Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:39:39 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 53 14 2207 2207 315 Max 54 54 15 2213 2213 321 Sum 3865 3865 1069 159181 159181 22899 bravais-lattice index = 14 lattice parameter (alat) = 13.2582 a.u. unit-cell volume = 1647.9126 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.258154 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 159181 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 562, 86) NL pseudopotentials 1.31 Mb ( 281, 306) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2208) G-vector shells 0.01 Mb ( 772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 562, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.80 Mb ( 306, 2, 86) 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 71.84232, renormalised to 72.00000 Starting wfc are 80 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 5.1 secs per-process dynamical memory: 65.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 1.0 total cpu time spent up to now is 25.3 secs total energy = -442.30784203 Ry Harris-Foulkes estimate = -442.71457492 Ry estimated scf accuracy < 0.53427489 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 35.1 secs total energy = -440.14421751 Ry Harris-Foulkes estimate = -443.53266878 Ry estimated scf accuracy < 21.98448215 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 45.0 secs total energy = -442.59847082 Ry Harris-Foulkes estimate = -442.65399243 Ry estimated scf accuracy < 0.38160088 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 51.9 secs total energy = -442.59045191 Ry Harris-Foulkes estimate = -442.61077964 Ry estimated scf accuracy < 0.16266638 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 58.7 secs total energy = -442.58009473 Ry Harris-Foulkes estimate = -442.59365459 Ry estimated scf accuracy < 0.07549679 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 65.9 secs total energy = -442.57856623 Ry Harris-Foulkes estimate = -442.58314209 Ry estimated scf accuracy < 0.01670587 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 2.5 total cpu time spent up to now is 73.8 secs total energy = -442.58035922 Ry Harris-Foulkes estimate = -442.58041701 Ry estimated scf accuracy < 0.00019890 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 4.1 total cpu time spent up to now is 83.3 secs total energy = -442.58041186 Ry Harris-Foulkes estimate = -442.58042633 Ry estimated scf accuracy < 0.00003249 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.1 total cpu time spent up to now is 91.7 secs total energy = -442.58040439 Ry Harris-Foulkes estimate = -442.58042616 Ry estimated scf accuracy < 0.00006566 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 99.3 secs total energy = -442.58041541 Ry Harris-Foulkes estimate = -442.58041643 Ry estimated scf accuracy < 0.00000251 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 106.8 secs total energy = -442.58041574 Ry Harris-Foulkes estimate = -442.58041576 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-11, avg # of iterations = 3.0 total cpu time spent up to now is 117.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19891 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6732 -21.6732 -21.6662 -21.6662 -11.1894 -11.1894 -10.4782 -10.4782 -10.4712 -10.4712 -10.4712 -10.4712 -10.3742 -10.3742 -10.3742 -10.3742 -6.4485 -6.4485 -6.3840 -6.3840 -5.6041 -5.6041 -5.6041 -5.6041 -5.5194 -5.5194 -5.5194 -5.5194 -1.0180 -1.0180 0.0860 0.0860 0.0871 0.0871 0.0871 0.0871 0.2032 0.2032 0.2032 0.2032 0.2151 0.2151 0.3984 0.3984 0.3984 0.3984 1.7373 1.7373 1.7373 1.7373 1.7967 1.7967 2.2193 2.2193 2.3638 2.3638 2.3638 2.3638 2.5344 2.5344 2.6031 2.6031 2.6031 2.6031 4.8459 4.8459 4.8459 4.8459 4.8735 4.8735 7.2001 7.2001 7.2001 7.2001 8.4419 8.4419 9.7750 9.