Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:59: 5 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 Mo.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 56 56 15 2405 2405 342 Max 57 57 16 2412 2412 345 Sum 4093 4093 1123 173463 173463 24693 bravais-lattice index = 14 lattice parameter (alat) = 13.6458 a.u. unit-cell volume = 1796.7253 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.645797 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 Cl 7.00 35.45300 Cl( 1.00) Mo 14.00 95.94000 Mo( 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: 173463 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 630, 88) NL pseudopotentials 1.74 Mb ( 315, 362) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2408) G-vector shells 0.01 Mb ( 810) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.38 Mb ( 630, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.97 Mb ( 362, 2, 88) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.92268, renormalised to 74.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 117.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 6.2 total cpu time spent up to now is 27.6 secs total energy = -426.85847377 Ry Harris-Foulkes estimate = -427.10201126 Ry estimated scf accuracy < 0.34094307 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 4.5 total cpu time spent up to now is 39.2 secs total energy = -426.75991343 Ry Harris-Foulkes estimate = -427.11195673 Ry estimated scf accuracy < 0.84981860 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 3.2 total cpu time spent up to now is 49.0 secs total energy = -426.95866533 Ry Harris-Foulkes estimate = -427.03768664 Ry estimated scf accuracy < 0.26165908 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.0 secs total energy = -426.98789195 Ry Harris-Foulkes estimate = -426.98917790 Ry estimated scf accuracy < 0.00546282 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.38E-06, avg # of iterations = 10.3 total cpu time spent up to now is 71.3 secs total energy = -426.98950061 Ry Harris-Foulkes estimate = -426.98954312 Ry estimated scf accuracy < 0.00018542 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.51E-07, avg # of iterations = 5.6 total cpu time spent up to now is 83.8 secs total energy = -426.98953924 Ry Harris-Foulkes estimate = -426.98953863 Ry estimated scf accuracy < 0.00000757 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.2 total cpu time spent up to now is 95.5 secs total energy = -426.98954202 Ry Harris-Foulkes estimate = -426.98954287 Ry estimated scf accuracy < 0.00000359 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 104.5 secs total energy = -426.98954242 Ry Harris-Foulkes estimate = -426.98954257 Ry estimated scf accuracy < 0.00000074 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.0 total cpu time spent up to now is 113.