Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:44:13 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 159 79 21 9085 3157 445 Max 160 80 23 9090 3176 448 Sum 11513 5713 1549 654389 228069 32075 bravais-lattice index = 14 lattice parameter (alat) = 14.9634 a.u. unit-cell volume = 2360.0617 (a.u.)^3 number of atoms/cell = 19 number of atomic types = 4 number of electrons = 152.00 number of Kohn-Sham states= 182 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 14.963417 celldm(2)= 1.000000 celldm(3)= 0.704419 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 0.704419 ) 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 1.419610 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) Sr 10.00 87.62000 Sr( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3549025), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7098049), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3549025), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.7098049), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3549025), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.7098049), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 654389 G-vectors FFT dimensions: ( 125, 125, 90) Smooth grid: 228069 G-vectors FFT dimensions: ( 90, 90, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.22 Mb ( 800, 182) NL pseudopotentials 2.82 Mb ( 400, 462) Each V/rho on FFT grid 0.48 Mb ( 31250) Each G-vector array 0.07 Mb ( 9090) G-vector shells 0.03 Mb ( 4343) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.89 Mb ( 800, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.57 Mb ( 462, 2, 182) Arrays for rho mixing 3.81 Mb ( 31250, 8) Initial potential from superposition of free atoms starting charge 151.91237, renormalised to 152.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 214.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 21.2 secs total energy = -1114.96942363 Ry Harris-Foulkes estimate = -1123.68932575 Ry estimated scf accuracy < 10.81231444 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-03, avg # of iterations = 4.0 total cpu time spent up to now is 43.0 secs total energy = -1100.56388956 Ry Harris-Foulkes estimate = -1147.12395103 Ry estimated scf accuracy < 227.43783724 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-03, avg # of iterations = 4.6 total cpu time spent up to now is 63.4 secs total energy = -1120.81381293 Ry Harris-Foulkes estimate = -1123.53059967 Ry estimated scf accuracy < 8.16894914 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-03, avg # of iterations = 2.1 total cpu time spent up to now is 75.0 secs total energy = -1120.95472003 Ry Harris-Foulkes estimate = -1121.41629548 Ry estimated scf accuracy < 1.92920984 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 5.9 total cpu time spent up to now is 94.6 secs total energy = -1121.94798842 Ry Harris-Foulkes estimate = -1122.15184028 Ry estimated scf accuracy < 1.09927654 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 