Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:47:21 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 45 35 10 1733 1168 170 Max 46 36 11 1740 1190 177 Sum 3295 2539 721 125037 84787 12507 bravais-lattice index = 14 lattice parameter (alat) = 13.6002 a.u. unit-cell volume = 1778.7866 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 259.0000 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)= 13.600231 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 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 Zr 4.00 91.22400 Zr( 1.00) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 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: 125037 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 84787 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 304, 76) NL pseudopotentials 0.67 Mb ( 152, 288) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1740) G-vector shells 0.00 Mb ( 623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 304, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.67 Mb ( 288, 2, 76) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.95210, renormalised to 64.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 57.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs total energy = -336.90923088 Ry Harris-Foulkes estimate = -337.12672486 Ry estimated scf accuracy < 0.32404614 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 2.6 total cpu time spent up to now is 16.2 secs total energy = -336.91410270 Ry Harris-Foulkes estimate = -337.10330152 Ry estimated scf accuracy < 0.38712344 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.2 secs total energy = -337.01525917 Ry Harris-Foulkes estimate = -337.04552676 Ry estimated scf accuracy < 0.08095176 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.9 secs total energy = -337.02651936 Ry Harris-Foulkes estimate = -337.02692199 Ry estimated scf accuracy < 0.00172243 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 6.8 total cpu time spent up to now is 30.4 secs total energy = -337.02716352 Ry Harris-Foulkes estimate = -337.02735014 Ry estimated scf accuracy < 0.00053223 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 34.2 secs total energy = -337.02720836 Ry Harris-Foulkes estimate = -337.02721859 Ry estimated scf accuracy < 0.00003134 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-08, avg # of iterations = 2.7 total cpu time spent up to now is 38.1 secs total energy = -337.02721240 Ry Harris-Foulkes estimate = -337.02721327 Ry estimated scf accuracy < 0.00000222 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 43.1 secs total energy = -337.02721330 Ry Harris-Foulkes estimate = -337.02721358 Ry estimated scf accuracy < 0.00000053 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 47.1 secs total energy = -337.02721343 Ry Harris-Foulkes estimate = -337.02721344 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 2.0 total cpu time spent up to now is 51.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10777 PWs) bands (ev): -22.5707 -22.5707 -22.5662 -22.5662 -11.7018 -11.7018 -11.1235 -11.1235 -11.1235 -11.1235 -11.1082 -11.1082 -11.0874 -11.0874 -11.0874 -11.0874 -7.3112 -7.3112 -7.2649 -7.2649 -6.4559 -6.4559 -6.4559 -6.4559 -6.3945 -6.3945 -6.3945 -6.3945 -1.3813 -1.3813 -0.5504 -0.5504 -0.5504 -0.5504 -0.5352 -0.5352 -0.3717 -0.3717 -0.3717 -0.3717 -0.2117 -0.2117 -0.1820 -0.1820 -0.1820 -0.1820 1.0142 1.0142 1.0142 1.0142 1.0725 1.0725 1.4731 1.4731 1.6254 1.6254 1.6254 1.6254 1.6840 1.6840 1.7511 1.7511 1.7511 1.7511 5.2709 5.2709 5.2709 5.2709 5.3471 5.3471 