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 19888 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6720 -21.6720 -21.6671 -21.6671 -11.1478 -11.1478 -10.5473 -10.5473 -10.4642 -10.4642 -10.4603 -10.4603 -10.3919 -10.3919 -10.3907 -10.3907 -6.4176 -6.4176 -6.3738 -6.3738 -5.5779 -5.5779 -5.5522 -5.5522 -5.5169 -5.5169 -5.4971 -5.4971 -0.8265 -0.8265 0.0186 0.0186 0.0886 0.0886 0.1125 0.1125 0.1266 0.1266 0.1884 0.1884 0.2095 0.2095 0.5391 0.5391 0.5464 0.5464 1.5554 1.5554 1.5800 1.5800 1.8315 1.8315 1.8451 1.8451 2.2323 2.2323 2.3128 2.3128 2.3702 2.3702 2.4273 2.4273 2.4833 2.4833 4.8912 4.8912 4.9273 4.9273 4.9508 4.9508 7.0840 7.0840 7.0861 7.0861 9.0416 9.0416 9.9245 9.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 19896 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6694 -21.6694 -21.6694 -21.6694 -11.0939 -11.0939 -10.6324 -10.6324 -10.4374 -10.4374 -10.4369 -10.4369 -10.4250 -10.4250 -10.4196 -10.4196 -6.3784 -6.3784 -6.3729 -6.3729 -5.5388 -5.5388 -5.5272 -5.5272 -5.4870 -5.4870 -5.4865 -5.4865 -0.6183 -0.6183 -0.0743 -0.0743 0.0605 0.0605 0.0956 0.0956 0.1412 0.1412 0.2998 0.2998 0.3132 0.3132 0.6319 0.6319 0.6559 0.6559 1.2935 1.2935 1.3733 1.3733 1.3807 1.3807 1.9640 1.9640 2.1759 2.1759 2.1983 2.1983 2.2340 2.2340 2.2775 2.2775 2.3326 2.3326 4.9196 4.9196 4.9937 4.9937 5.0169 5.0169 6.9884 6.9884 6.9920 6.9920 9.9754 9.9754 10.0780 10.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 19888 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6720 -21.6720 -21.6671 -21.6671 -11.1478 -11.1478 -10.5473 -10.5473 -10.4642 -10.4642 -10.4603 -10.4603 -10.3919 -10.3919 -10.3907 -10.3907 -6.4176 -6.4176 -6.3738 -6.3738 -5.5779 -5.5779 -5.5522 -5.5522 -5.5169 -5.5169 -5.4971 -5.4971 -0.8265 -0.8265 0.0186 0.0186 0.0886 0.0886 0.1125 0.1125 0.1266 0.1266 0.1884 0.1884 0.2095 0.2095 0.5391 0.5391 0.5464 0.5464 1.5554 1.5554 1.5800 1.5800 1.8315 1.8315 1.8451 1.8451 2.2323 2.2323 2.3128 2.3128 2.3702 2.3702 2.4273 2.4273 2.4833 2.4833 4.8912 4.8912 4.9273 4.9273 4.9508 4.9508 7.0840 7.0840 7.0861 7.0861 9.0416 9.0416 9.9245 9.9247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 19979 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6718 -21.6718 -21.6672 -21.6672 -11.1359 -11.1359 -10.5117 -10.5117 -10.4892 -10.4892 -10.4858 -10.4858 -10.4246 -10.4246 -10.3697 -10.3697 -6.4081 -6.4081 -6.3692 -6.3692 -5.5603 -5.5603 -5.5471 -5.5471 -5.5077 -5.5077 -5.4949 -5.4949 -0.7645 -0.7645 -0.0617 -0.0617 -0.0452 -0.0452 0.1997 0.1997 0.2080 0.2080 0.2891 0.2891 0.3128 0.3128 0.3958 0.3958 0.5796 0.5796 1.5998 1.5998 1.6133 1.6133 1.6624 1.6624 1.8443 1.8443 2.1365 2.1365 2.2106 2.2106 2.2572 2.2572 2.3121 2.3121 2.5720 2.5720 4.8263 4.8263 5.0019 5.0019 5.0261 5.0261 6.8583 6.8583 7.1977 7.1977 9.2451 9.2451 9.9986 9.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 19916 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6702 -21.6702 -21.6686 -21.6686 -11.0831 -11.0831 -10.6044 -10.6044 -10.4805 -10.4805 -10.4703 -10.4703 -10.4386 -10.4386 -10.3830 -10.3830 -6.3740 -6.3740 -6.3623 -6.3623 -5.5240 -5.5240 -5.5062 -5.5062 -5.4954 -5.4954 -5.4810 -5.4810 -0.5238 -0.5238 -0.1566 -0.1566 -0.0394 -0.0394 0.1768 0.1768 0.2611 0.2611 0.3067 0.3067 0.3488 0.3488 0.5625 0.5625 0.6040 0.6040 1.3828 1.3828 1.4029 1.4029 1.6156 1.6156 1.7373 1.7373 1.9508 1.9508 2.0611 2.0611 2.1110 2.1110 2.1723 2.1723 2.4332 2.4332 4.8926 4.8926 5.0570 5.0570 5.0914 5.0914 6.7458 6.7458 7.0894 7.0894 10.1623 10.1623 10.6609 10.