Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:54 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 36 processors 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rb.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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 38 10 3009 1648 242 Max 58 39 11 3016 1663 247 Sum 2061 1369 385 108443 59513 8787 bravais-lattice index = 14 lattice parameter (alat) = 9.7170 a.u. unit-cell volume = 1415.2832 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 9.716971 celldm(2)= 1.000000 celldm(3)= 1.542590 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.542590 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.648260 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 1.00) Rb 9.00 85.46780 Rb( 1.00) 16 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 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 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2160867), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2160867), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2160867), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2160867), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2160867), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2160867), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 108443 G-vectors FFT dimensions: ( 54, 54, 80) Smooth grid: 59513 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 420, 58) NL pseudopotentials 0.53 Mb ( 210, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3011) G-vector shells 0.01 Mb ( 1534) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 420, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.94414, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 60.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 6.7 secs total energy = -309.53512475 Ry Harris-Foulkes estimate = -309.89125924 Ry estimated scf accuracy < 0.51896938 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 5.6 total cpu time spent up to now is 9.5 secs total energy = -309.70708375 Ry Harris-Foulkes estimate = -309.94191383 Ry estimated scf accuracy < 0.47572885 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.5 secs total energy = -309.80491409 Ry Harris-Foulkes estimate = -309.81721400 Ry estimated scf accuracy < 0.03044211 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-05, avg # of iterations = 7.7 total cpu time spent up to now is 14.7 secs total energy = -309.81585870 Ry Harris-Foulkes estimate = -309.81624673 Ry estimated scf accuracy < 0.00425602 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 8.87E-06, avg # of iterations = 7.2 total cpu time spent up to now is 17.4 secs total energy = -309.81576696 Ry Harris-Foulkes estimate = -309.81637488 Ry estimated scf accuracy < 0.00166565 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-06, avg # of iterations = 5.8 total cpu time spent up to now is 19.7 secs total energy = -309.81582836 Ry Harris-Foulkes estimate = -309.81593477 Ry estimated scf accuracy < 0.00022782 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-07, avg # of iterations = 6.0 total cpu time spent up to now is 22.5 secs total energy = -309.81592174 Ry Harris-Foulkes estimate = -309.81593255 Ry estimated scf accuracy < 0.00002508 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.8 total cpu time spent up to now is 24.7 secs total energy = -309.81592667 Ry Harris-Foulkes estimate = -309.81592679 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 5.6 total cpu time spent up to now is 27.6 secs total energy = -309.81592732 Ry Harris-Foulkes estimate = -309.81592737 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 2.8 total cpu time spent up to now is 29.5 secs total energy = -309.81592731 Ry Harris-Foulkes estimate = -309.81592733 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-11, avg # of iterations = 4.9 total cpu time spent up to now is 32.1 secs total energy = -309.81592733 Ry Harris-Foulkes estimate = -309.81592734 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 2.3 total cpu time spent up to now is 33.