Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 21:17: 6 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 50 50 13 2020 1969 281 Max 51 51 14 2026 1988 287 Sum 3655 3607 979 145679 142463 20395 bravais-lattice index = 14 lattice parameter (alat) = 12.7798 a.u. unit-cell volume = 1475.8942 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 325.0000 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)= 12.779781 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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. # 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 H 1.00 1.00790 H( 1.00) B 3.00 10.81100 B( 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= 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: 145679 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 142463 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 512, 50) NL pseudopotentials 0.86 Mb ( 256, 220) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2021) G-vector shells 0.01 Mb ( 689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 512, 200) Each subspace H/S matrix 0.02 Mb ( 33, 33) Each matrix 0.34 Mb ( 220, 2, 50) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 41.92187, renormalised to 42.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 95.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 12.0 secs total energy = -123.10958867 Ry Harris-Foulkes estimate = -125.02973541 Ry estimated scf accuracy < 2.64017166 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-03, avg # of iterations = 3.8 total cpu time spent up to now is 19.7 secs total energy = -123.48946106 Ry Harris-Foulkes estimate = -124.48878414 Ry estimated scf accuracy < 1.80656754 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 2.1 total cpu time spent up to now is 26.1 secs total energy = -123.99872949 Ry Harris-Foulkes estimate = -124.04082847 Ry estimated scf accuracy < 0.09458548 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 3.9 total cpu time spent up to now is 33.1 secs total energy = -124.01701901 Ry Harris-Foulkes estimate = -124.01749672 Ry estimated scf accuracy < 0.00180996 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 5.9 total cpu time spent up to now is 41.6 secs total energy = -124.01766913 Ry Harris-Foulkes estimate = -124.01773803 Ry estimated scf accuracy < 0.00021691 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-07, avg # of iterations = 2.1 total cpu time spent up to now is 47.7 secs total energy = -124.01770945 Ry Harris-Foulkes estimate = -124.01770969 Ry estimated scf accuracy < 0.00000107 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-09, avg # of iterations = 4.0 total cpu time spent up to now is 57.4 secs total energy = -124.01771106 Ry Harris-Foulkes estimate = -124.01771101 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 3.0 total cpu time spent up to now is 64.8 secs total energy = -124.01771109 Ry Harris-Foulkes estimate = -124.01771110 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 2.7 total cpu time spent up to now is 71.