1.0 negative rho (up, down): 5.705E-04 0.000E+00 total cpu time spent up to now is 105.6 secs total energy = -1121.65609392 Ry Harris-Foulkes estimate = -1121.97211060 Ry estimated scf accuracy < 0.60674513 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 5.2 negative rho (up, down): 5.206E-04 0.000E+00 total cpu time spent up to now is 123.8 secs total energy = -1121.87056805 Ry Harris-Foulkes estimate = -1122.18468691 Ry estimated scf accuracy < 1.56197644 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 1.2 negative rho (up, down): 3.899E-04 0.000E+00 total cpu time spent up to now is 134.9 secs total energy = -1121.82075067 Ry Harris-Foulkes estimate = -1121.92209131 Ry estimated scf accuracy < 0.54345997 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 4.0 negative rho (up, down): 4.403E-04 0.000E+00 total cpu time spent up to now is 149.0 secs total energy = -1121.91811514 Ry Harris-Foulkes estimate = -1121.92114833 Ry estimated scf accuracy < 0.00604370 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 6.4 negative rho (up, down): 7.325E-04 0.000E+00 total cpu time spent up to now is 172.7 secs total energy = -1121.92246810 Ry Harris-Foulkes estimate = -1121.92613555 Ry estimated scf accuracy < 0.01189586 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 5.0 negative rho (up, down): 7.745E-04 0.000E+00 total cpu time spent up to now is 186.2 secs total energy = -1121.92331035 Ry Harris-Foulkes estimate = -1121.92359898 Ry estimated scf accuracy < 0.00076731 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-07, avg # of iterations = 4.7 negative rho (up, down): 7.891E-04 0.000E+00 total cpu time spent up to now is 203.5 secs total energy = -1121.92388839 Ry Harris-Foulkes estimate = -1121.92406147 Ry estimated scf accuracy < 0.00057747 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 2.0 negative rho (up, down): 7.912E-04 0.000E+00 total cpu time spent up to now is 214.9 secs total energy = -1121.92390654 Ry Harris-Foulkes estimate = -1121.92392851 Ry estimated scf accuracy < 0.00009947 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 4.7 negative rho (up, down): 8.014E-04 0.000E+00 total cpu time spent up to now is 231.7 secs total energy = -1121.92395643 Ry Harris-Foulkes estimate = -1121.92396192 Ry estimated scf accuracy < 0.00002237 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.4 negative rho (up, down): 8.082E-04 0.000E+00 total cpu time spent up to now is 242.8 secs total energy = -1121.92395384 Ry Harris-Foulkes estimate = -1121.92395756 Ry estimated scf accuracy < 0.00000694 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 5.2 negative rho (up, down): 8.098E-04 0.000E+00 total cpu time spent up to now is 261.0 secs total energy = -1121.92395923 Ry Harris-Foulkes estimate = -1121.92396095 Ry estimated scf accuracy < 0.00001489 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 1.1 negative rho (up, down): 8.091E-04 0.000E+00 total