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7453 PWs) bands (ev): -35.4329 -35.4329 -35.4074 -35.4074 -22.5701 -22.5701 -22.5357 -22.5357 -16.7550 -16.7550 -16.6890 -16.6890 -16.3948 -16.3948 -16.3663 -16.3663 -16.3332 -16.3332 -16.2454 -16.2454 -7.3377 -7.3377 -7.2076 -7.2076 -6.4904 -6.4904 -6.4661 -6.4661 -6.3617 -6.3617 -6.2933 -6.2933 -4.1400 -4.1400 -3.7339 -3.7339 3.2778 3.2778 3.9839 3.9839 4.2472 4.2472 4.2908 4.2908 4.3455 4.3455 4.4146 4.4146 5.8639 5.8639 6.8633 6.8633 7.0939 7.0939 7.4356 7.4356 8.8342 8.8342 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 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 0.2161 ( 7488 PWs) bands (ev): -35.4329 -35.4329 -35.4074 -35.4074 -22.5702 -22.5702 -22.5356 -22.5356 -16.7550 -16.7550 -16.6890 -16.6890 -16.3948 -16.3948 -16.3663 -16.3663 -16.3332 -16.3332 -16.2454 -16.2454 -7.3372 -7.3372 -7.2132 -7.2132 -6.4910 -6.4910 -6.4645 -6.4645 -6.3784 -6.3784 -6.2928 -6.2928 -4.0487 -4.0487 -3.7720 -3.7720 3.2211 3.2211 3.5441 3.5441 4.2307 4.2307 4.2872 4.2872 4.3461 4.3461 4.4192 4.4192 6.5587 6.5587 7.1096 7.1096 7.1662 7.1662 7.8189 7.8189 8.0911 8.0911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 7453 PWs) bands (ev): -35.4304 -35.4304 -35.4098 -35.4098 -22.5664 -22.5664 -22.5386 -22.5386 -16.7478 -16.7478 -16.6938 -16.6938 -16.3824 -16.3824 -16.3653 -16.3653 -16.3391 -16.3391 -16.2614 -16.2614 -7.3323 -7.3323 -7.2277 -7.2277 -6.4960 -6.4960 -6.4639 -6.4639 -6.3577 -6.3577 -6.3126 -6.3126 -4.0541 -4.0541 -3.7281 -3.7281 3.4236 3.4236 3.7905 3.7905 3.8798 3.8798 4.2323 4.2323 4.3126 4.3126 4.3681 4.3681 6.6761 6.6761 7.1985 7.1985 7.2230 7.2230 7.3672 7.3672 8.5249 8.5253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2161 ( 7458 PWs) bands (ev): -35.4304 -35.4304 -35.4098 -35.4098 -22.5665 -22.5665 -22.5385 -22.5385 -16.7477 -16.7477 -16.6938 -16.6938 -16.3823 -16.3823 -16.3653 -16.3653 -16.3391 -16.3391 -16.2614 -16.2614 -7.3326 -7.3326 -7.2320 -7.2320 -6.4997 -6.4997 -6.4644 -6.4644 -6.3670 -6.3670 -6.3102 -6.3102 -3.9805 -3.9805 -3.7539 -3.7539 3.2632 3.2632 3.4270 3.4270 4.1197 4.1197 4.1856 4.1856 4.3103 4.3103 4.3519 4.3519 7.0594 7.0594 7.2070 7.2070 7.4408 7.4408 7.8206 7.8206 8.0420 8.0421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 7471 PWs) bands (ev): -35.4240 -35.4240 -35.4161 -35.4161 -22.5572 -22.5572 -22.5466 -22.5466 -16.7293 -16.7293 -16.7084 -16.7084 -16.3618 -16.3618 -16.3529 -16.3529 -16.3460 -16.3460 -16.3014 -16.3014 -7.3121 -7.3121 -7.2725 -7.2725 -6.4944 -6.4944 -6.4740 -6.4740 -6.3519 -6.3519 -6.3367 -6.3367 -3.8780 -3.8780 -3.7547 -3.7547 3.2696 3.2696 3.3592 3.3592 4.0513 4.0513 4.2370 4.2370 4.2990 4.2990 4.4114 4.4114 7.2064 7.2064 7.5073 7.5073 7.5782 7.5782 7.7639 7.7639 8.0128 8.0128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2161 ( 7464 PWs) bands (ev): -35.4240 -35.4240 -35.4161 -35.4161 -22.5573 -22.5573 -22.5466 -22.5466 -16.7293 -16.7293 -16.7084 -16.7084 -16.3617 -16.3617 -16.3529 -16.3529 -16.3461 -16.3461 -16.3014 -16.3014 -7.3135 -7.3135 -7.2748 -7.2748 -6.4993 -6.4993 -6.4778 -6.4778 -6.3516 -6.3516 -6.3346 -6.3346 -3.8403 -3.8403 -3.7520 -3.7520 3.1097 3.1097 3.1404 3.1404 4.1861 4.1861 4.2358 4.2358 4.3192 4.3192 4.3880 4.3880 7.3424 7.3424 7.5120 7.5120 7.5407 7.5408 7.9622 7.9623 8.1500 8.1502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 7451 PWs) bands (ev): -35.4284 -35.4284 -35.4117 -35.4117 -22.5634 -22.5634 -22.5409 -22.5409 -16.7442 -16.7442 -16.6996 -16.6996 -16.3871 -16.3871 -16.3512 -16.3512 -16.3474 -16.3474 -16.2655 -16.2655 -7.3278 -7.3278 -7.2440 -7.2440 -6.5116 -6.5116 -6.4460 -6.4460 -6.3762 -6.3762 -6.3115 -6.3115 -3.9856 -3.9856 -3.7215 -3.7215 3.3795 3.3795 3.7638 3.7638 3.8606 3.8606 4.0091 4.0091 4.2618 4.2618 4.4665 4.4665 6.8219 6.8219 7.2127 7.2127 7.4601 7.4601 7.5165 7.5165 8.4095 8.4097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2161 ( 7468 PWs) bands (ev): -35.4284 -35.4284 -35.4117 -35.4117 -22.5635 -22.5635 -22.5408 -22.5408 -16.7442 -16.7442 -16.6996 -16.6996 -16.3872 -16.3872 -16.3512 -16.3512 -16.3475 -16.3475 -16.2655 -16.2655 -7.3283 -7.3283 -7.2472 -7.2472 -6.5153 -6.5153 -6.4487 -6.4487 -6.3787 -6.3787 -6.3119 -6.3119 -3.9240 -3.9240 -3.7399 -3.7399 3.2096 3.2096 3.5373 3.5373 3.7583 3.7583 4.1530 4.1530 4.3108 4.3108 4.4340 4.4340 