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21595 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5452 -14.5452 -14.4983 -14.4983 -10.6899 -10.6899 -10.0927 -10.0927 -10.0927 -10.0927 -10.0661 -10.0661 -10.0349 -10.0349 -10.0349 -10.0349 -3.5358 -3.5358 -3.3542 -3.3542 -2.3158 -2.3158 -2.3158 -2.3158 -1.9994 -1.9994 -1.9994 -1.9994 -0.5210 -0.5210 0.1728 0.1728 0.1728 0.1728 0.5958 0.5958 0.8001 0.8001 0.8001 0.8001 0.8638 0.8638 0.9999 0.9999 0.9999 0.9999 2.0801 2.0801 2.0801 2.0801 2.1377 2.1377 2.5241 2.5241 2.7172 2.7172 2.7172 2.7172 2.8212 2.8212 2.8884 2.8884 2.8884 2.8884 5.1448 5.1448 5.1448 5.1448 5.2349 5.2349 8.3205 8.3205 8.3205 8.3205 9.2346 9.2347 9.2347 9.2347 9.2971 9.2971 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 1.0000 1.0000 0.9935 0.9935 0.9935 0.9935 0.1683 0.1683 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 ( 21719 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5359 -14.5359 -14.5029 -14.5029 -10.6773 -10.6773 -10.1175 -10.1175 -10.1161 -10.1161 -10.0942 -10.0942 -10.0308 -10.0308 -10.0137 -10.0137 -3.4613 -3.4613 -3.3355 -3.3355 -2.2292 -2.2292 -2.1443 -2.1443 -1.9938 -1.9938 -1.9286 -1.9286 -0.3640 -0.3640 0.0872 0.0872 0.0926 0.0926 0.5071 0.5071 0.6371 0.6371 0.7297 0.7297 0.7686 0.7686 1.0595 1.0595 1.1248 1.1248 1.9776 1.9776 1.9927 1.9927 2.1696 2.1696 2.2421 2.2421 2.5532 2.5532 2.6543 2.6543 2.7034 2.7034 2.7734 2.7734 2.7920 2.7920 5.1627 5.1627 5.2088 5.2088 5.2980 5.2980 8.1753 8.1753 8.1765 8.1765 9.6835 9.6835 9.6880 9.6880 9.8652 9.8652 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 1.0000 1.0000 0.9759 0.9759 0.5779 0.5779 0.0019 0.0019 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 ( 21668 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5174 -14.5174 -14.5167 -14.5167 -10.6622 -10.6622 -10.1413 -10.1413 -10.1326 -10.1326 -10.1323 -10.1323 -10.0195 -10.0195 -9.9996 -9.9996 -3.3621 -3.3621 -3.3412 -3.3412 -2.1031 -2.1031 -2.0230 -2.0230 -1.8992 -1.8992 -1.8883 -1.8883 -0.2075 -0.2075 0.0182 0.0182 0.0219 0.0219 0.3510 0.3510 0.5544 0.5544 0.5989 0.5989 0.6522 0.6522 1.1875 1.1875 1.2417 1.2417 1.8316 1.8316 1.8875 1.8875 1.8913 1.8913 2.2591 2.2591 2.5033 2.5033 2.5604 2.5604 2.6195 2.6195 2.6295 2.6295 2.6774 2.6774 5.1731 5.1731 5.2620 5.2620 5.3528 5.3528 8.0609 8.0609 8.0648 8.0648 10.4391 10.4392 10.5197 10.5197 10.5533 10.5542 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 1.0000 1.0000 0.9500 0.9500 0.0267 0.0267 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 ( 21719 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5359 -14.5359 -14.5029 -14.5029 -10.6773 -10.6773 -10.1175 -10.1175 -10.1161 -10.1161 -10.0942 -10.0942 -10.0308 -10.0308 -10.0137 -10.0137 -3.4613 -3.4613 -3.3355 -3.3355 -2.2292 -2.2292 -2.1443 -2.1443 -1.9938 -1.9938 -1.9286 -1.9286 -0.3640 -0.3640 0.0872 0.0872 0.0926 0.0926 0.5071 0.5071 0.6371 0.6371 0.7297 0.7297 0.7686 0.7686 1.0595 1.0595 1.1248 1.1248 1.9776 1.9776 1.9927 1.9927 2.1696 2.1696 2.2421 2.2421 2.5532 2.5532 2.6543 2.6543 2.7034 2.7034 2.7734 2.7734 2.7920 2.7920 5.1628 5.1628 5.2088 5.2088 5.2980 5.2980 8.1753 8.1753 8.1765 8.1765 9.6834 9.6835 9.6880 9.6880 9.8651 9.8651 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 1.0000 1.0000 0.9759 0.9759 0.5782 0.5782 0.0019 0.0019 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 ( 21755 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5340 -14.5340 -14.5032 -14.5032 -10.6745 -10.6745 -10.1557 -10.1557 -10.0895 -10.0895 -10.0700 -10.0700 -10.0444 -10.0444 -10.0284 -10.0284 -3.4382 -3.4382 -3.3251 -3.3251 -2.1776 -2.1776 -2.1154 -2.1154 -1.9492 -1.9492 -1.9398 -1.9398 -0.3297 -0.3297 -0.0129 -0.0129 0.1712 0.1712 0.4452 0.4452 0.6487 0.6487 0.6695 0.6695 0.9120 0.9120 0.9564 0.9564 1.0700 1.0700 1.9817 1.9817 2.0450 2.0450 2.0821 2.0821 2.2391 2.2391 2.4873 2.4873 2.5477 2.5477 2.6255 2.6255 2.6940 2.6940 2.8595 2.8595 5.0887 5.0887 5.2769 5.2769 5.3642 5.3642 7.8832 7.8832 8.3191 8.3191 9.7931 9.7931 9.8126 9.8126 10.1582 10.1583 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 1.0000 1.0000 0.9999 0.9999 0.0091 0.0091 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 ( 21709 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5215 -14.5215 -14.5109 -14.5109 -10.6597 -10.6597 -10.1905 -10.1905 -10.1173 -10.1173 -10.0800 -10.0800 -10.0345 -10.0345 -10.0184 -10.0184 -3.3511 -3.3511 -3.3145 -3.3145 -2.0468 -2.0468 -1.9594 -1.9594 -1.9168 -1.9168 -1.8761 -1.8761 -0.2024 -0.2024 -0.0428 -0.0428 0.0838 0.0838 0.2925 0.2925 0.5121 0.5121 0.6040 0.6040 0.7964 0.7964 1.0609 1.0609 1.1428 1.1428 1.8958 1.8958 1.9466 1.9466 2.0126 2.0126 2.1358 2.1358 2.3374 2.3374 2.4755 2.4755 2.4913 2.4913 2.5599 2.5599 2.7561 2.7561 5.1350 5.1350 5.3141 5.3141 5.4167 5.4167 7.7448 7.7448 8.1853 8.1853 10.4980 10.4980 10.5464 10.5464 10.8613 10.8617 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 1.0000 1.0000 0.9968 0.9968 0.0006 0.0006 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 ( 21717 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5247 -14.5247 -14.5093 -14.5093 -10.6634 -10.6634 -10.1719 -10.1719 -10.1327 -10.1327 -10.0663 -10.0663 -10.0466 -10.0466 -10.0067 -10.0067 -3.3792 -3.3792 -3.3202 -3.3202 -2.0972 -2.0972 -1.9828 -1.9828 -1.9600 -1.9600 -1.8909 -1.8909 -0.1807 -0.1807 -0.0322 -0.0322 0.0206 0.0206 0.3775 0.3775 0.5192 0.5192 0.6288 0.6288 0.8380 0.8380 0.9753 0.9753 1.2163 1.2163 1.8900 1.8900 1.9779 1.9779 2.0918 2.0918 2.1360 2.1360 2.3259 2.3259 2.5367 2.5367 2.5959 2.5959 2.6663 2.6663 2.6813 2.6813 5.2083 5.2083 5.2489 5.2489 5.3585 5.3585 7.9917 7.9917 8.0540 8.0540 10.2100 10.2100 10.4570 10.4571 10.5734 10.5734 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 1.0000 1.0000 0.5869 0.5869 0.0674 0.0674 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 ( 21668 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5174 -14.5174 -14.5167 -14.5167 -10.6622 -10.6622 -10.1413 -10.1413 -10.1326 -10.1326 -10.1323 -10.1323 -10.0195 -10.0195 -9.9996 -9.9996 -3.3621 -3.3621 -3.3412 -3.3412 -2.1031 -2.1031 -2.0230 -2.0230 -1.8992 -1.8992 -1.8883 -1.8883 -0.2075 -0.2075 0.0182 0.0182 0.0219 0.0219 0.3510 0.3510 0.5544 0.5544 0.5989 0.5989 0.6522 0.6522 1.1875 1.1875 1.2417 1.2417 1.8316 1.8316 1.8875 1.8875 1.8913 1.8913 2.2591 2.2591 2.5033 2.5033 2.5604 2.5604 2.6195 2.6195 2.6295 2.6295 2.6774 2.6774 5.1731 5.1731 5.2620 5.2620 5.3528 5.3528 8.0609 8.0609 8.0648 8.0648 10.4391 10.4393 10.5197 10.5202 10.5532 10.5534 