Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:50 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 69 19 2324 2276 333 Max 71 70 20 2328 2290 337 Sum 2527 2503 685 83731 82243 12039 bravais-lattice index = 14 lattice parameter (alat) = 10.6365 a.u. unit-cell volume = 850.8945 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 10.636455 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 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 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 83731 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 82243 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 592, 48) NL pseudopotentials 0.69 Mb ( 296, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2325) G-vector shells 0.00 Mb ( 550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 592, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.22 Mb ( 152, 2, 48) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 39.96180, renormalised to 40.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 7.9 secs total energy = -201.67993571 Ry Harris-Foulkes estimate = -203.52666794 Ry estimated scf accuracy < 2.34396515 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-03, avg # of iterations = 4.0 total cpu time spent up to now is 13.3 secs total energy = -201.62442085 Ry Harris-Foulkes estimate = -204.96786158 Ry estimated scf accuracy < 8.97138685 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-03, avg # of iterations = 4.1 total cpu time spent up to now is 17.8 secs total energy = -203.07960953 Ry Harris-Foulkes estimate = -203.08813348 Ry estimated scf accuracy < 0.01848290 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-05, avg # of iterations = 3.8 total cpu time spent up to now is 23.3 secs total energy = -203.09553915 Ry Harris-Foulkes estimate = -203.09932101 Ry estimated scf accuracy < 0.00843983 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 26.5 secs total energy = -203.09541229 Ry Harris-Foulkes estimate = -203.09638958 Ry estimated scf accuracy < 0.00326807 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-06, avg # of iterations = 3.0 total cpu time spent up to now is 30.8 secs total energy = -203.09649251 Ry Harris-Foulkes estimate = -203.09666080 Ry estimated scf accuracy < 0.00045564 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.4 total cpu time spent up to now is 34.4 secs total energy = -203.09656942 Ry Harris-Foulkes estimate = -203.09657407 Ry estimated scf accuracy < 0.00001104 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 5.0 total cpu time spent up to now is 40.6 secs total energy = -203.09660541 Ry Harris-Foulkes estimate = -203.09661510 Ry estimated scf accuracy < 0.00005091 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 43.8 secs total energy = -203.09659157 Ry Harris-Foulkes estimate = -203.09660606 Ry estimated scf accuracy < 0.00002691 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 