7.0701 7.0701 7.5451 7.5451 7.6537 7.6538 7.7394 7.7394 8.0692 8.0692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 7458 PWs) bands (ev): -35.4232 -35.4232 -35.4168 -35.4168 -22.5559 -22.5559 -22.5473 -22.5473 -16.7326 -16.7326 -16.7148 -16.7148 -16.3858 -16.3858 -16.3720 -16.3720 -16.3149 -16.3149 -16.2835 -16.2835 -7.3121 -7.3121 -7.2799 -7.2799 -6.5231 -6.5231 -6.4282 -6.4282 -6.4023 -6.4023 -6.3141 -6.3141 -3.8425 -3.8425 -3.7414 -3.7414 3.1901 3.1901 3.3297 3.3297 4.1104 4.1104 4.2008 4.2008 4.2483 4.2483 4.4617 4.4617 6.8404 6.8404 6.9680 6.9680 7.6488 7.6488 7.8974 7.8974 8.2324 8.2325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2161 ( 7463 PWs) bands (ev): -35.4232 -35.4232 -35.4168 -35.4168 -22.5559 -22.5559 -22.5472 -22.5472 -16.7326 -16.7326 -16.7148 -16.7148 -16.3859 -16.3859 -16.3720 -16.3720 -16.3149 -16.3149 -16.2835 -16.2835 -7.3129 -7.3129 -7.2814 -7.2814 -6.5261 -6.5261 -6.4331 -6.4331 -6.4006 -6.4006 -6.3142 -6.3142 -3.8092 -3.8092 -3.7383 -3.7383 3.0569 3.0569 3.2005 3.2005 3.9699 3.9699 4.2228 4.2228 4.3186 4.3186 4.4478 4.4478 7.1127 7.1127 7.3429 7.3429 7.7495 7.7495 7.8477 7.8477 8.2384 8.2386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 7437 PWs) bands (ev): -35.4211 -35.4211 -35.4187 -35.4187 -22.5526 -22.5526 -22.5493 -22.5493 -16.7353 -16.7353 -16.7279 -16.7279 -16.3992 -16.3992 -16.3938 -16.3938 -16.2828 -16.2828 -16.2708 -16.2708 -7.3092 -7.3092 -7.2961 -7.2961 -6.5244 -6.5244 -6.4604 -6.4604 -6.3786 -6.3786 -6.3200 -6.3200 -3.7714 -3.7714 -3.7318 -3.7318 3.0650 3.0650 3.1406 3.1406 4.1515 4.1515 4.2292 4.2292 4.4348 4.4348 4.5175 4.5175 6.5226 6.5226 6.6495 6.6495 7.4837 7.4837 7.5718 7.5718 8.4555 8.4556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2161 ( 7437 PWs) bands (ev): -35.4211 -35.4211 -35.4187 -35.4187 -22.5526 -22.5526 -22.5493 -22.5493 -16.7353 -16.7353 -16.7279 -16.7279 -16.3992 -16.3992 -16.3938 -16.3938 -16.2827 -16.2827 -16.2708 -16.2708 -7.3093 -7.3093 -7.2964 -7.2964 -6.5256 -6.5256 -6.4595 -6.4595 -6.3825 -6.3825 -6.3215 -6.3215 -3.7505 -3.7505 -3.7237 -3.7237 2.9873 2.9873 3.0990 3.0990 4.0034 4.0034 4.2585 4.2585 4.2934 4.2934 4.4151 4.4151 6.9513 6.9513 7.1087 7.1087 7.7219 7.7219 7.7473 7.7473 8.3964 8.3965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3988 ev ! total energy = -309.81592733 Ry Harris-Foulkes estimate = -309.81592733 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.07602379 Ry hartree contribution = 69.58747429 Ry xc contribution = -86.09942546 Ry ewald contribution = -177.22795237 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file RbCaAs.save init_run : 1.07s CPU 1.16s WALL ( 1 calls) electrons : 29.57s CPU 30.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.70s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 23.80s CPU 24.21s WALL ( 12 calls) sum_band : 4.32s CPU 4.34s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 1.39s CPU 1.41s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.10s WALL ( 300 calls) cegterg : 22.55s CPU 22.87s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.65s WALL ( 144 calls) addusdens : 1.10s CPU 1.10s WALL ( 12 calls) Called by *egterg: h_psi : 13.20s CPU 13.32s WALL ( 900 calls) s_psi : 0.84s CPU 0.88s WALL ( 900 calls) g_psi : 0.02s CPU 0.04s WALL ( 744 calls) cdiaghg : 6.39s CPU 6.47s WALL ( 888 calls) cegterg:over : 0.87s CPU 0.90s WALL ( 744 calls) cegterg:upda : 0.96s CPU 0.98s WALL ( 744 calls) cegterg:last : 0.20s CPU 0.22s WALL ( 144 calls) cdiaghg:chol : 0.36s CPU 0.38s WALL ( 888 calls) cdiaghg:inve : 0.26s CPU 0.25s WALL ( 888 calls) cdiaghg:para : 0.45s CPU 0.41s WALL ( 1776 calls) Called by h_psi: h_psi:vloc : 11.16s CPU 11.27s WALL ( 900 calls) h_psi:vnl : 1.97s CPU 1.99s WALL ( 900 calls) add_vuspsi : 1.00s CPU 1.00s WALL ( 900 calls) General routines calbec : 1.26s CPU 1.30s WALL ( 1044 calls) fft : 0.12s CPU 0.15s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 12.30s CPU 12.32s WALL ( 111408 calls) interpolate : 0.06s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 4.35s CPU 4.48s WALL ( 111895 calls) PWSCF : 33.58s CPU 35.48s WALL This run was terminated on: 19:35:29 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=