Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:13:27 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 32 8 2867 1376 190 Max 54 33 9 2871 1407 199 Sum 3833 2361 641 206625 100119 14033 bravais-lattice index = 14 lattice parameter (alat) = 12.1982 a.u. unit-cell volume = 2097.9623 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 12.198181 celldm(2)= 1.000000 celldm(3)= 1.155879 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.155879 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.865142 ) 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 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 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. # 5 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Mo 14.00 95.94000 Mo( 1.00) Rb 9.00 85.46780 Rb( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2883808), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2883808), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2883808), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 206625 G-vectors FFT dimensions: ( 72, 72, 81) Smooth grid: 100119 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 350, 156) NL pseudopotentials 1.10 Mb ( 175, 412) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2870) G-vector shells 0.01 Mb ( 1432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.33 Mb ( 350, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 1.96 Mb ( 412, 2, 156) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 129.95217, renormalised to 130.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 93.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 14.4 secs total energy = -817.60912422 Ry Harris-Foulkes estimate = -821.07814232 Ry estimated scf accuracy < 4.59572142 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 4.3 total cpu time spent up to now is 22.2 secs total energy = -815.08636393 Ry Harris-Foulkes estimate = -823.99049112 Ry estimated scf accuracy < 28.27900938 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-03, avg # of iterations = 3.7 total cpu time spent up to now is 28.0 secs total energy = -819.70558675 Ry Harris-Foulkes estimate = -820.63364720 Ry estimated scf accuracy < 2.88030956 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.0 total cpu time spent up to now is 32.8 secs total energy = -819.97362853 Ry Harris-Foulkes estimate = -820.04386801 Ry estimated scf accuracy < 0.27812387 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 8.2 total cpu time spent up to now is 42.2 secs total energy = -820.08089645 Ry Harris-Foulkes estimate = -820.10330615 Ry estimated scf accuracy < 0.07421546 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.71E-05, avg # of iterations = 5.5 total cpu time spent up to now is 47.9 secs total energy = -820.07674180 Ry Harris-Foulkes estimate = -820.08582096 Ry estimated scf accuracy < 0.01845377 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 7.0 total cpu time spent up to now is 56.4 secs total energy = -820.08256506 Ry Harris-Foulkes estimate = -820.08570570 Ry estimated scf accuracy < 0.00997458 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-06, avg # of iterations = 1.5 total cpu time spent up to now is 60.4 secs total energy = -820.08255144 Ry Harris-Foulkes estimate = -820.08334695 Ry estimated scf accuracy < 0.00179576 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 4.2 total cpu time spent up to now is 67.6 secs total energy = -820.08341769 Ry Harris-Foulkes estimate = -820.08356316 Ry estimated scf accuracy < 0.00043218 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-07, avg # of iterations = 2.0 total cpu time spent up to now is 71.9 secs total energy = -820.08345273 Ry Harris-Foulkes estimate = -820.08346339 Ry estimated scf accuracy < 0.00002853 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 4.0 total cpu time spent up to now is 79.5 secs total energy = -820.08347994 Ry Harris-Foulkes estimate = -820.08348307 Ry estimated scf accuracy < 0.00000943 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 83.8 secs total energy = -820.08347964 Ry Harris-Foulkes estimate = -820.08348046 Ry estimated scf accuracy < 0.00000233 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 3.2 total cpu time spent up to now is 89.9 secs total energy = -820.08348037 Ry Harris-Foulkes estimate = -820.08348038 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 2.8 total cpu time spent up to now is 95.