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 1.0000 1.0000 0.9499 0.9499 0.0267 0.0267 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 ( 21709 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5215 -14.5215 -14.5109 -14.5109 -10.6597 -10.6597 -10.1905 -10.1905 -10.1173 -10.1173 -10.0800 -10.0800 -10.0345 -10.0345 -10.0184 -10.0184 -3.3511 -3.3511 -3.3145 -3.3145 -2.0468 -2.0468 -1.9594 -1.9594 -1.9168 -1.9168 -1.8761 -1.8761 -0.2024 -0.2024 -0.0428 -0.0428 0.0838 0.0838 0.2925 0.2925 0.5121 0.5121 0.6040 0.6040 0.7964 0.7964 1.0609 1.0609 1.1428 1.1428 1.8958 1.8958 1.9466 1.9466 2.0126 2.0126 2.1358 2.1358 2.3374 2.3374 2.4755 2.4755 2.4913 2.4913 2.5599 2.5599 2.7561 2.7561 5.1350 5.1350 5.3141 5.3141 5.4167 5.4167 7.7448 7.7448 8.1853 8.1853 10.4981 10.4981 10.5464 10.5464 10.8613 10.8613 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 1.0000 1.0000 0.9968 0.9968 0.0006 0.0006 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 ( 21732 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5227 -14.5227 -14.5080 -14.5080 -10.6588 -10.6588 -10.2009 -10.2009 -10.0862 -10.0862 -10.0787 -10.0787 -10.0538 -10.0538 -10.0346 -10.0346 -3.3356 -3.3356 -3.2952 -3.2952 -2.0199 -2.0199 -1.9019 -1.9019 -1.8804 -1.8804 -1.8562 -1.8562 -0.3066 -0.3066 0.0710 0.0710 0.1251 0.1251 0.1726 0.1726 0.5366 0.5366 0.6118 0.6118 0.8877 0.8877 0.8989 0.8989 1.1228 1.1228 1.8443 1.8443 1.8786 1.8786 2.0880 2.0880 2.0910 2.0910 2.3520 2.3520 2.3771 2.3771 2.4188 2.4188 2.4476 2.4476 2.8473 2.8473 5.0251 5.0251 5.3964 5.3964 5.4976 5.4976 7.4705 7.4705 8.3174 8.3174 10.5500 10.5500 10.5814 10.5814 10.9706 10.9707 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 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 ( 21709 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5215 -14.5215 -14.5109 -14.5109 -10.6597 -10.6597 -10.1905 -10.1905 -10.1173 -10.1173 -10.0800 -10.0800 -10.0345 -10.0345 -10.0184 -10.0184 -3.3511 -3.3511 -3.3145 -3.3145 -2.0468 -2.0468 -1.9594 -1.9594 -1.9168 -1.9168 -1.8761 -1.8761 -0.2024 -0.2024 -0.0428 -0.0428 0.0838 0.0838 0.2925 0.2925 0.5121 0.5121 0.6040 0.6040 0.7964 0.7964 1.0609 1.0609 1.1428 1.1428 1.8958 1.8958 1.9466 1.9466 2.0126 2.0126 2.1358 2.1358 2.3374 2.3374 2.4755 2.4755 2.4913 2.4913 2.5599 2.5599 2.7561 2.7561 5.1350 5.1350 5.3141 5.3141 5.4167 5.4167 7.7448 7.7448 8.1853 8.1853 10.4980 10.4981 10.5464 10.5464 10.8613 10.8613 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 1.0000 1.0000 0.9968 0.9968 0.0006 0.0006 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 ( 21717 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5247 -14.5247 -14.5093 -14.5093 -10.6634 -10.6634 -10.1719 -10.1719 -10.1327 -10.1327 -10.0663 -10.0663 -10.0466 -10.0466 -10.0067 -10.0067 -3.3792 -3.3792 -3.3202 -3.3202 -2.0972 -2.0972 -1.9828 -1.9828 -1.9600 -1.9600 -1.8909 -1.8909 -0.1807 -0.1807 -0.0322 -0.0322 0.0206 0.0206 0.3776 0.3776 0.5192 0.5192 0.6288 0.6288 0.8380 0.8380 0.9753 0.9753 1.2163 1.2163 1.8900 1.8900 1.9779 1.9779 2.0918 2.0918 2.1360 2.1360 2.3259 2.3259 2.5367 2.5367 2.5959 2.5959 2.6663 2.6663 2.6813 2.6813 5.2084 5.2084 