cpu time spent up to now is 271.9 secs total energy = -1121.92395889 Ry Harris-Foulkes estimate = -1121.92395936 Ry estimated scf accuracy < 0.00000986 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 negative rho (up, down): 8.069E-04 0.000E+00 total cpu time spent up to now is 283.3 secs total energy = -1121.92395746 Ry Harris-Foulkes estimate = -1121.92395905 Ry estimated scf accuracy < 0.00000622 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-09, avg # of iterations = 1.7 negative rho (up, down): 8.061E-04 0.000E+00 total cpu time spent up to now is 294.5 secs total energy = -1121.92395744 Ry Harris-Foulkes estimate = -1121.92395779 Ry estimated scf accuracy < 0.00000140 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 4.4 negative rho (up, down): 8.069E-04 0.000E+00 total cpu time spent up to now is 310.5 secs total energy = -1121.92395814 Ry Harris-Foulkes estimate = -1121.92395817 Ry estimated scf accuracy < 0.00000021 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 4.2 negative rho (up, down): 8.079E-04 0.000E+00 total cpu time spent up to now is 323.2 secs total energy = -1121.92395811 Ry Harris-Foulkes estimate = -1121.92395815 Ry estimated scf accuracy < 0.00000010 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-11, avg # of iterations = 4.9 negative rho (up, down): 8.079E-04 0.000E+00 total cpu time spent up to now is 339.7 secs total energy = -1121.92395814 Ry Harris-Foulkes estimate = -1121.92395815 Ry estimated scf accuracy < 0.00000004 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 1.8 negative rho (up, down): 8.078E-04 0.000E+00 total cpu time spent up to now is 350.9 secs total energy = -1121.92395814 Ry Harris-Foulkes estimate = -1121.92395814 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-12, avg # of iterations = 5.0 negative rho (up, down): 8.080E-04 0.000E+00 total cpu time spent up to now is 367.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28479 PWs) bands (ev): -60.0450 -60.0450 -60.0433 -60.0433 -60.0433 -60.0433 -60.0416 -60.0416 -34.5706 -34.5706 -34.5579 -34.5579 -34.5534 -34.5534 -34.5398 -34.5398 -33.7704 -33.7704 -33.7580 -33.7580 -33.7533 -33.7533 -33.7398 -33.7398 -33.7260 -33.7260 -33.7232 -33.7232 -33.7174 -33.7174 -33.7164 -33.7164 -28.1245 -28.1245 -14.0649 -14.0649 -13.9533 -13.9533 -13.4216 -13.4216 -13.3158 -13.3158 -13.3060 -13.3060 -13.0834 -13.0834 -12.4513 -12.4513 -12.3822 -12.3822 -12.2052 -12.2052 -12.1525 -12.1525 -12.1386 -12.1386 -11.8499 -11.8499 -11.8498 -11.8498 -11.7480 -11.7480 -10.6462 -10.6462 -9.6402 -9.6402 -9.5891 -9.5891 -2.8082 -2.8082 -2.8059 -2.8059 -1.6055 -1.6055 -1.4885 -1.4885 -1.4626 -1.4626 -1.3826 -1.3826 -0.7761 -0.7761 -0.6920 -0.6920 -0.6856 -0.6856 -0.4226 -0.4226 -0.0592 -0.0592 0.3331 0.3331 0.3376 0.3376 0.4464 0.4464 0.5237 0.5237 0.6689 0.6689 0.6729 0.6729 0.8438 0.8438 0.8539 0.8539 1.1495 1.1495 1.1630 1.1630 1.1642 1.1642 1.2617 1.2617 1.2771 1.2771 1.4326 1.4326 1.4390 1.4390 1.4887 1.4887 