7.3534 7.3534 8.6414 8.6415 8.6416 8.6416 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 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 ( 10621 PWs) bands (ev): -22.5700 -22.5700 -22.5668 -22.5668 -11.6599 -11.6599 -11.1639 -11.1639 -11.1596 -11.1596 -11.1584 -11.1584 -11.0660 -11.0660 -11.0537 -11.0537 -7.2895 -7.2895 -7.2580 -7.2580 -6.4375 -6.4375 -6.4196 -6.4196 -6.3937 -6.3937 -6.3793 -6.3793 -1.2008 -1.2008 -0.5936 -0.5936 -0.5765 -0.5765 -0.5499 -0.5499 -0.4464 -0.4464 -0.4378 -0.4378 -0.2988 -0.2988 0.0679 0.0679 0.0812 0.0812 0.8501 0.8501 0.8715 0.8715 1.1099 1.1099 1.1265 1.1265 1.4988 1.4988 1.5373 1.5373 1.5784 1.5784 1.5979 1.5979 1.6418 1.6418 5.3518 5.3518 5.3973 5.3973 5.4635 5.4635 7.9313 7.9313 8.4860 8.4860 8.4862 8.4862 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 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 ( 10572 PWs) bands (ev): -22.5683 -22.5683 -22.5683 -22.5683 -11.6040 -11.6040 -11.2409 -11.2409 -11.1808 -11.1808 -11.1805 -11.1805 -11.0495 -11.0495 -11.0353 -11.0353 -7.2614 -7.2614 -7.2581 -7.2581 -6.4095 -6.4095 -6.4024 -6.4024 -6.3734 -6.3734 -6.3732 -6.3732 -1.0264 -1.0264 -0.6824 -0.6824 -0.6577 -0.6577 -0.4356 -0.4356 -0.4192 -0.4192 -0.3283 -0.3283 -0.3202 -0.3202 0.2191 0.2191 0.2251 0.2251 0.5978 0.5978 0.7048 0.7048 0.7117 0.7117 1.2386 1.2386 1.3480 1.3480 1.4051 1.4051 1.4708 1.4708 1.4933 1.4933 1.5544 1.5544 5.4109 5.4109 5.5073 5.5073 5.5688 5.5688 8.3613 8.3614 8.3650 8.3650 8.9128 8.9128 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 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 ( 10621 PWs) bands (ev): -22.5700 -22.5700 -22.5668 -22.5668 -11.6599 -11.6599 -11.1639 -11.1639 -11.1596 -11.1596 -11.1584 -11.1584 -11.0660 -11.0660 -11.0537 -11.0537 -7.2895 -7.2895 -7.2580 -7.2580 -6.4375 -6.4375 -6.4196 -6.4196 -6.3937 -6.3937 -6.3793 -6.3793 -1.2008 -1.2008 -0.5936 -0.5936 -0.5765 -0.5765 -0.5499 -0.5499 -0.4464 -0.4464 -0.4378 -0.4378 -0.2988 -0.2988 0.0679 0.0679 0.0812 0.0812 0.8501 0.8501 0.8715 0.8715 1.1099 1.1099 1.1265 1.1265 1.4988 1.4988 1.5373 1.5373 1.5784 1.5784 1.5979 1.5979 1.6418 1.6418 5.3518 5.3518 5.3973 5.3973 5.4635 5.4635 7.9313 7.9313 8.4860 8.4860 8.4862 8.4862 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 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 ( 10586 PWs) bands (ev): -22.5698 -22.5698 -22.5668 -22.5668 -11.6485 -11.6485 -11.2136 -11.2136 -11.1201 -11.1201 -11.1137 -11.1137 -11.0982 -11.0982 -11.0774 -11.0774 -7.2830 -7.2830 -7.2547 -7.2547 -6.4259 -6.4259 -6.4155 -6.4155 -6.3868 -6.3868 -6.3784 -6.3784 -1.1595 -1.1595 -0.7356 -0.7356 -0.6655 -0.6655 -0.4103 -0.4103 -0.4004 -0.4004 -0.3679 -0.3679 -0.1056 -0.1056 -0.1029 -0.1029 0.1192 0.1192 0.8777 0.8777 0.9022 0.9022 0.9489 0.9489 1.1493 1.1493 1.3852 1.3852 1.4426 1.4426 1.4567 1.4567 1.5336 1.5336 1.7227 1.7227 5.2829 5.2829 5.5045 5.5045 5.5663 5.5663 7.9807 7.9807 8.2420 8.2420 8.6809 8.6809 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 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 ( 10607 PWs) bands (ev): -22.5688 -22.5688 -22.5678 -22.5678 -11.5940 -11.5940 -11.2688 -11.2688 -11.1628 -11.1628 -11.1385 -11.1385 -11.0755 -11.0755 -11.0613 -11.0613 -7.2590 -7.2590 -7.2503 -7.2503 -6.4001 -6.4001 -6.3867 -6.3867 -6.3797 -6.3797 -6.3691 -6.3691 -0.9992 -0.9992 -0.7834 -0.7834 -0.6205 -0.6205 -0.5483 -0.5483 -0.3310 -0.3310 -0.2692 -0.2692 -0.1343 -0.1343 0.1467 0.1467 0.1908 0.1908 0.6842 0.6842 0.7113 0.7113 0.9166 0.9166 1.0199 1.0199 1.2406 1.2406 1.2538 1.2538 1.3019 1.3019 1.4489 1.4489 1.5974 1.5974 