 4.0049 4.1463 4.1463 5.2640 5.2640 5.8945 5.8945 7.8253 7.8253 8.9018 8.9018 9.1122 9.1122 9.3517 9.3518 9.3706 9.3707 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 ( 29898 PWs) bands (ev): -15.0184 -15.0184 -15.0161 -15.0161 -8.3350 -8.3350 -7.7062 -7.7062 -7.5810 -7.5810 -7.5523 -7.5523 -7.5129 -7.5129 -7.4427 -7.4427 -3.8082 -3.8082 -3.7995 -3.7995 -2.4215 -2.4215 -2.3958 -2.3958 -2.3725 -2.3725 -2.3579 -2.3579 -0.6914 -0.6914 -0.5534 -0.5534 -0.4798 -0.4798 0.0941 0.0941 0.1211 0.1211 0.6321 0.6321 0.9106 0.9106 1.2557 1.2557 1.4725 1.4725 2.2390 2.2390 2.5799 2.5799 2.6495 2.6495 2.7240 2.7240 2.9648 2.9648 3.1131 3.1131 3.1743 3.1743 3.3793 3.3793 3.4560 3.4560 3.6309 3.6309 3.8172 3.8172 3.9631 3.9631 5.0993 5.0993 5.6966 5.6966 8.4494 8.4494 9.5369 9.5369 9.7021 9.7021 9.7482 9.7482 9.8986 9.8986 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 ( 29908 PWs) bands (ev): -15.0190 -15.0190 -15.0158 -15.0158 -8.3489 -8.3489 -7.7036 -7.7036 -7.5924 -7.5924 -7.5173 -7.5173 -7.4925 -7.4925 -7.4574 -7.4574 -3.8212 -3.8212 -3.8030 -3.8030 -2.4497 -2.4497 -2.4003 -2.4003 -2.3915 -2.3915 -2.3667 -2.3667 -0.7188 -0.7188 -0.5376 -0.5376 -0.5180 -0.5180 0.1028 0.1028 0.1348 0.1348 0.6280 0.6280 0.9253 0.9253 1.1455 1.1455 1.5059 1.5059 2.2999 2.2999 2.6018 2.6018 2.6986 2.6986 2.7132 2.7132 2.9755 2.9755 3.1203 3.1203 3.2662 3.2662 3.4057 3.4057 3.5534 3.5534 3.7356 3.7356 3.8312 3.8312 3.9403 3.9403 5.4197 5.4197 5.5458 5.5458 8.1949 8.1949 9.3033 9.3033 9.4886 9.4886 9.5879 9.5879 9.8403 9.8403 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 ( 29904 PWs) bands (ev): -15.0174 -15.0174 -15.0174 -15.0174 -8.3454 -8.3454 -7.7422 -7.7422 -7.5306 -7.5306 -7.5003 -7.5003 -7.4972 -7.4972 -7.4961 -7.4961 -3.8178 -3.8178 -3.8071 -3.8071 -2.4544 -2.4544 -2.4232 -2.4232 -2.3691 -2.3691 -2.3578 -2.3578 -0.7236 -0.7236 -0.5214 -0.5214 -0.5158 -0.5158 0.1271 0.1271 0.1444 0.1444 0.6419 0.6419 0.6498 0.6498 1.3408 1.3408 1.5882 1.5882 2.2076 2.2076 2.6299 2.6299 2.6716 2.6716 2.7054 2.7054 2.9309 2.9309 3.1850 3.1850 3.3744 3.3744 3.4139 3.4139 3.4959 3.4959 3.6172 3.6172 3.8579 3.8579 3.9685 3.9685 5.4618 5.4618 5.6276 5.6276 8.2383 8.2383 9.2969 9.2969 9.4279 9.4279 9.4703 9.4703 9.5108 9.5108 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 ( 29898 PWs) bands (ev): -15.0184 -15.0184 -15.0161 -15.0161 -8.3350 -8.3350 -7.7062 -7.7062 -7.5810 -7.5810 -7.5523 -7.5523 -7.5129 -7.5129 -7.4427 -7.4427 -3.8082 -3.8082 -3.7995 -3.7995 -2.4215 -2.4215 -2.3958 -2.3958 -2.3725 -2.3725 -2.3579 -2.3579 -0.6914 -0.6914 -0.5534 -0.5534 -0.4798 -0.4798 0.0941 0.0941 0.1211 0.1211 