1.9859 1.9859 1.9863 1.9863 2.0160 2.0160 2.0439 2.0439 2.4476 2.4476 2.4726 2.4726 2.5183 2.5183 2.5303 2.5303 2.7090 2.7090 2.7208 2.7208 2.8925 2.8925 3.3501 3.3501 3.3553 3.3553 3.4211 3.4211 3.5754 3.5754 6.6340 6.6340 6.6806 6.6806 6.6873 6.6873 7.1273 7.1273 7.3182 7.3182 7.3307 7.3307 7.5472 7.5472 7.8509 7.8509 7.9802 7.9802 8.0051 8.0051 8.1722 8.1722 8.1934 8.1934 8.5248 8.5248 8.9517 8.9517 9.1359 9.1359 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 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0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3549 ( 28514 PWs) bands (ev): -60.0450 -60.0450 -60.0433 -60.0433 -60.0433 -60.0433 -60.0416 -60.0416 -34.5706 -34.5706 -34.5579 -34.5579 -34.5534 -34.5534 -34.5398 -34.5398 -33.7704 -33.7704 -33.7580 -33.7580 -33.7533 -33.7533 -33.7398 -33.7398 -33.7260 -33.7260 -33.7232 -33.7232 -33.7174 -33.7174 -33.7164 -33.7164 -28.1244 -28.1244 -14.0233 -14.0233 -13.9396 -13.9396 -13.4720 -13.4720 -13.3108 -13.3108 -13.2997 -13.2997 -13.1003 -13.1003 -12.3971 -12.3971 -12.3180 -12.3180 -12.2688 -12.2688 -12.0984 -12.0984 -12.0533 -12.0533 -11.9404 -11.9404 -11.9338 -11.9338 -11.8038 -11.8038 -10.6323 -10.6323 -9.6249 -9.6249 -9.5944 -9.5944 -2.8194 -2.8194 -2.8169 -2.8169 -1.6124 -1.6124 -1.5278 -1.5278 -1.4935 -1.4935 -1.4184 -1.4184 -0.7750 -0.7750 -0.7050 -0.7050 -0.7019 -0.7019 -0.4221 -0.4221 0.0030 0.0030 0.2404 0.2404 0.3674 0.3674 0.4569 0.4569 0.4711 0.4711 0.6493 0.6493 0.7189 0.7189 0.7429 0.7429 0.8594 0.8594 0.9741 0.9741 1.2320 1.2320 1.2403 1.2403 1.2428 1.2428 1.2798 1.2798 1.3541 1.3541 1.5593 1.5593 1.9110 1.9110 2.0166 2.0166 2.0799 2.0799 2.1100 2.1100 2.1232 2.1232 2.4588 2.4588 2.4763 2.4763 2.5036 2.5036 2.6151 2.6151 2.7639 2.7639 2.7719 2.7719 2.8206 2.8206 3.1918 3.1918 3.2925 3.2925 3.2968 3.2968 3.4034 3.4034 6.6884 6.6884 6.7355 6.7355 6.8121 6.8121 7.0709 7.0709 7.3084 7.3084 7.3272 7.3272 7.6418 7.6418 7.7803 7.7803 8.0415 8.0415 8.1198 8.1198 8.1359 8.1359 8.1576 8.1576 8.8232 8.8232 8.8817 8.8817 8.9938 8.9938 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.7098 ( 28598 PWs) bands (ev): -60.0450 -60.0450 -60.0433 -60.0433 -60.0433 -60.0433 -60.0416 -60.0416 -34.5706 -34.5706 -34.5580 -34.5580 -34.5534 -34.5534 -34.5398 -34.5398 -33.7704 -33.7704 -33.7580 -33.7580 -33.7533 -33.7533 -33.7398 -33.7398 -33.7261 -33.7261 -33.7232 -33.7232 -33.7175 -33.7175 -33.7164 -33.7164 -28.1244 -28.1244 -13.9726 -13.9726 -13.9254 -13.9254 -13.5315 -13.5315 -13.3059 -13.3059 -13.2935 -13.2935 -13.1178 -13.1178 -12.3458 -12.3458 -12.2515 -12.2515 -12.1936 -12.1936 -12.0775 -12.0775 -12.0725 -12.0725 -12.0027 -12.0027 -12.0013 -12.0013 -11.9025 -11.9025 -10.6202 -10.6202 -9.6099 -9.6099 -9.5995 -9.5995 -2.8331 -2.8331 -2.8262 -2.8262 -1.6359 -1.6359 -1.5428 -1.5428 -1.5314 -1.5314 -1.4398 -1.4398 -0.7738 -0.7738 -0.7194 -0.7194 -0.7098 -0.7098 -0.4217 -0.4217 0.0436 0.0436 0.0938 0.0938 0.2358 0.2358 0.5715 0.5715 0.6146 0.6146 0.6391 0.6391 