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17933 PWs) bands (ev): -17.0116 -17.0116 -16.9540 -16.9540 -10.1775 -10.1775 -5.9016 -5.9016 -5.7664 -5.7664 -4.6407 -4.6407 -4.6407 -4.6407 -4.5254 -4.5254 -4.5254 -4.5254 -4.1977 -4.1977 -3.8540 -3.8540 -3.8540 -3.8540 -3.2036 -3.2036 -2.2205 -2.2205 -2.2205 -2.2205 0.2571 0.2571 0.2799 0.2799 0.2799 0.2799 1.9044 1.9044 2.0158 2.0158 2.0158 2.0158 6.7350 6.7350 8.4574 8.4579 8.4579 8.4580 8.4591 8.4594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 17826 PWs) bands (ev): -17.0056 -17.0056 -16.9591 -16.9591 -10.1847 -10.1847 -5.9303 -5.9303 -5.7828 -5.7828 -4.7967 -4.7967 -4.7854 -4.7854 -4.5286 -4.5286 -4.4410 -4.4410 -3.9934 -3.9934 -3.9248 -3.9248 -3.7707 -3.7707 -2.9608 -2.9608 -2.2194 -2.2194 -2.2076 -2.2076 0.1886 0.1886 0.2961 0.2961 0.3050 0.3050 1.8429 1.8429 1.9268 1.9268 1.9727 1.9727 6.8889 6.8889 7.2799 7.2799 7.3054 7.3054 8.5586 8.5587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 17853 PWs) bands (ev): -16.9904 -16.9904 -16.9727 -16.9727 -10.1965 -10.1965 -5.9559 -5.9559 -5.8221 -5.8221 -4.9696 -4.9696 -4.9022 -4.9022 -4.5347 -4.5347 -4.4320 -4.4320 -4.0415 -4.0415 -3.6160 -3.6160 -3.6135 -3.6135 -2.6843 -2.6843 -2.2229 -2.2229 -2.2008 -2.2008 0.0618 0.0618 0.3490 0.3490 0.3504 0.3504 1.6574 1.6574 1.8503 1.8503 1.8995 1.8995 6.8445 6.8445 6.8972 6.8972 7.3781 7.3781 7.9745 7.9745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 17826 PWs) bands (ev): -17.0056 -17.0056 -16.9591 -16.9591 -10.1847 -10.1847 -5.9303 -5.9303 -5.7828 -5.7828 -4.7967 -4.7967 -4.7854 -4.7854 -4.5286 -4.5286 -4.4410 -4.4410 -3.9934 -3.9934 -3.9248 -3.9248 -3.7707 -3.7707 -2.9608 -2.9608 -2.2194 -2.2194 -2.2076 -2.2076 0.1886 0.1886 0.2961 0.2961 0.3050 0.3050 1.8429 1.8429 1.9268 1.9268 1.9727 1.9727 6.8889 6.8889 7.2799 7.2799 7.3054 7.3055 8.5564 8.5587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 17858 PWs) bands (ev): -17.0043 -17.0043 -16.9600 -16.9600 -10.1872 -10.1872 -5.9499 -5.9499 -5.7857 -5.7857 -4.9219 -4.9219 -4.6766 -4.6766 -4.5678 -4.5678 -4.3422 -4.3422 -4.1641 -4.1641 -3.7757 -3.7757 -3.7564 -3.7564 -2.9166 -2.9166 -2.2188 -2.2188 -2.1978 -2.1978 0.2530 0.2530 0.2648 0.2648 0.2679 0.2679 1.8175 1.8175 1.9166 1.9166 1.9421 1.9421 6.8161 6.8161 6.8789 6.8789 7.9445 7.9445 7.9670 7.9670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 17800 PWs) bands (ev): -16.9940 -16.9940 -16.9689 -16.9689 -10.1976 -10.1976 -5.9798 -5.9798 -5.8270 -5.8270 -5.0540 -5.0540 -4.7595 -4.7595 -4.5641 -4.5641 -4.4098 -4.4098 -4.0081 -4.0081 -3.7127 -3.7127 -3.5628 -3.5628 -2.6933 -2.6933 -2.2189 -2.2189 -2.1868 -2.1868 0.1521 0.1521 0.2888 0.2888 0.3278 0.3278 1.6785 1.6785 1.8356 1.8356 1.8699 1.8699 6.5035 6.5035 7.1271 7.1271 7.2548 7.2548 7.7489 7.7489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 17875 PWs) bands (ev): -16.9830 -16.9830 -16.9793 -16.9793 -10.2015 -10.2015 -5.9644 -5.9644 -5.8681 -5.8681 -5.0305 -5.0305 -4.8926 -4.8926 -4.5429 -4.5429 -4.4506 -4.4506 -3.8918 -3.8918 -3.6307 -3.6307 -3.5769 -3.5769 -2.5911 -2.5911 -2.2284 -2.2284 -2.1952 -2.1952 0.1095 0.1095 0.3076 0.3076 0.3473 0.3473 1.6453 1.6453 1.7761 1.7761 1.8483 1.8483 6.6899 6.6899 6.7347 6.7347 7.5112 7.5112 7.6669 7.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 17832 PWs) bands (ev): -16.9972 -16.9972 -16.9662 -16.9662 -10.1935 -10.1935 -5.9545 -5.9545 -5.8196 -5.8196 -4.9741 -4.9741 -4.7537 -4.7537 -4.6466 -4.6466 -4.3729 -4.3729 -3.9499 -3.9499 -3.7951 -3.7951 -3.6546 -3.6546 -2.7478 -2.7478 -2.2206 -2.2206 -2.2003 -2.2003 0.1575 0.1575 0.2612 0.2612 0.3521 0.3521 1.7472 1.7472 1.8460 1.8460 1.9051 1.9051 6.7302 6.7302 7.1337 7.1337 7.4452 7.4452 7.5764 7.5764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 17853 PWs) bands (ev): -16.9904 -16.9904 -16.9727 -16.9727 -10.1965 -10.1965 -5.9559 -5.9559 -5.8221 -5.8221 -4.9696 -4.9696 -4.9022 -4.9022 -4.5347 -4.5347 -4.4320 -4.4320 -4.0415 -4.0415 -3.6160 -3.6160 -3.6135 -3.6135 -2.6843 -2.6843 -2.2229 -2.2229 -2.2008 -2.2008 0.0618 0.0618 0.3490 0.3490 0.3504 0.3504 1.6574 1.6574 1.8503 1.8503 1.8995 1.8995 6.8445 6.8445 6.8972 6.8972 7.3781 7.3781 7.9745 7.9745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 17800 PWs) bands (ev): -16.9940 -16.9940 -16.9689 -16.9689 -10.1976 -10.1976 -5.9798 -5.9798 -5.8270 -5.8270 -5.0540 -5.0540 -4.7595 -4.7595 -4.5641 -4.5641 -4.4098 -4.4098 -4.0081 -4.0081 -3.7127 -3.7127 -3.5628 -3.5628 -2.6933 -2.6933 -2.2189 -2.2189 -2.1868 -2.1868 0.1521 0.1521 0.2888 0.2888 0.3278 0.3278 1.6785 1.6785 1.8356 1.8356 1.8699 1.8699 6.5035 6.5035 7.1271 7.1271 7.2548 7.2548 7.7489 7.7489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 17814 PWs) bands (ev): -16.9923 -16.9923 -16.9697 -16.9697 -10.2032 -10.2032 -6.0324 -6.0324 -5.8269 -5.8269 -5.1817 -5.1817 -4.6177 -4.6177 -4.5717 -4.5717 -4.3059 -4.3059 -4.2151 -4.2151 -3.6249 -3.6249 -3.4174 -3.4174 -2.6736 -2.6736 -2.1931 -2.1931 -2.1602 -2.1602 0.2463 0.2463 0.2476 0.2476 0.2816 0.2816 1.5703 1.5703 1.8170 1.8170 1.8308 1.8308 6.1199 6.1199 7.0784 7.0784 7.4417 7.4417 7.4689 7.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 17870 PWs) bands (ev): -16.9867 -16.9867 -16.9750 -16.9750 -10.2057 -10.2057 -6.0178 -6.0178 -5.8628 -5.8628 -5.1548 -5.1548 -4.7671 -4.7671 -4.5047 -4.5047 -4.4491 -4.4491 -3.9498 -3.9498 -3.6371 -3.6371 -3.4439 -3.4439 -2.5933 -2.5933 -2.2053 -2.2053 -2.1680 -2.1680 0.2108 0.2108 0.2787 0.2787 0.2847 0.2847 1.5785 1.5785 1.7575 1.7575 1.8144 1.8144 6.2195 6.2195 6.9530 6.9530 7.2784 7.2784 7.4258 7.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 17875 PWs) bands (ev): -16.9830 -16.9830 -16.9793 -16.9793 -10.2015 -10.2015 -5.9644 -5.9644 -5.8681 -5.8681 -5.0305 -5.0305 -4.8926 -4.8926 -4.5429 -4.5429 -4.4506 -4.4506 -3.8918 -3.8918 -3.6307 -3.6307 -3.5769 -3.5769 -2.5911 -2.5911 -2.2284 -2.2284 -2.1952 -2.1952 0.1095 0.1095 0.3076 0.3076 0.3473 0.3473 1.6453 1.6453 1.7761 1.7761 1.8483 1.8483 6.6899 6.6899 6.7347 6.7347 7.5112 7.5112 7.6669 7.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 17800 PWs) bands (ev): -16.9940 -16.9940 -16.9689 -16.9689 -10.1976 -10.1976 -5.9798 -5.9798 -5.8270 -5.8270 -5.0540 -5.0540 -4.7595 -4.7595 -4.5641 -4.5641 -4.4098 -4.4098 -4.0081 -4.0081 -3.7127 -3.7127 -3.5628 -3.5628 -2.6933 -2.6933 -2.2189 -2.2189 -2.1868 -2.1868 0.1521 0.1521 0.2888 0.2888 0.3278 0.3278 1.6785 1.6785 1.8356 1.8356 1.8699 1.8699 6.5035 6.5035 7.1271 7.1271 7.2548 7.2548 7.7489 7.7489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 17832 PWs) bands (ev): -16.9972 -16.9972 -16.9662 -16.9662 -10.1935 -10.1935 -5.9545 -5.9545 -5.8196 -5.8196 -4.9741 -4.9741 -4.7537 -4.7537 -4.6466 -4.6466 -4.3729 -4.3729 -3.9499 -3.9499 -3.7951 -3.7951 -3.6546 -3.6546 -2.7478 -2.7478 -2.2206 -2.2206 -2.2003 -2.2003 0.1575 0.1575 0.2612 0.2612 0.3521 0.3521 1.7472 1.7472 1.8460 1.8460 1.9051 1.9051 6.7302 6.7302 7.1337 7.1337 7.4452 7.4452 7.5764 7.5764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 17827 PWs) bands (ev): -16.9857 -16.9857 -16.9762 -16.9762 -10.2041 -10.2041 -5.9926 -5.9926 -5.8733 -5.8733 -5.0897 -5.0897 -4.8430 -4.8430 -4.5511 -4.5511 -4.4172 -4.4172 -3.8537 -3.8537 -3.6829 -3.6829 -3.5162 -3.5162 -2.5738 -2.5738 -2.2365 -2.2365 -2.1683 -2.1683 0.1954 0.1954 0.2581 0.2581 0.3166 0.3166 1.6409 1.6409 1.7340 1.7340 1.8248 1.8248 6.4284 6.4284 6.8377 6.8377 7.2901 7.2901 7.4202 7.4202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 17875 PWs) bands (ev): -16.9830 -16.9830 -16.9793 -16.9793 -10.2015 -10.2015 -5.9644 -5.9644 -5.8681 -5.8681 -5.0305 -5.0305 -4.8926 -4.8926 -4.5429 -4.5429 -4.4506 -4.4506 -3.8918 -3.8918 -3.6307 -3.6307 -3.5769 -3.5769 -2.5911 -2.5911 -2.2284 -2.2284 -2.1952 -2.1952 0.1095 0.1095 0.3076 0.3076 0.3473 0.3473 1.6453 1.6453 1.7761 1.7761 1.8483 1.8483 6.6899 6.6899 6.7347 6.7347 7.5112 7.5112 7.6669 7.