0.6321 0.6321 0.9106 0.9106 1.2557 1.2557 1.4725 1.4725 2.2390 2.2390 2.5799 2.5799 2.6495 2.6495 2.7240 2.7240 2.9648 2.9648 3.1131 3.1131 3.1743 3.1743 3.3793 3.3793 3.4560 3.4560 3.6309 3.6309 3.8172 3.8172 3.9631 3.9631 5.0993 5.0993 5.6966 5.6966 8.4494 8.4494 9.5369 9.5369 9.7021 9.7021 9.7482 9.7482 9.8986 9.8986 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 ( 29962 PWs) bands (ev): -15.0188 -15.0188 -15.0156 -15.0156 -8.3249 -8.3249 -7.6262 -7.6262 -7.6147 -7.6147 -7.5870 -7.5870 -7.5774 -7.5774 -7.4183 -7.4183 -3.7975 -3.7975 -3.7932 -3.7932 -2.4004 -2.4004 -2.3782 -2.3782 -2.3566 -2.3566 -2.3499 -2.3499 -0.7613 -0.7613 -0.4605 -0.4605 -0.4410 -0.4410 0.0630 0.0630 0.1309 0.1309 0.6424 0.6424 0.9561 0.9561 1.2967 1.2967 1.4102 1.4102 2.1942 2.1942 2.5132 2.5132 2.7199 2.7199 2.7743 2.7743 2.8979 2.8979 3.0669 3.0669 3.1355 3.1355 3.2504 3.2504 3.2590 3.2590 3.7309 3.7309 3.7471 3.7471 4.0757 4.0757 4.6707 4.6707 5.8743 5.8743 8.7061 8.7061 9.6610 9.6610 9.7106 9.7106 10.0479 10.0479 10.0836 10.0836 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 ( 29898 PWs) bands (ev): -15.0184 -15.0184 -15.0161 -15.0161 -8.3350 -8.3350 -7.7062 -7.7062 -7.5810 -7.5810 -7.5523 -7.5523 -7.5129 -7.5129 -7.4427 -7.4427 -3.8082 -3.8082 -3.7995 -3.7995 -2.4215 -2.4215 -2.3958 -2.3958 -2.3725 -2.3725 -2.3579 -2.3579 -0.6914 -0.6914 -0.5534 -0.5534 -0.4798 -0.4798 0.0941 0.0941 0.1211 0.1211 0.6321 0.6321 0.9106 0.9106 1.2557 1.2557 1.4725 1.4725 2.2390 2.2390 2.5799 2.5799 2.6495 2.6495 2.7240 2.7240 2.9648 2.9648 3.1131 3.1131 3.1743 3.1743 3.3793 3.3793 3.4560 3.4560 3.6309 3.6309 3.8172 3.8172 3.9631 3.9631 5.0993 5.0993 5.6966 5.6966 8.4494 8.4494 9.5369 9.5369 9.7021 9.7021 9.7482 9.7482 9.8986 9.8986 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 ( 29908 PWs) bands (ev): -15.0190 -15.0190 -15.0158 -15.0158 -8.3489 -8.3489 -7.7036 -7.7036 -7.5924 -7.5924 -7.5173 -7.5173 -7.4925 -7.4925 -7.4574 -7.4574 -3.8212 -3.8212 -3.8030 -3.8030 -2.4497 -2.4497 -2.4003 -2.4003 -2.3915 -2.3915 -2.3667 -2.3667 -0.7188 -0.7188 -0.5376 -0.5376 -0.5180 -0.5180 0.1028 0.1028 0.1348 0.1348 0.6280 0.6280 0.9253 0.9253 1.1455 1.1455 1.5059 1.5059 2.2999 2.2999 2.6018 2.6018 2.6986 2.6986 2.7132 2.7132 2.9755 2.9755 3.1203 3.1203 3.2662 3.2662 3.4057 3.4057 3.5534 3.5534 3.7356 3.7356 3.8312 3.8312 3.9403 3.9403 5.4197 5.4197 5.5458 5.5458 8.1949 8.1949 9.3033 9.3033 9.4886 9.4886 9.5879 9.5880 9.8403 9.8404 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 ( 29892 PWs) bands (ev): -15.0172 -15.0172 -15.0172 -15.0172 -8.3195 -8.3195 -7.7033 -7.7033 -7.6090 -7.6090 -7.5802 -7.5802 -7.4682 -7.4682 -7.4676 -7.4676 -3.7966 -3.7966 -3.7946 -3.7946 -2.3829 -2.3829 -2.3819 -2.3819 -2.3639 -2.3639 -2.3604 -2.3604 -0.6376 -0.6376 -0.5865 -0.5865 -0.4494 -0.4494 0.0868 0.0868 0.0910 0.0910 0.6259 0.6259 1.0754 1.0754 1.2302 1.2302 1.4092 1.4092 2.2032 2.2032 2.5329 2.5329 2.6193 2.6193 2.7293 2.7293 2.9863 2.9863 3.0612 3.0612 3.0779 3.0779 3.3474 3.3474 3.3826 3.3826 3.6334 3.6334 3.7762 3.7762 3.8703 3.8703 5.0351 5.0351 5.5974 5.5974 8.6829 8.6829 9.9960 9.9960 10.0868 10.0868 10.1116 10.1117 10.2277 10.2279 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 4.4620 ev ! total energy = -344.89959147 Ry Harris-Foulkes estimate = -344.89959147 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.87541906 Ry hartree contribution = 54.30450594 Ry xc contribution = -131.11437117 Ry ewald contribution = -223.21430717 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2PtI6.save init_run : 4.38s CPU 4.62s WALL ( 1 calls) electrons : 125.78s CPU 129.34s WALL ( 1 calls) Called by init_run: wfcinit : 3.41s CPU 3.47s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 105.80s CPU 107.62s WALL ( 10 calls) sum_band : 16.39s CPU 17.26s WALL ( 10 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.22s CPU 0.22s WALL ( 10 calls) newd : 3.38s CPU 4.34s WALL ( 10 calls) mix_rho : 0.13s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.45s WALL ( 273 calls) cegterg : 98.21s CPU 99.88s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.07s WALL ( 130 calls) addusdens : 1.12s CPU 1.91s WALL ( 10 calls) Called by *egterg: h_psi : 75.48s CPU 76.07s WALL ( 692 calls) s_psi : 3.63s CPU 3.62s WALL ( 692 calls) g_psi : 0.12s CPU 0.10s WALL ( 549 calls) cdiaghg : 13.29s CPU 13.28s WALL ( 666 calls) cegterg:over : 3.28s CPU 3.26s WALL ( 549 calls) cegterg:upda : 3.01s CPU 3.07s WALL ( 549 calls) cegterg:last : 0.92s CPU 0.92s WALL ( 130 calls) cdiaghg:chol : 0.46s CPU 0.55s WALL ( 666 calls) cdiaghg:inve : 0.35s CPU 0.38s WALL ( 666 calls) cdiaghg:para : 0.88s CPU 0.80s WALL ( 1332 calls) Called by h_psi: h_psi:vloc : 65.91s CPU 66.53s WALL ( 692 calls) h_psi:vnl : 9.45s CPU 9.41s WALL ( 692 calls) add_vuspsi : 5.02s CPU 5.08s WALL ( 692 calls) General routines calbec : 5.81s CPU 5.74s WALL ( 822 calls) fft : 0.52s CPU 0.53s WALL ( 304 calls) ffts : 0.10s CPU 0.09s WALL ( 80 calls) fftw : 73.77s CPU 74.44s WALL ( 145688 calls) interpolate : 0.22s CPU 0.22s WALL ( 80 calls) Parallel routines fft_scatter : 32.46s CPU 32.88s WALL ( 146072 calls) PWSCF : 2m17.59s CPU 2m24.68s WALL This run was terminated on: 14:12:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=