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 19915 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6706 -21.6706 -21.6683 -21.6683 -11.0988 -11.0988 -10.5994 -10.5994 -10.4921 -10.4921 -10.4417 -10.4417 -10.4177 -10.4177 -10.3957 -10.3957 -6.3851 -6.3851 -6.3652 -6.3652 -5.5391 -5.5391 -5.5095 -5.5095 -5.5062 -5.5062 -5.4864 -5.4864 -0.5896 -0.5896 -0.1415 -0.1415 0.0425 0.0425 0.1143 0.1143 0.2270 0.2270 0.2378 0.2378 0.3745 0.3745 0.4415 0.4415 0.6698 0.6698 1.3662 1.3662 1.5463 1.5463 1.6741 1.6741 1.7635 1.7635 1.9368 1.9368 2.2078 2.2078 2.2257 2.2257 2.2652 2.2652 2.3412 2.3412 4.9636 4.9636 4.9814 4.9814 5.0278 5.0278 6.9441 6.9441 6.9843 6.9843 9.8327 9.8328 10.4959 10.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 19896 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6694 -21.6694 -21.6694 -21.6694 -11.0939 -11.0939 -10.6324 -10.6324 -10.4374 -10.4374 -10.4369 -10.4369 -10.4250 -10.4250 -10.4196 -10.4196 -6.3784 -6.3784 -6.3729 -6.3729 -5.5388 -5.5388 -5.5272 -5.5272 -5.4870 -5.4870 -5.4865 -5.4865 -0.6183 -0.6183 -0.0743 -0.0743 0.0605 0.0605 0.0956 0.0956 0.1412 0.1412 0.2998 0.2998 0.3132 0.3132 0.6319 0.6319 0.6559 0.6559 1.2935 1.2935 1.3733 1.3733 1.3807 1.3807 1.9640 1.9640 2.1759 2.1759 2.1983 2.1983 2.2340 2.2340 2.2775 2.2775 2.3326 2.3326 4.9196 4.9196 4.9937 4.9937 5.0169 5.0169 6.9884 6.9884 6.9920 6.9920 9.9754 9.9754 10.0780 10.0780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 19916 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6702 -21.6702 -21.6686 -21.6686 -11.0831 -11.0831 -10.6044 -10.6044 -10.4805 -10.4805 -10.4703 -10.4703 -10.4386 -10.4386 -10.3830 -10.3830 -6.3740 -6.3740 -6.3623 -6.3623 -5.5240 -5.5240 -5.5062 -5.5062 -5.4954 -5.4954 -5.4810 -5.4810 -0.5238 -0.5238 -0.1566 -0.1566 -0.0394 -0.0394 0.1768 0.1768 0.2611 0.2611 0.3067 0.3067 0.3488 0.3488 0.5625 0.5625 0.6040 0.6040 1.3828 1.3828 1.4029 1.4029 1.6156 1.6156 1.7373 1.7373 1.9508 1.9508 2.0611 2.0611 2.1110 2.1110 2.1723 2.1723 2.4332 2.4332 4.8926 4.8926 5.0570 5.0570 5.0914 5.0914 6.7458 6.7458 7.0894 7.0894 10.1623 10.1623 10.6609 10.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 19902 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6705 -21.6705 -21.6682 -21.6682 -11.0730 -11.0730 -10.5416 -10.5416 -10.5037 -10.5037 -10.5002 -10.5002 -10.4906 -10.4906 -10.3652 -10.3652 -6.3675 -6.3675 -6.3548 -6.3548 -5.5163 -5.5163 -5.4965 -5.4965 -5.4876 -5.4876 -5.4711 -5.4711 -0.5198 -0.5198 -0.2100 -0.2100 -0.0490 -0.0490 0.3420 0.3420 0.3814 0.3814 0.3885 0.3885 0.3890 0.3890 0.4309 0.4309 0.6225 0.6225 1.3279 1.3279 1.4808 1.4808 1.5002 1.5002 1.5291 1.5291 1.8663 1.8663 1.9149 1.9149 2.0467 2.0467 2.1310 2.1310 2.5592 2.5592 4.8032 4.8032 5.1401 5.1401 5.1683 5.1683 6.5234 6.5234 7.1953 7.1953 10.3369 10.3369 10.8146 10.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 19916 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6702 -21.6702 -21.6686 -21.6686 -11.0831 -11.0831 -10.6044 -10.6044 -10.4805 -10.4805 -10.4703 -10.4703 -10.4386 -10.4386 -10.3830 -10.3830 -6.3740 -6.3740 -6.3623 -6.3623 -5.5240 -5.5240 -5.5062 -5.5062 -5.4954 -5.4954 -5.4810 -5.4810 -0.5238 -0.5238 -0.1566 -0.1566 -0.0394 -0.0394 0.1768 0.1768 0.2611 0.2611 0.3067 0.3067 0.3488 0.3488 0.5625 0.5625 0.6040 0.6040 1.3828 1.3828 1.4029 1.4029 1.6156 1.6156 1.7373 1.7373 1.9508 1.9508 2.0611 2.0611 2.1110 2.1110 2.1723 2.1723 2.4332 2.4332 4.8926 4.8926 5.0570 5.0570 5.0914 5.0914 6.7458 6.7458 7.0894 7.0894 10.1623 10.1623 10.6609 10.