5.3863 5.3863 5.6045 5.6045 5.6765 5.6765 7.9244 7.9244 8.5142 8.5142 9.0538 9.0538 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 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 ( 10645 PWs) bands (ev): -22.5691 -22.5691 -22.5676 -22.5676 -11.6097 -11.6097 -11.2500 -11.2500 -11.1810 -11.1810 -11.1114 -11.1114 -11.0979 -11.0979 -11.0411 -11.0411 -7.2666 -7.2666 -7.2523 -7.2523 -6.4102 -6.4102 -6.3894 -6.3894 -6.3875 -6.3875 -6.3723 -6.3723 -0.9801 -0.9801 -0.7785 -0.7785 -0.6522 -0.6522 -0.5483 -0.5483 -0.3863 -0.3863 -0.3562 -0.3562 -0.0758 -0.0758 -0.0200 -0.0200 0.2691 0.2691 0.6747 0.6747 0.8322 0.8322 0.9697 0.9697 1.0512 1.0512 1.2230 1.2230 1.3927 1.3927 1.4408 1.4408 1.5043 1.5043 1.5139 1.5139 5.4640 5.4640 5.4980 5.4980 5.5833 5.5833 8.2236 8.2236 8.3457 8.3457 8.7197 8.7197 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 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 ( 10572 PWs) bands (ev): -22.5683 -22.5683 -22.5683 -22.5683 -11.6040 -11.6040 -11.2409 -11.2409 -11.1808 -11.1808 -11.1805 -11.1805 -11.0495 -11.0495 -11.0353 -11.0353 -7.2614 -7.2614 -7.2581 -7.2581 -6.4095 -6.4095 -6.4024 -6.4024 -6.3734 -6.3734 -6.3732 -6.3732 -1.0264 -1.0264 -0.6824 -0.6824 -0.6577 -0.6577 -0.4356 -0.4356 -0.4192 -0.4192 -0.3283 -0.3283 -0.3202 -0.3202 0.2191 0.2191 0.2251 0.2251 0.5978 0.5978 0.7048 0.7048 0.7117 0.7117 1.2386 1.2386 1.3480 1.3480 1.4051 1.4051 1.4708 1.4708 1.4933 1.4933 1.5544 1.5544 5.4109 5.4109 5.5073 5.5073 5.5688 5.5688 8.3613 8.3613 8.3650 8.3650 8.9128 8.9128 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 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 ( 10607 PWs) bands (ev): -22.5688 -22.5688 -22.5678 -22.5678 -11.5940 -11.5940 -11.2688 -11.2688 -11.1628 -11.1628 -11.1385 -11.1385 -11.0755 -11.0755 -11.0613 -11.0613 -7.2590 -7.2590 -7.2503 -7.2503 -6.4001 -6.4001 -6.3867 -6.3867 -6.3797 -6.3797 -6.3691 -6.3691 -0.9992 -0.9992 -0.7834 -0.7834 -0.6205 -0.6205 -0.5483 -0.5483 -0.3310 -0.3310 -0.2692 -0.2692 -0.1343 -0.1343 0.1467 0.1467 0.1908 0.1908 0.6842 0.6842 0.7113 0.7113 0.9166 0.9166 1.0199 1.0199 1.2406 1.2406 1.2538 1.2538 1.3019 1.3019 1.4489 1.4489 1.5974 1.5974 5.3863 5.3863 5.6045 5.6045 5.6765 5.6765 7.9244 7.9244 8.5142 8.5142 9.0538 9.0538 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 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 ( 10574 PWs) bands (ev): -22.5690 -22.5690 -22.5675 -22.5675 -11.5863 -11.5863 -11.2692 -11.2692 -11.1265 -11.1265 -11.1168 -11.1168 -11.1089 -11.1089 -11.1032 -11.1032 -7.2547 -7.2547 -7.2448 -7.2448 -6.3957 -6.3957 -6.3793 -6.3793 -6.3740 -6.3740 -6.3624 -6.3624 -1.1233 -1.1233 -0.7844 -0.7844 -0.5997 -0.5997 -0.3827 -0.3827 -0.2101 -0.2101 -0.1718 -0.1718 -0.0245 -0.0245 -0.0035 -0.0035 0.2020 0.2020 0.6799 0.6799 0.7731 0.7731 0.7927 0.7927 0.8320 0.8320 1.0486 1.0486 1.0954 1.0954 1.3310 1.3310 1.4269 1.4269 1.7117 1.7117 5.2803 5.2803 5.7316 5.7316 5.7982 5.7982 7.5894 7.5894 8.6859 8.6859 9.2511 9.2511 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 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 ( 10607 PWs) bands (ev): -22.5688 -22.5688 -22.5678 -22.5678 -11.5940 -11.5940 -11.2688 -11.2688 -11.1628 -11.1628 -11.1385 -11.1385 -11.0755 -11.0755 -11.0613 -11.0613 -7.2590 -7.2590 -7.2503 -7.2503 -6.4001 -6.4001 -6.3867 -6.3867 -6.3797 -6.3797 -6.3691 -6.3691 -0.9992 -0.9992 -0.7834 -0.7834 -0.6205 -0.6205 -0.5483 -0.5483 -0.3310 -0.3310 -0.2692 -0.2692 -0.1343 -0.1343 0.1467 0.1467 0.1908 0.1908 0.6842 0.6842 0.7113 0.7113 0.9166 0.9166 1.0199 1.0199 1.2406 1.2406 1.2538 1.2538 