4.0 total cpu time spent up to now is 49.2 secs total energy = -203.09660140 Ry Harris-Foulkes estimate = -203.09660357 Ry estimated scf accuracy < 0.00000652 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 52.4 secs total energy = -203.09660046 Ry Harris-Foulkes estimate = -203.09660160 Ry estimated scf accuracy < 0.00000213 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 3.7 total cpu time spent up to now is 57.4 secs total energy = -203.09660162 Ry Harris-Foulkes estimate = -203.09660185 Ry estimated scf accuracy < 0.00000062 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 60.6 secs total energy = -203.09660156 Ry Harris-Foulkes estimate = -203.09660165 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-10, avg # of iterations = 3.3 total cpu time spent up to now is 65.1 secs total energy = -203.09660167 Ry Harris-Foulkes estimate = -203.09660167 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-11, avg # of iterations = 2.1 total cpu time spent up to now is 68.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10177 PWs) bands (ev): -20.0291 -20.0291 -15.5580 -15.5580 -15.5460 -15.5460 -15.5459 -15.5459 -15.4967 -15.4967 -11.1350 -11.1350 -5.0442 -5.0442 -4.9156 -4.9156 -4.9156 -4.9156 -4.1752 -4.1752 -2.8223 -2.8223 -2.8223 -2.8223 -0.3355 -0.3355 -0.3355 -0.3355 0.3442 0.3442 0.4406 0.4406 0.4406 0.4406 1.4455 1.4455 1.4649 1.4649 1.4649 1.4649 1.9980 1.9980 4.8050 4.8050 4.8755 4.8755 4.8755 4.8755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 10267 PWs) bands (ev): -20.0149 -20.0149 -15.7070 -15.7070 -15.5556 -15.5556 -15.5476 -15.5476 -15.4062 -15.4062 -11.0111 -11.0111 -5.0660 -5.0660 -4.9338 -4.9338 -4.8697 -4.8696 -4.2054 -4.2054 -2.8904 -2.8901 -2.8364 -2.8364 -0.2273 -0.2273 -0.2104 -0.2081 0.0017 0.0017 0.3662 0.3662 0.4319 0.4321 1.2586 1.2586 1.2701 1.2736 1.4608 1.4608 2.4022 2.4022 4.9072 4.9072 4.9970 4.9970 5.0289 5.0319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 10257 PWs) bands (ev): -19.9915 -19.9915 -15.8544 -15.8544 -15.5583 -15.5583 -15.5503 -15.5503 -15.3631 -15.3631 -10.8068 -10.8068 -5.2102 -5.2102 -4.8662 -4.8662 -4.7922 -4.7922 -4.2542 -4.2542 -2.9915 -2.9913 -2.8415 -2.8415 -0.4501 -0.4501 0.0026 0.0026 0.0325 0.0355 0.2795 0.2795 0.3642 0.3654 0.9752 0.9752 0.9893 0.9915 1.4637 1.4637 2.8493 2.8493 5.0429 5.0429 5.2114 5.2114 5.2500 5.2518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 10267 PWs) bands (ev): -20.0149 -20.0149 -15.7070 -15.7070 -15.5556 -15.5556 -15.5476 -15.5476 -15.4062 -15.4062 -11.0111 -11.0111 -5.0660 -5.0660 -4.9338 -4.9338 -4.8697 -4.8696 -4.2054 -4.2054 -2.8904 -2.8901 -2.8364 -2.8364 -0.2273 -0.2273 -0.2104 -0.2081 0.0017 0.0017 0.3662 0.3662 0.4319 0.4321 1.2586 1.2586 1.2701 1.2736 1.4608 1.4608 2.4022 2.4022 4.9073 4.9073 4.9970 4.9970 5.0289 5.0319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 10321 PWs) bands (ev): -20.0104 -20.0104 -15.7145 -15.7145 -15.5579 -15.5579 -15.5500 -15.5500 -15.4197 -15.4197 -10.9647 -10.9647 -5.1134 -5.1134 -4.9071 -4.9071 -4.8482 -4.8482 -4.2132 -4.2132 -2.8946 -2.8946 -2.8583 -2.8583 -0.2173 -0.2173 -0.2026 -0.2026 0.0161 0.0161 0.3080 0.3080 0.3750 0.3750 1.2831 1.2831 1.3017 1.3017 1.3083 1.3083 2.5530 2.5530 4.7906 4.7906 5.1014 5.1014 5.1417 5.1417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 10282 PWs) bands (ev): -19.9903 -19.9903 -15.8121 -15.8094 -15.5811 -15.5789 -15.5563 -15.5561 -15.3948 -15.3935 -10.7782 -10.7781 -5.2765 -5.2579 -4.8274 -4.8238 -4.7710 -4.7662 -4.2629 -4.2553 -2.9873 -2.9722 -2.8939 -2.8586 -0.3651 -0.3617 -0.0687 -0.0657 0.0119 0.0139 0.2440 0.2549 0.3540 0.3587 1.0021 1.0024 1.0336 1.0431 1.3165 1.3171 3.0151 3.0164 4.8265 4.8474 5.2942 5.3146 5.3434 5.3442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 10302 PWs) bands (ev): -19.9824 -19.9824 -15.8519 -15.8479 -15.6047 -15.6015 -15.5561 -15.5559 -15.3683 -15.3665 -10.7085 -10.7083 -5.3391 -5.3104 -4.8017 -4.7909 -4.7465 -4.7364 -4.2837 -4.2728 -3.0196 -3.0092 -2.9170 -2.8247 -0.4901 -0.4884 0.0360 0.0821 0.0957 0.1071 0.2301 0.2331 0.3405 0.3412 0.8153 0.8333 0.9183 0.9234 1.3340 1.3354 3.1653 3.1671 4.9224 4.9633 5.3220 5.3499 5.3782 5.3857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 10259 PWs) bands (ev): -19.9978 -19.9978 -15.7933 -15.7903 -15.5811 -15.5787 -15.5526 -15.5524 -15.3774 -15.3761 -10.8547 -10.8545 -5.1984 -5.1810 -4.8731 -4.8715 -4.8108 -4.8018 -4.2453 -4.2350 -2.9623 -2.9431 -2.8895 -2.8287 -0.3069 -0.2974 -0.0893 -0.0822 -0.0494 -0.0465 0.2572 0.2811 0.4336 0.4349 0.9876 0.9956 1.1310 1.1368 1.3749 1.3766 2.8277 2.8289 4.9124 4.9429 5.1556 5.1640 5.2414 5.2579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 10257 PWs) bands (ev): -19.9915 -19.9915 -15.8544 -15.8544 -15.5583 -15.5583 -15.5503 -15.5503 -15.3631 -15.3631 -10.8068 -10.8068 -5.2102 -5.2102 -4.8662 -4.8662 -4.7922 -4.7922 -4.2542 -4.2542 -2.9915 -2.9913 -2.8415 -2.8415 -0.4501 -0.4501 0.0026 0.0026 0.0325 0.0355 0.2795 0.2795 0.3642 0.3654 0.9752 0.9752 0.9893 0.9915 1.4637 1.4637 2.8493 2.8493 5.0429 5.0429 5.2114 5.2114 5.2500 5.2518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 10282 PWs) bands (ev): -19.9903 -19.9903 -15.8121 -15.8093 -15.5811 -15.5789 -15.5563 -15.5561 -15.3948 -15.3935 -10.7782 -10.7781 -5.2765 -5.2579 -4.8274 -4.8238 -4.7710 -4.7662 -4.2629 -4.2553 -2.9872 -2.9722 -2.8939 -2.8586 -0.3651 -0.3617 -0.0687 -0.0657 0.0119 0.0139 0.2440 0.2549 0.3540 0.3587 1.0021 1.0024 1.0336 1.0431 1.3164 1.3171 3.0151 3.0164 4.8265 4.8474 5.2942 5.3146 5.3434 5.3442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 10298 PWs) bands (ev): -19.9803 -19.9803 -15.8049 -15.8049 -15.5645 -15.5645 -15.5564 -15.5564 -15.4747 -15.4747 -10.6619 -10.6619 -5.3922 -5.3922 -4.7383 -4.7383 -4.6964 -4.6964 -4.3027 -4.3027 -2.9773 -2.9773 -2.9628 -2.9628 -0.3332 -0.3332 -0.1406 -0.1406 0.1149 0.1149 0.1656 0.1656 