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 19915 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6706 -21.6706 -21.6683 -21.6683 -11.0988 -11.0988 -10.5994 -10.5994 -10.4921 -10.4921 -10.4417 -10.4417 -10.4177 -10.4177 -10.3957 -10.3957 -6.3851 -6.3851 -6.3652 -6.3652 -5.5391 -5.5391 -5.5095 -5.5095 -5.5062 -5.5062 -5.4864 -5.4864 -0.5896 -0.5896 -0.1415 -0.1415 0.0425 0.0425 0.1143 0.1143 0.2270 0.2270 0.2378 0.2378 0.3745 0.3745 0.4415 0.4415 0.6698 0.6698 1.3662 1.3662 1.5463 1.5463 1.6741 1.6741 1.7635 1.7635 1.9368 1.9368 2.2078 2.2078 2.2257 2.2257 2.2652 2.2652 2.3412 2.3412 4.9636 4.9636 4.9814 4.9814 5.0278 5.0278 6.9441 6.9441 6.9843 6.9843 9.8327 9.8327 10.4959 10.4959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 19908 PWs) bands (ev): -54.3445 -54.3445 -30.9786 -30.9786 -30.3209 -30.3209 -30.3209 -30.3209 -21.6693 -21.6693 -21.6693 -21.6693 -11.0651 -11.0651 -10.6103 -10.6103 -10.4988 -10.4988 -10.4942 -10.4942 -10.4095 -10.4095 -10.3961 -10.3961 -6.3619 -6.3619 -6.3604 -6.3604 -5.5007 -5.5007 -5.4993 -5.4993 -5.4887 -5.4887 -5.4843 -5.4843 -0.3855 -0.3855 -0.2323 -0.2323 0.0236 0.0236 0.0529 0.0529 0.2398 0.2398 0.4078 0.4078 0.4802 0.4802 0.4806 0.4806 0.5639 0.5639 1.4278 1.4278 1.4579 1.4579 1.6002 1.6002 1.7335 1.7335 1.7962 1.7962 1.8859 1.8859 1.9878 1.9878 2.2726 2.2726 2.3029 2.3029 4.9724 4.9724 4.9930 4.9930 5.1555 5.1555 6.6922 6.6922 7.0484 7.0484 10.8835 10.8835 10.8893 10.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7756 ev ! total energy = -442.58041576 Ry Harris-Foulkes estimate = -442.58041576 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.72835125 Ry hartree contribution = 104.56507409 Ry xc contribution = -118.19136119 Ry ewald contribution = -268.22577741 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Rb2TiCl6.save init_run : 2.82s CPU 2.92s WALL ( 1 calls) electrons : 110.98s CPU 111.90s WALL ( 1 calls) Called by init_run: wfcinit : 2.39s CPU 2.42s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 92.72s CPU 93.47s WALL ( 13 calls) sum_band : 16.48s CPU 16.60s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.12s WALL ( 13 calls) newd : 1.61s CPU 1.64s WALL ( 13 calls) mix_rho : 0.08s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.30s WALL ( 351 calls) cegterg : 88.47s CPU 89.13s WALL ( 169 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.53s WALL ( 169 calls) addusdens : 0.76s CPU 0.78s WALL ( 13 calls) Called by *egterg: h_psi : 70.07s CPU 70.65s WALL ( 602 calls) s_psi : 3.04s CPU 3.11s WALL ( 602 calls) g_psi : 0.06s CPU 0.08s WALL ( 420 calls) cdiaghg : 9.68s CPU 9.73s WALL ( 576 calls) cegterg:over : 2.71s CPU 2.66s WALL ( 420 calls) cegterg:upda : 1.89s CPU 1.89s WALL ( 420 calls) cegterg:last : 0.99s CPU 0.97s WALL ( 180 calls) cdiaghg:chol : 0.43s CPU 0.44s WALL ( 576 calls) cdiaghg:inve : 0.26s CPU 0.28s WALL ( 576 calls) cdiaghg:para : 0.56s CPU 0.62s WALL ( 1152 calls) Called by h_psi: h_psi:vloc : 62.71s CPU 63.43s WALL ( 602 calls) h_psi:vnl : 7.20s CPU 7.10s WALL ( 602 calls) add_vuspsi : 3.76s CPU 3.69s WALL ( 602 calls) General routines calbec : 4.77s CPU 4.74s WALL ( 771 calls) fft : 0.21s CPU 0.21s WALL ( 249 calls) fftw : 72.30s CPU 73.00s WALL ( 179188 calls) Parallel routines fft_scatter : 35.08s CPU 35.69s WALL ( 179437 calls) PWSCF : 1m59.77s CPU 2m 2.43s WALL This run was terminated on: 9:41:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=