1.3019 1.3019 1.4489 1.4489 1.5974 1.5974 5.3863 5.3863 5.6045 5.6045 5.6765 5.6765 7.9244 7.9244 8.5142 8.5142 9.0538 9.0538 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 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 ( 10645 PWs) bands (ev): -22.5691 -22.5691 -22.5676 -22.5676 -11.6097 -11.6097 -11.2500 -11.2500 -11.1810 -11.1810 -11.1114 -11.1114 -11.0979 -11.0979 -11.0411 -11.0411 -7.2666 -7.2666 -7.2523 -7.2523 -6.4102 -6.4102 -6.3894 -6.3894 -6.3875 -6.3875 -6.3723 -6.3723 -0.9801 -0.9801 -0.7785 -0.7785 -0.6522 -0.6522 -0.5483 -0.5483 -0.3863 -0.3863 -0.3562 -0.3562 -0.0758 -0.0758 -0.0200 -0.0200 0.2691 0.2691 0.6747 0.6747 0.8322 0.8322 0.9697 0.9697 1.0512 1.0512 1.2230 1.2230 1.3927 1.3927 1.4408 1.4408 1.5043 1.5043 1.5139 1.5139 5.4640 5.4640 5.4980 5.4980 5.5833 5.5833 8.2236 8.2236 8.3457 8.3457 8.7197 8.7197 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 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 ( 10640 PWs) bands (ev): -22.5683 -22.5683 -22.5683 -22.5683 -11.5747 -11.5747 -11.2940 -11.2940 -11.1556 -11.1556 -11.1198 -11.1198 -11.1049 -11.1049 -11.0617 -11.0617 -7.2504 -7.2504 -7.2491 -7.2491 -6.3836 -6.3836 -6.3824 -6.3824 -6.3748 -6.3748 -6.3715 -6.3715 -0.9448 -0.9448 -0.8165 -0.8165 -0.5674 -0.5674 -0.5338 -0.5338 -0.4855 -0.4855 -0.1889 -0.1889 0.0794 0.0794 0.1077 0.1077 0.1280 0.1280 0.7133 0.7133 0.7434 0.7434 0.8843 0.8843 1.0519 1.0519 1.0684 1.0684 1.1217 1.1217 1.2729 1.2729 1.4533 1.4533 1.4798 1.4798 5.4899 5.4899 5.5381 5.5381 5.7712 5.7712 7.8371 7.8371 8.4486 8.4486 9.7498 9.7514 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 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 3.7080 ev ! total energy = -337.02721344 Ry Harris-Foulkes estimate = -337.02721344 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -55.36832218 Ry hartree contribution = 53.36195421 Ry xc contribution = -110.41524190 Ry ewald contribution = -224.60560356 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2ZrCl6.save init_run : 1.74s CPU 1.84s WALL ( 1 calls) electrons : 46.32s CPU 46.93s WALL ( 1 calls) Called by init_run: wfcinit : 1.44s CPU 1.47s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.18s CPU 38.66s WALL ( 11 calls) sum_band : 6.90s CPU 6.99s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.18s CPU 1.21s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 299 calls) cegterg : 36.44s CPU 36.87s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.28s WALL ( 143 calls) addusdens : 0.50s CPU 0.51s WALL ( 11 calls) Called by *egterg: h_psi : 25.50s CPU 25.84s WALL ( 552 calls) s_psi : 2.41s CPU 2.45s WALL ( 552 calls) g_psi : 0.02s CPU 0.03s WALL ( 396 calls) cdiaghg : 6.94s CPU 6.89s WALL ( 526 calls) cegterg:over : 1.07s CPU 1.10s WALL ( 396 calls) cegterg:upda : 0.69s CPU 0.71s WALL ( 396 calls) cegterg:last : 0.30s CPU 0.30s WALL ( 143 calls) cdiaghg:chol : 0.33s CPU 0.31s WALL ( 526 calls) cdiaghg:inve : 0.24s CPU 0.20s WALL ( 526 calls) cdiaghg:para : 0.51s CPU 0.39s WALL ( 1052 calls) Called by h_psi: h_psi:vloc : 21.70s CPU 22.03s WALL ( 552 calls) h_psi:vnl : 3.74s CPU 3.75s WALL ( 552 calls) add_vuspsi : 2.02s CPU 1.99s WALL ( 552 calls) General routines calbec : 2.36s CPU 2.42s WALL ( 695 calls) fft : 0.12s CPU 0.13s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 25.09s CPU 25.42s WALL ( 135248 calls) interpolate : 0.06s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 15.46s CPU 15.64s WALL ( 135671 calls) PWSCF : 52.15s CPU 54.06s WALL This run was terminated on: 9:48:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=