0.6469 0.6469 0.6782 0.6782 0.8466 0.8466 1.1191 1.1191 1.2314 1.2314 1.2350 1.2350 1.2741 1.2741 1.3503 1.3503 1.4085 1.4085 1.4239 1.4239 1.8518 1.8518 2.0936 2.0936 2.1171 2.1171 2.3120 2.3120 2.3963 2.3963 2.6149 2.6149 2.6239 2.6239 2.6253 2.6253 2.6790 2.6790 2.6960 2.6960 2.7657 2.7657 2.7785 2.7785 2.8671 2.8671 3.1871 3.1871 3.1966 3.1966 3.2166 3.2166 6.7452 6.7452 6.7918 6.7918 6.9528 6.9528 7.0161 7.0161 7.2971 7.2971 7.3240 7.3240 7.7235 7.7235 7.7406 7.7406 8.0646 8.0646 8.1077 8.1077 8.1291 8.1291 8.2668 8.2668 8.5280 8.5280 8.7525 8.7525 9.0340 9.0340 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 28476 PWs) bands (ev): -60.0450 -60.0450 -60.0433 -60.0433 -60.0433 -60.0433 -60.0416 -60.0416 -34.5705 -34.5705 -34.5579 -34.5579 -34.5534 -34.5534 -34.5399 -34.5399 -33.7702 -33.7702 -33.7579 -33.7579 -33.7531 -33.7531 -33.7398 -33.7398 -33.7260 -33.7260 -33.7233 -33.7233 -33.7175 -33.7175 -33.7166 -33.7166 -28.1245 -28.1245 -14.0398 -14.0398 -13.9828 -13.9828 -13.4514 -13.4514 -13.3050 -13.3050 -13.2710 -13.2710 -13.0899 -13.0899 -12.4644 -12.4644 -12.3598 -12.3598 -12.2475 -12.2475 -12.1358 -12.1358 -12.1241 -12.1241 -11.8523 -11.8523 -11.8489 -11.8489 -11.7489 -11.7489 -10.6462 -10.6462 -9.6400 -9.6400 -9.5888 -9.5888 -2.8107 -2.8107 -2.8052 -2.8052 -1.5796 -1.5796 -1.5096 -1.5096 -1.4713 -1.4713 -1.4168 -1.4168 -0.7803 -0.7803 -0.7604 -0.7604 -0.6860 -0.6860 -0.4300 -0.4300 0.0173 0.0173 0.3320 0.3320 0.3551 0.3551 0.4452 0.4452 0.6389 0.6389 0.6778 0.6778 0.6970 0.6970 0.8620 0.8620 0.9351 0.9351 1.0962 1.0962 1.1516 1.1516 1.1593 1.1593 1.1659 1.1659 1.3080 1.3080 1.4976 1.4976 1.5569 1.5569 1.5649 1.5649 1.8047 1.8047 1.8746 1.8746 1.8886 1.8886 1.9175 1.9175 2.1226 2.1226 2.4426 2.4426 2.4727 2.4727 2.7194 2.7194 2.7966 2.7966 2.8161 2.8161 3.0687 3.0687 3.2597 3.2597 3.3363 3.3363 3.5626 3.5626 3.7056 3.7056 6.5314 6.5314 6.6527 6.6527 6.6867 6.6867 6.9644 6.9644 7.2595 7.2595 7.4511 7.4511 7.6286 7.6286 7.9034 7.9034 8.0021 8.0021 8.0536 8.0536 8.2651 8.2651 8.3009 8.3009 8.8384 8.8384 8.8864 8.8864 9.0615 9.0615 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.3333 0.3549 ( 28536 PWs) bands (ev): -60.0450 -60.0450 -60.0433 -60.0433 -60.0433 -60.0433 -60.0416 -60.0416 -34.5705 -34.5705 -34.5579 -34.5579 -34.5534 -34.5534 -34.5399 -34.5399 -33.7702 -33.7702 -33.7579 -33.7579 -33.7531 -33.7531 -33.7398 -33.7398 -33.7260 -33.7260 -33.7233 -33.7233 -33.7175 -33.7175 -33.7166 -33.7166 -28.1244 -28.1244 -14.0044 -14.0044 -13.9618 -13.9618 -13.4793 -13.4793 -13.3048 -13.3048 -13.2922 -13.2922 -13.1006 -13.1006 -12.4023 -12.4023 -12.3159 -12.3159 -12.2722 -12.2722 -12.0755 -12.0755 -12.0721 -12.0721 -11.9439 -11.9439 -11.9298 -11.9298 -11.8032 -11.8032 -10.6324 -10.6324 -9.6247 -9.6247 -9.5945 -9.5945 -2.8218 -2.8218 -2.8167 -2.8167 -1.5890 -1.5890 -1.5295 -1.5295 -1.5165 -1.5165 -1.4591 -1.4591 -0.7920 -0.7920 -0.7286 -0.7286 -0.6970 -0.6970 -0.4305 -0.4305 0.0428 0.0428 0.2855 0.2855 0.3896 