0.2555 0.2555 0.9123 0.9123 1.1458 1.1458 1.1517 1.1517 3.3189 3.3189 4.6391 4.6391 5.4745 5.4745 5.5138 5.5138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 10283 PWs) bands (ev): -19.9754 -19.9754 -15.8178 -15.8121 -15.6316 -15.6264 -15.5600 -15.5599 -15.4187 -15.4173 -10.6180 -10.6179 -5.4439 -5.4185 -4.7308 -4.7080 -4.6794 -4.6697 -4.3372 -4.3008 -3.0320 -3.0218 -2.9716 -2.8886 -0.4112 -0.4076 -0.1216 -0.1013 0.1465 0.1560 0.2493 0.2587 0.2828 0.2847 0.8192 0.8239 0.9329 0.9443 1.1802 1.1827 3.4475 3.4517 4.7007 4.7283 5.4723 5.4966 5.5212 5.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 10302 PWs) bands (ev): -19.9824 -19.9824 -15.8519 -15.8479 -15.6047 -15.6015 -15.5561 -15.5559 -15.3683 -15.3665 -10.7085 -10.7083 -5.3391 -5.3104 -4.8017 -4.7909 -4.7465 -4.7364 -4.2837 -4.2728 -3.0196 -3.0092 -2.9170 -2.8247 -0.4901 -0.4884 0.0360 0.0821 0.0957 0.1071 0.2301 0.2331 0.3405 0.3412 0.8153 0.8333 0.9183 0.9234 1.3340 1.3354 3.1653 3.1671 4.9224 4.9633 5.3220 5.3499 5.3782 5.3857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 10282 PWs) bands (ev): -19.9903 -19.9903 -15.8121 -15.8093 -15.5811 -15.5789 -15.5564 -15.5561 -15.3948 -15.3935 -10.7782 -10.7781 -5.2765 -5.2579 -4.8274 -4.8238 -4.7710 -4.7662 -4.2629 -4.2553 -2.9872 -2.9722 -2.8939 -2.8586 -0.3651 -0.3617 -0.0687 -0.0657 0.0120 0.0139 0.2440 0.2549 0.3540 0.3587 1.0021 1.0024 1.0336 1.0431 1.3164 1.3171 3.0151 3.0164 4.8265 4.8474 5.2942 5.3146 5.3434 5.3442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0000 ( 10259 PWs) bands (ev): -19.9978 -19.9978 -15.7933 -15.7903 -15.5811 -15.5787 -15.5526 -15.5524 -15.3774 -15.3761 -10.8547 -10.8545 -5.1984 -5.1810 -4.8731 -4.8715 -4.8108 -4.8018 -4.2453 -4.2350 -2.9623 -2.9431 -2.8895 -2.8287 -0.3069 -0.2974 -0.0893 -0.0822 -0.0494 -0.0465 0.2572 0.2811 0.4336 0.4349 0.9876 0.9956 1.1310 1.1368 1.3749 1.3766 2.8277 2.8288 4.9124 4.9429 5.1556 5.1640 5.2414 5.2579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 10276 PWs) bands (ev): -19.9781 -19.9781 -15.8226 -15.8169 -15.6388 -15.6333 -15.5639 -15.5561 -15.3893 -15.3880 -10.6526 -10.6525 -5.4096 -5.3777 -4.7681 -4.7342 -4.7083 -4.6915 -4.3190 -4.2800 -3.0503 -2.9858 -2.9582 -2.8593 -0.4442 -0.4420 -0.0380 -0.0209 0.0909 0.1242 0.2325 0.2404 0.3387 0.3431 0.8138 0.8298 0.9789 0.9865 1.1435 1.1490 3.3677 3.3721 4.7916 4.8314 5.3766 5.4177 5.4786 5.4950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 10302 PWs) bands (ev): -19.9824 -19.9824 -15.8519 -15.8479 -15.6047 -15.6015 -15.5561 -15.5559 -15.3683 -15.3665 -10.7085 -10.7083 -5.3391 -5.3104 -4.8018 -4.7909 -4.7465 -4.7364 -4.2837 -4.2728 -3.0196 -3.0092 -2.9170 -2.8247 -0.4901 -0.4884 0.0360 0.0821 0.0957 0.1071 0.2301 0.2331 0.3405 0.3412 0.8154 0.8333 0.9183 0.9234 1.3340 1.3354 3.1653 3.1671 4.9224 4.9633 5.3220 5.3499 5.3782 5.3857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 10276 PWs) bands (ev): -19.9781 -19.9781 -15.8226 -15.8169 -15.6388 -15.6333 -15.5639 -15.5561 -15.3893 -15.3880 -10.6526 -10.6525 -5.4096 -5.3776 -4.7681 -4.7342 -4.7083 -4.6915 -4.3190 -4.2800 -3.0503 -2.9858 -2.9582 -2.8593 -0.4442 -0.4420 -0.0380 -0.0209 0.0909 0.1242 0.2325 0.2404 0.3387 0.3431 0.8138 0.8298 0.9789 0.9865 1.1435 1.1490 3.3676 3.3721 4.7916 4.8314 5.3766 5.4177 5.4786 5.4950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 10283 PWs) bands (ev): -19.9754 -19.9754 -15.8178 -15.8121 -15.6315 -15.6263 -15.5600 -15.5599 -15.4187 -15.4173 -10.6180 -10.6179 -5.4439 -5.4185 -4.7308 -4.7080 -4.6794 -4.6697 -4.3372 -4.3008 -3.0320 -3.0218 -2.9716 -2.8886 -0.4112 -0.4076 -0.1216 -0.1013 0.1465 0.1560 0.2493 0.2587 0.2828 0.2847 0.8192 0.8239 0.9329 0.9443 1.1801 1.1827 3.4475 3.4517 4.7007 4.7283 5.4723 5.4966 5.5212 5.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.7506 ev ! total energy = -203.09660166 Ry Harris-Foulkes estimate = -203.09660167 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -99.52839152 Ry hartree contribution = 67.29230697 Ry xc contribution = -46.04233696 Ry ewald contribution = -124.81818016 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CsClO4.save init_run : 3.44s CPU 1.84s WALL ( 1 calls) electrons : 123.16s CPU 64.80s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 1.12s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 100.19s CPU 52.46s WALL ( 15 calls) sum_band : 14.09s CPU 7.59s WALL ( 15 calls) v_of_rho : 0.17s CPU 0.08s WALL ( 16 calls) v_h : 0.02s CPU 0.00s WALL ( 16 calls) v_xc : 0.15s CPU 0.08s WALL ( 16 calls) newd : 8.88s CPU 4.75s WALL ( 16 calls) mix_rho : 0.17s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.41s WALL ( 589 calls) cegterg : 91.98s CPU 48.29s WALL ( 285 calls) Called by sum_band: sum_band:bec : 1.49s CPU 0.76s WALL ( 285 calls) addusdens : 1.17s CPU 0.77s WALL ( 15 calls) Called by *egterg: h_psi : 60.18s CPU 31.81s WALL ( 1108 calls) s_psi : 3.70s CPU 1.93s WALL ( 1108 calls) g_psi : 0.18s CPU 0.09s WALL ( 804 calls) cdiaghg : 17.18s CPU 8.84s WALL ( 1089 calls) cegterg:over : 4.21s CPU 2.15s WALL ( 804 calls) cegterg:upda : 3.47s CPU 1.83s WALL ( 804 calls) cegterg:last : 1.37s CPU 0.70s WALL ( 303 calls) cdiaghg:chol : 1.01s CPU 0.50s WALL ( 1089 calls) cdiaghg:inve : 0.52s CPU 0.28s WALL ( 1089 calls) cdiaghg:para : 0.76s CPU 0.46s WALL ( 2178 calls) Called by h_psi: h_psi:vloc : 48.50s CPU 25.90s WALL ( 1108 calls) h_psi:vnl : 11.40s CPU 5.77s WALL ( 1108 calls) add_vuspsi : 6.86s CPU 3.39s WALL ( 1108 calls) General routines calbec : 6.16s CPU 3.20s WALL ( 1393 calls) fft : 0.30s CPU 0.16s WALL ( 480 calls) ffts : 0.06s CPU 0.04s WALL ( 124 calls) fftw : 51.81s CPU 27.73s WALL ( 179164 calls) interpolate : 0.12s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 31.84s CPU 16.78s WALL ( 179768 calls) PWSCF : 2m 9.72s CPU 1m11.14s WALL This run was terminated on: 15:42: 1 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=