5.2489 5.2489 5.3585 5.3585 7.9917 7.9917 8.0540 8.0540 10.2100 10.2100 10.4570 10.4570 10.5734 10.5734 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 1.0000 1.0000 0.5866 0.5866 0.0675 0.0675 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 ( 21692 PWs) bands (ev): -56.9657 -56.9657 -32.7653 -32.7653 -30.2753 -30.2753 -30.2752 -30.2752 -14.5154 -14.5154 -14.5154 -14.5154 -10.6548 -10.6548 -10.2102 -10.2102 -10.1149 -10.1149 -10.0665 -10.0665 -10.0414 -10.0414 -10.0252 -10.0252 -3.3209 -3.3209 -3.3093 -3.3093 -1.9645 -1.9645 -1.9479 -1.9479 -1.8999 -1.8999 -1.8576 -1.8576 -0.1878 -0.1878 -0.0662 -0.0662 0.1180 0.1180 0.3090 0.3090 0.3393 0.3393 0.5877 0.5877 0.9799 0.9799 1.0152 1.0152 1.0162 1.0162 1.9575 1.9575 1.9717 1.9717 2.0491 2.0491 2.0940 2.0940 2.1855 2.1855 2.3725 2.3725 2.3926 2.3926 2.6365 2.6365 2.6672 2.6672 5.1985 5.1985 5.2607 5.2607 5.4637 5.4637 7.6733 7.6733 8.1353 8.1353 10.9137 10.9138 10.9194 10.9194 11.1830 11.1832 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 1.0000 1.0000 0.7452 0.7452 0.0294 0.0294 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 5.2131 ev ! total energy = -426.98954254 Ry Harris-Foulkes estimate = -426.98954253 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.68125068 Ry hartree contribution = 112.06110299 Ry xc contribution = -97.20015505 Ry ewald contribution = -270.16847259 Ry smearing contrib. (-TS) = -0.00076721 Ry convergence has been achieved in 9 iterations Writing output data file Cs2MoCl6.save init_run : 3.50s CPU 3.67s WALL ( 1 calls) electrons : 105.52s CPU 106.31s WALL ( 1 calls) Called by init_run: wfcinit : 2.58s CPU 2.63s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 89.03s CPU 89.67s WALL ( 10 calls) sum_band : 13.68s CPU 13.79s WALL ( 10 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.12s WALL ( 10 calls) newd : 2.87s CPU 2.90s WALL ( 10 calls) mix_rho : 0.05s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.31s WALL ( 273 calls) cegterg : 83.68s CPU 84.22s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.09s WALL ( 130 calls) addusdens : 0.63s CPU 0.65s WALL ( 10 calls) Called by *egterg: h_psi : 61.24s CPU 61.77s WALL ( 734 calls) s_psi : 2.96s CPU 2.90s WALL ( 734 calls) g_psi : 0.05s CPU 0.07s WALL ( 591 calls) cdiaghg : 14.46s CPU 14.49s WALL ( 708 calls) cegterg:over : 2.50s CPU 2.54s WALL ( 591 calls) cegterg:upda : 2.32s CPU 2.29s WALL ( 591 calls) cegterg:last : 0.72s CPU 0.71s WALL ( 130 calls) cdiaghg:chol : 0.61s CPU 0.63s WALL ( 708 calls) cdiaghg:inve : 0.44s CPU 0.44s WALL ( 708 calls) cdiaghg:para : 0.97s CPU 0.93s WALL ( 1416 calls) Called by h_psi: h_psi:vloc : 53.25s CPU 53.73s WALL ( 734 calls) h_psi:vnl : 7.84s CPU 7.93s WALL ( 734 calls) add_vuspsi : 4.41s CPU 4.40s WALL ( 734 calls) General routines calbec : 4.64s CPU 4.78s WALL ( 864 calls) fft : 0.18s CPU 0.20s WALL ( 192 calls) fftw : 60.80s CPU 61.31s WALL ( 144040 calls) Parallel routines fft_scatter : 30.66s CPU 31.27s WALL ( 144232 calls) PWSCF : 1m55.22s CPU 1m58.75s WALL This run was terminated on: 8: 1: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=