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 17827 PWs) bands (ev): -16.9857 -16.9857 -16.9762 -16.9762 -10.2041 -10.2041 -5.9926 -5.9926 -5.8733 -5.8733 -5.0897 -5.0897 -4.8430 -4.8430 -4.5511 -4.5511 -4.4172 -4.4172 -3.8537 -3.8537 -3.6829 -3.6829 -3.5162 -3.5162 -2.5738 -2.5738 -2.2365 -2.2365 -2.1683 -2.1683 0.1954 0.1954 0.2581 0.2581 0.3166 0.3166 1.6409 1.6409 1.7340 1.7340 1.8248 1.8248 6.4284 6.4284 6.8377 6.8377 7.2901 7.2901 7.4202 7.4202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 17870 PWs) bands (ev): -16.9867 -16.9867 -16.9750 -16.9750 -10.2057 -10.2057 -6.0178 -6.0178 -5.8628 -5.8628 -5.1548 -5.1548 -4.7671 -4.7671 -4.5047 -4.5047 -4.4491 -4.4491 -3.9498 -3.9498 -3.6371 -3.6371 -3.4439 -3.4439 -2.5933 -2.5933 -2.2053 -2.2053 -2.1680 -2.1680 0.2108 0.2108 0.2787 0.2787 0.2847 0.2847 1.5785 1.5785 1.7575 1.7575 1.8144 1.8144 6.2195 6.2195 6.9530 6.9530 7.2784 7.2784 7.4258 7.4258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3828 ev ! total energy = -124.01771110 Ry Harris-Foulkes estimate = -124.01771110 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -44.09119280 Ry hartree contribution = 35.76941961 Ry xc contribution = -35.04933417 Ry ewald contribution = -80.64660374 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsxBHx3.save init_run : 3.38s CPU 3.53s WALL ( 1 calls) electrons : 66.50s CPU 67.25s WALL ( 1 calls) Called by init_run: wfcinit : 2.88s CPU 2.94s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 56.96s CPU 57.53s WALL ( 9 calls) sum_band : 7.60s CPU 7.71s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 1.85s CPU 1.86s WALL ( 10 calls) mix_rho : 0.06s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.24s WALL ( 361 calls) cegterg : 53.73s CPU 54.23s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.19s WALL ( 171 calls) addusdens : 0.05s CPU 0.06s WALL ( 9 calls) Called by *egterg: h_psi : 44.80s CPU 45.17s WALL ( 778 calls) s_psi : 0.84s CPU 0.93s WALL ( 778 calls) g_psi : 0.06s CPU 0.05s WALL ( 588 calls) cdiaghg : 6.94s CPU 6.91s WALL ( 759 calls) cegterg:over : 1.48s CPU 1.39s WALL ( 588 calls) cegterg:upda : 0.98s CPU 1.14s WALL ( 588 calls) cegterg:last : 0.34s CPU 0.35s WALL ( 177 calls) cdiaghg:chol : 0.37s CPU 0.33s WALL ( 759 calls) cdiaghg:inve : 0.10s CPU 0.14s WALL ( 759 calls) cdiaghg:para : 0.39s CPU 0.39s WALL ( 1518 calls) Called by h_psi: h_psi:vloc : 41.06s CPU 41.46s WALL ( 778 calls) h_psi:vnl : 3.67s CPU 3.63s WALL ( 778 calls) add_vuspsi : 1.93s CPU 1.96s WALL ( 778 calls) General routines calbec : 2.29s CPU 2.17s WALL ( 949 calls) fft : 0.22s CPU 0.23s WALL ( 294 calls) ffts : 0.07s CPU 0.06s WALL ( 76 calls) fftw : 45.53s CPU 46.03s WALL ( 123928 calls) interpolate : 0.13s CPU 0.13s WALL ( 76 calls) Parallel routines fft_scatter : 20.45s CPU 20.31s WALL ( 124298 calls) PWSCF : 1m13.49s CPU 1m16.22s WALL This run was terminated on: 21:18:22 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=