Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:55:24 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 104 38 10 9186 2062 298 Max 105 39 11 9191 2111 306 Sum 7499 2783 769 661545 150105 21739 bravais-lattice index = 14 lattice parameter (alat) = 11.2172 a.u. unit-cell volume = 1523.5890 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 11.217224 celldm(2)= 0.858657 celldm(3)= 1.321636 celldm(4)= 0.308519 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.858657 0.000000 ) a(3) = ( 0.000000 0.407750 1.257164 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.164610 -0.377731 ) b(3) = ( 0.000000 0.000000 0.795441 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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) Be 4.00 9.01220 Be( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2651470), wk = 0.0333333 k( 3) = ( 0.0000000 0.2329220 -0.0755461), wk = 0.0333333 k( 4) = ( 0.0000000 0.2329220 0.1896009), wk = 0.0333333 k( 5) = ( 0.0000000 0.2329220 -0.3406931), wk = 0.0333333 k( 6) = ( 0.0000000 0.4658439 -0.1510923), wk = 0.0333333 k( 7) = ( 0.0000000 0.4658439 0.1140547), wk = 0.0333333 k( 8) = ( 0.0000000 0.4658439 -0.4162392), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2651470), wk = 0.0666667 k( 11) = ( 0.2500000 0.2329220 -0.0755461), wk = 0.0666667 k( 12) = ( 0.2500000 0.2329220 0.1896009), wk = 0.0666667 k( 13) = ( 0.2500000 0.2329220 -0.3406931), wk = 0.0666667 k( 14) = ( 0.2500000 0.4658439 -0.1510923), wk = 0.0666667 k( 15) = ( 0.2500000 0.4658439 0.1140547), wk = 0.0666667 k( 16) = ( 0.2500000 0.4658439 -0.4162392), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2651470), wk = 0.0333333 k( 19) = ( -0.5000000 0.2329220 -0.0755461), wk = 0.0333333 k( 20) = ( -0.5000000 0.2329220 0.1896009), wk = 0.0333333 k( 21) = ( -0.5000000 0.2329220 -0.3406931), wk = 0.0333333 k( 22) = ( -0.5000000 0.4658439 -0.1510923), wk = 0.0333333 k( 23) = ( -0.5000000 0.4658439 0.1140547), wk = 0.0333333 k( 24) = ( -0.5000000 0.4658439 -0.4162392), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 661545 G-vectors FFT dimensions: ( 108, 96, 144) Smooth grid: 150105 G-vectors FFT dimensions: ( 72, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 540, 40) NL pseudopotentials 0.68 Mb ( 270, 164) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.07 Mb ( 9190) G-vector shells 0.07 Mb ( 9124) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 540, 160) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.20 Mb ( 164, 2, 40) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 31.92326, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 125.2 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 12.7 secs total energy = -144.62003115 Ry Harris-Foulkes estimate = -145.23170560 Ry estimated scf accuracy < 1.05714058 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 2.0 total cpu time spent up to now is 18.8 secs total energy = -144.82525521 Ry Harris-Foulkes estimate = -144.83825494 Ry estimated scf accuracy < 0.02926400 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-05, avg # of iterations = 6.1 total cpu time spent up to now is 28.4 secs total energy = -144.83861786 Ry Harris-Foulkes estimate = -144.83932913 Ry estimated scf accuracy < 0.00287148 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-06, avg # of iterations = 5.4 total cpu time spent up to now is 36.3 secs total energy = -144.83927672 Ry Harris-Foulkes estimate = -144.83919642 Ry estimated scf accuracy < 0.00021681 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 4.7 total cpu time spent up to now is 44.5 secs total energy = -144.83933880 Ry Harris-Foulkes estimate = -144.83935516 Ry estimated scf accuracy < 0.00004164 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 2.1 total cpu time spent up to now is 51.5 secs total energy = -144.83934893 Ry Harris-Foulkes estimate = -144.83935019 Ry estimated scf accuracy < 0.00000510 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 3.5 total cpu time spent up to now is 58.9 secs total energy = -144.83935052 Ry Harris-Foulkes estimate = -144.83935050 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-10, avg # of iterations = 3.9 total cpu time spent up to now is 67.4 secs total energy = -144.83935066 Ry Harris-Foulkes estimate = -144.83935066 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 75.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18749 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7157 -18.7157 -18.6920 -18.6920 -7.5428 -7.5428 -7.4197 -7.4197 -6.2192 -6.2192 -6.0312 -6.0312 -5.9763 -5.9763 -5.9316 -5.9316 -3.2721 -3.2721 -2.9018 -2.9018 -0.6296 -0.6296 -0.5854 -0.5854 -0.5541 -0.5541 -0.3943 -0.3943 4.0762 4.0762 4.5968 4.5968 5.1700 5.1700 5.3827 5.3827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2651 ( 18724 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7100 -18.7100 -18.6977 -18.6977 -7.5167 -7.5167 -7.4508 -7.4508 -6.1711 -6.1711 -6.0493 -6.0493 -6.0225 -6.0225 -5.9559 -5.9559 -3.0642 -3.0642 -2.8577 -2.8577 -0.7624 -0.7624 -0.7487 -0.7487 -0.5833 -0.5833 -0.4253 -0.4253 3.8690 3.8690 4.6610 4.6610 5.2664 5.2664 5.6189 5.6190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2329-0.0755 ( 18738 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7106 -18.7106 -18.6913 -18.6913 -7.5444 -7.5444 -7.4480 -7.4480 -6.1939 -6.1939 -6.0966 -6.0966 -6.0190 -6.0190 -5.9661 -5.9661 -3.0857 -3.0857 -2.7906 -2.7906 -0.7139 -0.7139 -0.6509 -0.6509 -0.6199 -0.6199 -0.5265 -0.5265 3.6684 3.6684 4.7010 4.7010 5.3814 5.3814 5.4011 5.4011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2329 0.1896 ( 18732 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7098 -18.7098 -18.6921 -18.6921 -7.5389 -7.5389 -7.4601 -7.4601 -6.1987 -6.1987 -6.1068 -6.1068 -6.0251 -6.0251 -5.9595 -5.9595 -2.9505 -2.9505 -2.7115 -2.7115 -0.8281 -0.8281 -0.7810 -0.7810 -0.7131 -0.7131 -0.5210 -0.5210 3.4856 3.4856 4.5033 4.5033 5.3073 5.3073 5.6509 5.6509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2329-0.3407 ( 18710 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7022 -18.7022 -18.6997 -18.6997 -7.5110 -7.5110 -7.4865 -7.4865 -6.1437 -6.1437 -6.1112 -6.1112 -6.0545 -6.0545 -5.9993 -5.9993 -2.8623 -2.8623 -2.7495 -2.7495 -0.8531 -0.8531 -0.7899 -0.7899 -0.6867 -0.6867 -0.5562 -0.5562 3.7789 3.7789 4.1696 4.1696 5.6331 5.6331 5.8709 5.8712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4658-0.1511 ( 18758 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7004 -18.7004 -18.6922 -18.6922 -7.5443 -7.5443 -7.5033 -7.5033 -6.2072 -6.2072 -6.1663 -6.1663 -6.0659 -6.0659 -5.9892 -5.9892 -2.7669 -2.7669 -2.6157 -2.6157 -0.8562 -0.8562 -0.7936 -0.7936 -0.7399 -0.7399 -0.7279 -0.7279 3.5350 3.5350 4.0030 4.0030 5.2703 5.2703 5.9513 5.9513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4658 0.1141 ( 18777 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7044 -18.7044 -18.6881 -18.6881 -7.5554 -7.5554 -7.5006 -7.5006 -6.2266 -6.2266 -6.1904 -6.1904 -6.0602 -6.0602 -5.9473 -5.9473 -2.6702 -2.6702 -2.4983 -2.4983 -0.9935 -0.9935 -0.9016 -0.9016 -0.8623 -0.8623 -0.6953 -0.6953 2.9492 2.9492 4.3701 4.3701 5.9658 5.9659 6.0436 6.0436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4658-0.4162 ( 18745 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7006 -18.7006 -18.6919 -18.6919 -7.5366 -7.5366 -7.5182 -7.5182 -6.2083 -6.2083 -6.1979 -6.1979 -6.0449 -6.0449 -5.9841 -5.9841 -2.6135 -2.6135 -2.5198 -2.5198 -1.0095 -1.0095 -0.8849 -0.8849 -0.8767 -0.8767 -0.7141 -0.7141 3.1263 3.1263 4.1899 4.1899 5.5879 5.5879 6.1633 6.1633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 18782 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7116 -18.7116 -18.6949 -18.6949 -7.5350 -7.5350 -7.4484 -7.4484 -6.2134 -6.2134 -6.0561 -6.0561 -6.0232 -6.0232 -5.9531 -5.9531 -3.0337 -3.0337 -2.7528 -2.7528 -0.8411 -0.8411 -0.7142 -0.7142 -0.5716 -0.5716 -0.5186 -0.5186 4.0840 4.0840 4.6168 4.6168 5.0968 5.0968 5.4740 5.4740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2651 ( 18758 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7076 -18.7076 -18.6988 -18.6988 -7.5212 -7.5212 -7.4744 -7.4744 -6.1998 -6.1998 -6.1296 -6.1296 -5.9878 -5.9878 -5.9369 -5.9369 -2.8538 -2.8538 -2.6940 -2.6940 -0.8902 -0.8902 -0.8159 -0.8159 -0.7304 -0.7304 -0.5872 -0.5872 4.0237 4.0237 4.4876 4.4876 5.3335 5.3335 5.6557 5.6557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2329-0.0755 ( 18749 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7072 -18.7072 -18.6935 -18.6935 -7.5386 -7.5386 -7.4704 -7.4704 -6.1901 -6.1901 -6.0968 -6.0968 -6.0644 -6.0644 -5.9879 -5.9879 -2.9444 -2.9444 -2.7278 -2.7278 -0.8427 -0.8427 -0.7298 -0.7298 -0.5920 -0.5920 -0.5353 -0.5353 3.8058 3.8058 4.3928 4.3928 5.4983 5.4984 5.6941 5.6941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2329 0.1896 ( 18756 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7066 -18.7066 -18.6941 -18.6941 -7.5361 -7.5361 -7.4798 -7.4798 -6.2059 -6.2059 -6.1205 -6.1205 -6.0455 -6.0455 -5.9777 -5.9777 -2.8116 -2.8116 -2.6381 -2.6381 -0.8989 -0.8989 -0.8157 -0.8157 -0.7620 -0.7620 -0.5770 -0.5770 3.6559 3.6559 4.3332 4.3332 5.5420 5.5421 6.0090 6.0090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2329-0.3407 ( 18748 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7012 -18.7012 -18.6994 -18.6994 -7.5195 -7.5195 -7.5004 -7.5004 -6.1931 -6.1931 -6.1534 -6.1534 -6.0203 -6.0203 -5.9809 -5.9809 -2.7559 -2.7559 -2.6674 -2.6674 -0.9511 -0.9511 -0.7808 -0.7808 -0.7678 -0.7678 -0.5867 -0.5867 3.9421 3.9421 4.2126 4.2126 5.3102 5.3102 6.0166 6.0166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4658-0.1511 ( 18751 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.6986 -18.6986 -18.6928 -18.6928 -7.5434 -7.5434 -7.5137 -7.5137 -6.2125 -6.2125 -6.1613 -6.1613 -6.0829 -6.0829 -6.0032 -6.0032 -2.8226 -2.8226 -2.7165 -2.7165 -0.8027 -0.8027 -0.7147 -0.7147 -0.6474 -0.6474 -0.5957 -0.5957 3.7834 3.7834 4.1895 4.1895 4.7604 4.7604 5.4506 5.4506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4658 0.1141 ( 18760 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7014 -18.7014 -18.6899 -18.6899 -7.5504 -7.5504 -7.5104 -7.5104 -6.2232 -6.2232 -6.1627 -6.1627 -6.0914 -6.0914 -5.9940 -5.9940 -2.7154 -2.7154 -2.6039 -2.6039 -0.9388 -0.9388 -0.8329 -0.8329 -0.7232 -0.7232 -0.6065 -0.6065 3.2380 3.2380 4.1927 4.1927 5.7195 5.7195 6.1110 6.1111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4658-0.4162 ( 18761 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.6987 -18.6987 -18.6925 -18.6925 -7.5394 -7.5394 -7.5233 -7.5233 -6.2302 -6.2302 -6.1752 -6.1752 -6.0619 -6.0619 -6.0033 -6.0033 -2.6857 -2.6857 -2.6176 -2.6176 -0.9540 -0.9540 -0.8204 -0.8204 -0.7351 -0.7351 -0.6127 -0.6127 3.4168 3.4168 4.2058 4.2058 5.2182 5.2182 5.6827 5.6827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 18776 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7026 -18.7026 -18.7026 -18.7026 -7.5026 -7.5026 -7.5026 -7.5026 -6.1664 -6.1664 -6.1664 -6.1664 -5.9961 -5.9961 -5.9961 -5.9961 -2.6695 -2.6695 -2.6695 -2.6695 -1.0299 -1.0299 -1.0299 -1.0299 -0.5606 -0.5606 -0.5606 -0.5606 4.1927 4.1927 4.1927 4.1927 5.9255 5.9255 5.9255 5.9256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2651 ( 18756 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.7026 -18.7026 -18.7026 -18.7026 -7.5123 -7.5123 -7.5122 -7.5122 -6.2045 -6.2045 -6.2034 -6.2034 -5.9486 -5.9486 -5.9475 -5.9475 -2.5478 -2.5478 -2.5473 -2.5473 -1.0998 -1.0998 -1.0996 -1.0996 -0.6981 -0.6981 -0.6965 -0.6965 4.1881 4.1881 4.1926 4.1926 6.1104 6.1104 6.1123 6.1123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2329-0.0755 ( 18782 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.6997 -18.6997 -18.6997 -18.6997 -7.5160 -7.5160 -7.5105 -7.5105 -6.1659 -6.1659 -6.1552 -6.1552 -6.0385 -6.0385 -6.0380 -6.0380 -2.7356 -2.7356 -2.7341 -2.7341 -0.8817 -0.8817 -0.8641 -0.8641 -0.5759 -0.5759 -0.5665 -0.5665 4.0701 4.0701 4.0727 4.0727 5.8271 5.8271 5.8286 5.8287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2329 0.1896 ( 18764 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.6997 -18.6997 -18.6997 -18.6997 -7.5200 -7.5200 -7.5136 -7.5136 -6.1978 -6.1978 -6.1680 -6.1680 -6.0290 -6.0290 -6.0091 -6.0091 -2.6180 -2.6180 -2.6177 -2.6177 -0.9377 -0.9377 -0.9237 -0.9237 -0.7055 -0.7055 -0.6987 -0.6987 3.9946 3.9946 3.9977 3.9977 6.1232 6.1232 6.1233 6.1233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2329-0.3407 ( 18772 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.6997 -18.6997 -18.6997 -18.6997 -7.5252 -7.5252 -7.5179 -7.5179 -6.2270 -6.2270 -6.1873 -6.1873 -5.9994 -5.9994 -5.9693 -5.9693 -2.6179 -2.6179 -2.6159 -2.6159 -0.9640 -0.9640 -0.9613 -0.9613 -0.6835 -0.6835 -0.6774 -0.6774 4.1657 4.1657 4.1665 4.1665 5.4567 5.4567 5.4629 5.4629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4658-0.1511 ( 18740 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.6951 -18.6951 -18.6951 -18.6951 -7.5355 -7.5355 -7.5320 -7.5320 -6.2007 -6.2007 -6.1916 -6.1916 -6.0493 -6.0493 -6.0464 -6.0464 -2.8461 -2.8461 -2.8453 -2.8453 -0.6705 -0.6705 -0.6552 -0.6552 -0.5460 -0.5460 -0.5358 -0.5358 4.1984 4.1984 4.2028 4.2028 4.8918 4.8918 4.8947 4.8947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4658 0.1141 ( 18790 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.6951 -18.6951 -18.6951 -18.6951 -7.5348 -7.5348 -7.5318 -7.5318 -6.1842 -6.1842 -6.1761 -6.1761 -6.0844 -6.0844 -6.0701 -6.0701 -2.7344 -2.7344 -2.7328 -2.7328 -0.8008 -0.8008 -0.7859 -0.7859 -0.5884 -0.5884 -0.5786 -0.5786 3.8262 3.8262 3.8291 3.8291 5.7905 5.7905 5.7932 5.7932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4658-0.4162 ( 18778 PWs) bands (ev): -97.0444 -97.0444 -97.0444 -97.0444 -18.6950 -18.6950 -18.6950 -18.6950 -7.5387 -7.5387 -7.5330 -7.5330 -6.2346 -6.2346 -6.1715 -6.1715 -6.0770 -6.0770 -6.0195 -6.0195 -2.7350 -2.7350 -2.7323 -2.7323 -0.8130 -0.8130 -0.8020 -0.8020 -0.5832 -0.5832 -0.5669 -0.5669 3.9990 3.9990 4.0020 4.0020 5.1775 5.1775 5.1828 5.1828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3501 ev ! total energy = -144.83935067 Ry Harris-Foulkes estimate = -144.83935067 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -75.67076806 Ry hartree contribution = 35.48383979 Ry xc contribution = -28.21979635 Ry ewald contribution = -76.43262605 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsBeH3.save init_run : 3.59s CPU 3.73s WALL ( 1 calls) electrons : 70.10s CPU 70.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.33s CPU 2.36s WALL ( 1 calls) potinit : 0.23s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 60.10s CPU 60.70s WALL ( 9 calls) sum_band : 7.53s CPU 7.60s WALL ( 9 calls) v_of_rho : 0.26s CPU 0.25s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.23s CPU 0.23s WALL ( 10 calls) newd : 2.04s CPU 2.06s WALL ( 10 calls) mix_rho : 0.16s CPU 0.16s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.25s WALL ( 456 calls) cegterg : 56.22s CPU 56.72s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.13s WALL ( 216 calls) addusdens : 0.28s CPU 0.29s WALL ( 9 calls) Called by *egterg: h_psi : 42.48s CPU 42.86s WALL ( 1084 calls) s_psi : 0.68s CPU 0.66s WALL ( 1084 calls) g_psi : 0.06s CPU 0.06s WALL ( 844 calls) cdiaghg : 11.19s CPU 10.94s WALL ( 1060 calls) cegterg:over : 1.54s CPU 1.56s WALL ( 844 calls) cegterg:upda : 1.10s CPU 1.31s WALL ( 844 calls) cegterg:last : 0.25s CPU 0.31s WALL ( 216 calls) cdiaghg:chol : 0.40s CPU 0.44s WALL ( 1060 calls) cdiaghg:inve : 0.10s CPU 0.10s WALL ( 1060 calls) cdiaghg:para : 0.73s CPU 0.75s WALL ( 2120 calls) Called by h_psi: h_psi:vloc : 39.10s CPU 39.62s WALL ( 1084 calls) h_psi:vnl : 3.30s CPU 3.17s WALL ( 1084 calls) add_vuspsi : 1.68s CPU 1.69s WALL ( 1084 calls) General routines calbec : 2.08s CPU 1.92s WALL ( 1300 calls) fft : 0.58s CPU 0.60s WALL ( 293 calls) ffts : 0.07s CPU 0.07s WALL ( 76 calls) fftw : 42.64s CPU 43.19s WALL ( 123060 calls) interpolate : 0.23s CPU 0.22s WALL ( 76 calls) Parallel routines fft_scatter : 26.88s CPU 26.90s WALL ( 123429 calls) PWSCF : 1m18.37s CPU 1m20.97s WALL This run was terminated on: 22:56:45 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=