0.3896 0.4478 0.4478 0.4828 0.4828 0.6044 0.6044 0.7897 0.7897 0.8447 0.8447 0.9448 0.9448 1.0122 1.0122 1.1235 1.1235 1.1556 1.1556 1.2029 1.2029 1.2711 1.2711 1.4277 1.4277 1.6817 1.6817 1.7148 1.7148 1.9042 1.9042 1.9658 1.9658 2.1455 2.1455 2.1700 2.1700 2.2317 2.2317 2.3812 2.3812 2.4314 2.4314 2.7110 2.7110 2.8315 2.8315 2.8392 2.8392 3.0122 3.0122 3.1349 3.1349 3.2144 3.2144 3.4587 3.4587 3.5723 3.5723 6.6013 6.6013 6.7513 6.7513 6.7689 6.7689 6.9487 6.9487 7.1733 7.1733 7.4152 7.4152 7.7081 7.7081 7.9411 7.9411 8.0543 8.0543 8.0647 8.0647 8.2743 8.2743 8.2895 8.2895 8.8680 8.8680 8.8815 8.8815 9.0695 9.0695 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.3333-0.7098 ( 28544 PWs) bands (ev): -60.0450 -60.0450 -60.0433 -60.0433 -60.0433 -60.0433 -60.0416 -60.0416 -34.5705 -34.5705 -34.5580 -34.5580 -34.5534 -34.5534 -34.5399 -34.5399 -33.7702 -33.7702 -33.7579 -33.7579 -33.7531 -33.7531 -33.7398 -33.7398 -33.7261 -33.7261 -33.7234 -33.7234 -33.7176 -33.7176 -33.7166 -33.7166 -28.1244 -28.1244 -13.9630 -13.9630 -13.9392 -13.9392 -13.5154 -13.5154 -13.3228 -13.3228 -13.2955 -13.2955 -13.1105 -13.1105 -12.3582 -12.3582 -12.2455 -12.2455 -12.1731 -12.1731 -12.1052 -12.1052 -12.0564 -12.0564 -12.0288 -12.0288 -11.9736 -11.9736 -11.9052 -11.9052 -10.6205 -10.6205 -9.6097 -9.6097 -9.5998 -9.5998 -2.8336 -2.8336 -2.8283 -2.8283 -1.6161 -1.6161 -1.5606 -1.5606 -1.5381 -1.5381 -1.4816 -1.4816 -0.8028 -0.8028 -0.7069 -0.7069 -0.6893 -0.6893 -0.4309 -0.4309 0.0814 0.0814 0.1504 0.1504 0.1886 0.1886 0.5012 0.5012 0.5713 0.5713 0.7141 0.7141 0.7975 0.7975 0.8172 0.8172 0.8784 0.8784 1.0489 1.0489 1.0834 1.0834 1.1619 1.1619 1.1830 1.1830 1.2570 1.2570 1.4743 1.4743 1.7142 1.7142 1.8263 1.8263 1.8672 1.8672 2.1790 2.1790 2.2021 2.2021 2.3821 2.3821 2.4345 2.4345 2.4500 2.4500 2.5383 2.5383 2.6914 2.6914 2.8171 2.8171 2.8865 2.8865 2.9158 2.9158 2.9260 2.9260 3.1427 3.1427 3.2966 3.2966 3.4166 3.4166 6.6903 6.6903 6.8447 6.8447 6.8874 6.8874 6.9337 6.9337 7.0764 7.0764 7.3660 7.3660 7.7882 7.7882 7.9232 7.9232 8.0480 8.0480 8.1730 8.1730 8.2718 8.2718 8.3108 8.3108 8.6529 8.6529 8.8263 8.8263 8.9168 8.9168 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 28514 PWs) bands (ev): -60.0450 -60.0450 -60.0433 -60.0433 -60.0433 -60.0433 -60.0417 -60.0417 -34.5704 -34.5704 -34.5579 -34.5579 -34.5533 -34.5533 -34.5399 -34.5399 -33.7701 -33.7701 -33.7578 -33.7578 -33.7530 -33.7530 -33.7398 -33.7398 -33.7260 -33.7260 -33.7235 -33.7235 -33.7176 -33.7176 -33.7168 -33.7168 -28.1245 -28.1245 -14.0247 -14.0247 -13.9964 -13.9964 -13.4819 -13.4819 -13.2762 -13.2762 -13.2635 -13.2635 -13.0959 -13.0959 -12.4399 -12.4399 -12.3664 -12.3664 -12.2868 -12.2868 -12.1329 -12.1329 -12.1037 -12.1037 -11.8514 -11.8514 -11.8512 -11.8512 -11.7499 -11.7499 -10.6460 -10.6460 -9.6396 -9.6396 -9.5885 -9.5885 -2.8302 -2.8302 -2.7913 -2.7913 -1.5849 -1.5849 -1.5248 -1.5248 -1.4777 -1.4777 -1.4100 -1.4100 -0.7929 -0.7929 -0.7556 -0.7556 -0.7470 -0.7470 -0.4359 -0.4359 0.1057 0.1057 0.2635 0.2635 0.4192 0.4192 0.5335 0.5335 0.6531 0.6531 0.6581 0.6581 0.7140 0.7140 0.8494 0.8494 0.9989 0.9989 1.0087 1.0087 1.1133 1.1133 1.2687 1.2687 1.2828 1.2828 1.3018 1.3018 1.4966 1.4966 1.5228 1.5228 1.5626 1.5626 1.6455 1.6455 1.6655 1.6655 1.9671 1.9671 1.9727 1.9727 2.1578 2.1578 2.4121 2.4121 2.4504 2.4504 2.5014 2.5014 2.5285 2.5285 3.0926 3.0926 3.1537 3.1537 3.2805 3.2805 3.5449 3.5449 3.5624 3.5624 3.7631 3.7631 6.5361 6.5361 6.5996 6.5996 6.6404 6.6404 6.8282 6.8282 7.3638 7.3638 7.3829 7.3829 7.6751 7.6751 8.0653 8.0653 8.1010 8.1010 8.1131 8.1131 8.1920 8.1920 8.3747 8.3747 8.7080 8.7080 9.0649 9.0649 9.2072 9.2072 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.3333 0.3333 0.3549 ( 28513 PWs) bands (ev): -60.0450 -60.0450 -60.0433 -60.0433 -60.0433 -60.0433 -60.0417 -60.0417 -34.5704 -34.5704 -34.5580 -34.5580 -34.5533 -34.5533 -34.5400 -34.5400 -33.7701 -33.7701 -33.7578 -33.7578 -33.7530 -33.7530 -33.7398 -33.7398 -33.7260 -33.7260 -33.7235 -33.7235 -33.7176 -33.7176 -33.7168 -33.7168 -28.1244 -28.1244 -13.9938 -13.9938 -13.9727 -13.9727 -13.4890 -13.4890 -13.2988 -13.2988 -13.2866 -13.2866 -13.1002 -13.1002 -12.3975 -12.3975 -12.3231 -12.3231 -12.2741 -12.2741 -12.0914 -12.0914 -12.0562 -12.0562 -11.9403 -11.9403 -11.9303 -11.9303 -11.8026 -11.8026 -10.6325 -10.6325 -9.6244 -9.6244 -9.5945 -9.5945 -2.8405 -2.8405 -2.8038 -2.8038 -1.5858 -1.5858 -1.5534 -1.5534 -1.5322 -1.5322 -1.4516 -1.4516 -0.8103 -0.8103 -0.7237 -0.7237 -0.7134 -0.7134 -0.4380 -0.4380 0.1012 0.1012 0.3334 0.3334 0.3722 0.3722 0.4382 0.4382 0.4547 0.4547 0.6438 0.6438 0.8470 0.8470 0.9178 0.9178 0.9858 0.9858 1.0279 1.0279 1.0916 1.0916 1.1456 1.1456 1.2264 1.2264 1.2870 1.2870 1.3295 1.3295 1.5761 1.5761 1.7442 1.7442 1.8909 1.8909 1.9450 1.9450 1.9903 1.9903 2.0793 2.0793 2.2990 2.2990 2.3931 2.3931 2.4756 2.4756 2.5774 2.5774 2.5942 2.5942 2.9703 2.9703 3.0987 3.0987 3.2432 3.2432 3.4443 3.4443 3.4561 3.4561 3.6293 3.6293 6.6295 6.6295 6.6835 6.6835 6.7243 6.7243 6.7972 6.7972 7.2941 7.2941 7.3037 7.3037 7.7472 7.7472 8.0640 8.0640 8.1028 8.1028 8.1898 8.1898 8.2179 8.2179 8.4060 8.4060 8.7713 8.7713 8.7910 8.7910 9.2186 9.2187 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.3333 0.3333-0.7098 ( 28492 PWs) bands (ev): -60.0450 -60.0450 -60.0433 -60.0433 -60.0433 -60.0433 -60.0417 -60.0417 -34.5704 -34.5704 -34.5580 -34.5580 -34.5533 -34.5533 -34.5400 -34.5400 -33.7701 -33.7701 -33.7578 -33.7578 -33.7530 -33.7530 -33.7398 -33.7398 -33.7261 -33.7261 -33.7235 -33.7235 -33.7177 -33.7177 -33.7167 -33.7167 -28.1244 -28.1244 -13.9588 -13.9588 -13.9471 -13.9471 -13.5016 -13.5016 -13.3225 -13.3225 -13.3102 -13.3102 -13.1035 -13.1035 -12.3833 -12.3833 -12.2309 -12.2309 -12.1599 -12.1599 -12.0829 -12.0829 -12.0751 -12.0751 -12.0538 -12.0538 -11.9529 -11.9529 -11.9078 -11.9078 -10.6210 -10.6210 -9.6095 -9.6095 -9.6003 -9.6003 -2.8514 -2.8514 -2.8166 -2.8166 -1.6035 -1.6035 -1.5804 -1.5804 -1.5763 -1.5763 -1.4734 -1.4734 -0.8262 -0.8262 -0.6868 -0.6868 -0.6769 -0.6769 -0.4399 -0.4399 0.1493 0.1493 0.1629 0.1629 0.1792 0.1792 0.4445 0.4445 0.6063 0.6063 0.7793 0.7793 0.8302 0.8302 0.8632 0.8632 0.9145 0.9145 1.0294 1.0294 1.1063 1.1063 1.1323 1.1323 1.1697 1.1697 1.2066 1.2066 1.4063 1.4063 1.7413 1.7413 1.7575 1.7575 1.8498 1.8498 2.1090 2.1090 2.1599 2.1599 2.2233 2.2233 2.3732 2.3732 2.3792 2.3792 2.6024 2.6024 2.7385 2.7385 2.7402 2.7402 2.7515 2.7515 3.1219 3.1219 3.1866 3.1866 3.2831 3.2831 3.2935 3.2935 3.4686 3.4686 6.7285 6.7285 6.7601 6.7601 6.7876 6.7876 6.8306 6.8306 7.2098 7.2098 7.2239 7.2239 7.8259 7.8259 8.0724 8.0724 8.1013 8.1013 8.2315 8.2315 8.2663 8.2663 8.4428 8.4428 8.4964 8.4964 8.8341 8.8341 9.0316 9.0316 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 the Fermi energy is 4.9135 ev ! total energy = -1121.92395815 Ry Harris-Foulkes estimate = -1121.92395815 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -808.64197130 Ry hartree contribution = 457.89816900 Ry xc contribution = -201.42483084 Ry ewald contribution = -569.75532500 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file Cs2SrV4O12.save init_run : 5.77s CPU 6.14s WALL ( 1 calls) electrons : 347.87s CPU 358.27s WALL ( 1 calls) Called by init_run: wfcinit : 4.04s CPU 4.11s WALL ( 1 calls) potinit : 0.20s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 292.22s CPU 294.06s WALL ( 24 calls) sum_band : 43.45s CPU 47.71s WALL ( 24 calls) v_of_rho : 0.80s CPU 0.87s WALL ( 25 calls) v_h : 0.08s CPU 0.08s WALL ( 25 calls) v_xc : 0.72s CPU 0.79s WALL ( 25 calls) newd : 10.68s CPU 14.98s WALL ( 25 calls) mix_rho : 0.64s CPU 0.69s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.90s WALL ( 441 calls) cegterg : 277.38s CPU 279.13s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.96s WALL ( 216 calls) addusdens : 5.05s CPU 8.96s WALL ( 24 calls) Called by *egterg: h_psi : 170.81s CPU 172.51s WALL ( 995 calls) s_psi : 15.56s CPU 15.55s WALL ( 995 calls) g_psi : 0.26s CPU 0.33s WALL ( 770 calls) cdiaghg : 51.38s CPU 51.52s WALL ( 986 calls) cegterg:over : 15.67s CPU 15.58s WALL ( 770 calls) cegterg:upda : 13.02s CPU 12.99s WALL ( 770 calls) cegterg:last : 4.62s CPU 4.62s WALL ( 216 calls) cdiaghg:chol : 2.61s CPU 2.71s WALL ( 986 calls) cdiaghg:inve : 2.17s CPU 2.15s WALL ( 986 calls) cdiaghg:para : 4.30s CPU 4.24s WALL ( 1972 calls) Called by h_psi: h_psi:vloc : 135.16s CPU 136.86s WALL ( 995 calls) h_psi:vnl : 34.64s CPU 34.71s WALL ( 995 calls) add_vuspsi : 17.75s CPU 17.73s WALL ( 995 calls) General routines calbec : 23.20s CPU 23.29s WALL ( 1211 calls) fft : 1.97s CPU 2.19s WALL ( 759 calls) ffts : 0.15s CPU 0.14s WALL ( 196 calls) fftw : 149.83s CPU 151.49s WALL ( 490024 calls) interpolate : 0.67s CPU 0.72s WALL ( 196 calls) Parallel routines fft_scatter : 79.77s CPU 81.13s WALL ( 490979 calls) PWSCF : 6m 3.30s CPU 6m16.36s WALL This run was terminated on: 12:50:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=