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12543 PWs) bands (ev): -57.2295 -57.2295 -57.2293 -57.2293 -33.1848 -33.1848 -33.1842 -33.1842 -30.8842 -30.8842 -30.8833 -30.8833 -30.3670 -30.3670 -30.3651 -30.3651 -20.0692 -20.0692 -20.0557 -20.0557 -16.9074 -16.9074 -16.7832 -16.7832 -14.6926 -14.6926 -14.5663 -14.5663 -14.1551 -14.1551 -14.1300 -14.1300 -14.1206 -14.1206 -14.0870 -14.0870 -13.0557 -13.0557 -13.0509 -13.0509 -8.8538 -8.8538 -8.8300 -8.8300 -4.8809 -4.8809 -4.8497 -4.8497 -4.7950 -4.7950 -4.6953 -4.6953 -4.0895 -4.0895 -4.0005 -4.0005 -3.9680 -3.9680 -3.9215 -3.9215 -3.0565 -3.0565 -3.0440 -3.0440 -1.9841 -1.9841 -1.9542 -1.9542 -1.7467 -1.7467 -1.7429 -1.7429 -0.5476 -0.5476 -0.2993 -0.2993 -0.2625 -0.2625 0.0301 0.0301 0.3887 0.3887 0.5097 0.5097 0.5582 0.5582 0.7601 0.7601 0.8326 0.8326 1.0358 1.0358 1.0600 1.0600 1.1636 1.1636 1.3474 1.3474 1.5093 1.5093 1.5147 1.5147 1.5419 1.5419 1.9046 1.9046 2.6228 2.6228 2.6483 2.6483 2.6630 2.6630 2.6877 2.6877 3.1069 3.1069 3.2095 3.2095 3.2950 3.2950 3.3378 3.3378 3.3450 3.3450 3.3715 3.3715 3.3739 3.3739 6.2271 6.2271 6.4121 6.4121 6.8906 6.8906 6.9914 6.9914 6.9982 6.9982 7.0903 7.0903 8.4040 8.4040 8.4939 8.4939 9.4084 9.4084 9.6225 9.6225 9.8811 9.8811 10.7964 10.7964 11.9328 11.9338 11.9434 12.0081 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 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 0.2884 ( 12564 PWs) bands (ev): -57.2297 -57.2297 -57.2293 -57.2293 -33.1848 -33.1848 -33.1842 -33.1842 -30.8842 -30.8842 -30.8833 -30.8833 -30.3671 -30.3671 -30.3651 -30.3651 -20.0686 -20.0686 -20.0552 -20.0552 -16.9120 -16.9120 -16.7874 -16.7874 -14.6859 -14.6859 -14.5601 -14.5601 -14.1550 -14.1550 -14.1299 -14.1299 -14.1206 -14.1206 -14.0870 -14.0870 -13.0520 -13.0520 -13.0472 -13.0472 -8.8657 -8.8657 -8.8538 -8.8538 -4.9227 -4.9227 -4.9061 -4.9061 -4.7449 -4.7449 -4.6915 -4.6915 -4.0988 -4.0988 -3.9903 -3.9903 -3.9561 -3.9561 -3.9274 -3.9274 -3.0885 -3.0885 -3.0783 -3.0783 -1.9550 -1.9550 -1.9362 -1.9362 -1.7421 -1.7421 -1.7292 -1.7292 -0.3374 -0.3374 -0.2980 -0.2980 -0.0272 -0.0272 0.1936 0.1936 0.4997 0.4997 0.5570 0.5570 0.6174 0.6174 0.7593 0.7593 0.8320 0.8320 1.0313 1.0313 1.0557 1.0557 1.1614 1.1614 1.1982 1.1982 1.3777 1.3777 1.5086 1.5086 1.5405 1.5405 1.9049 1.9049 2.6154 2.6154 2.6276 2.6276 2.6365 2.6365 2.6981 2.6981 2.6981 2.6981 2.8168 2.8168 3.2248 3.2248 3.2655 3.2655 3.3638 3.3638 3.3729 3.3729 3.4422 3.4422 6.2272 6.2272 6.4092 6.4092 6.8451 6.8451 6.9431 6.9431 6.9631 6.9631 7.0553 7.0553 8.3933 8.3933 8.5406 8.5406 9.6537 9.6537 9.9826 9.9826 10.4099 10.4099 10.8225 10.8225 11.6033 11.6033 12.1556 12.1586 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 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 ( 12530 PWs) bands (ev): -57.2294 -57.2294 -57.2294 -57.2294 -33.1846 -33.1846 -33.1843 -33.1843 -30.8840 -30.8840 -30.8836 -30.8836 -30.3667 -30.3667 -30.3657 -30.3657 -20.0655 -20.0655 -20.0588 -20.0588 -16.8236 -16.8236 -16.7572 -16.7572 -14.6224 -14.6224 -14.5186 -14.5186 -14.3136 -14.3136 -14.2953 -14.2953 -14.1325 -14.1325 -14.1128 -14.1128 -13.0543 -13.0543 -13.0515 -13.0515 -8.8663 -8.8663 -8.8550 -8.8550 -4.8348 -4.8348 -4.7907 -4.7907 -4.6154 -4.6154 -4.5370 -4.5370 -4.0142 -4.0142 -3.9680 -3.9680 -3.9443 -3.9443 -3.8968 -3.8968 -2.7190 -2.7190 -2.7046 -2.7046 -1.9569 -1.9569 -1.9111 -1.9111 -1.8409 -1.8409 -1.7804 -1.7804 -0.5102 -0.5102 -0.3478 -0.3478 -0.1054 -0.1054 0.1247 0.1247 0.1473 0.1473 0.1669 0.1669 0.2646 0.2646 0.5369 0.5369 0.7138 0.7138 0.8227 0.8227 0.8732 0.8732 0.8781 0.8781 1.5956 1.5956 1.7053 1.7053 1.7436 1.7436 1.7932 1.7932 1.8726 1.8726 2.2483 2.2483 2.3330 2.3330 2.5095 2.5095 2.7491 2.7491 3.0088 3.0088 3.0641 3.0641 3.0763 3.0763 3.1888 3.1888 3.2491 3.2491 3.3620 3.3620 3.3855 3.3855 6.0831 6.0831 6.1939 6.1939 6.8200 6.8200 6.8794 6.8794 7.0125 7.0125 7.0568 7.0568 8.8760 8.8760 8.9248 8.9248 9.9603 9.9603 10.0336 10.0336 10.2815 10.2815 11.3555 11.3556 11.8013 11.8013 12.0396 12.0396 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 0.1796 0.1796 0.0001 0.0001 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 0.2884 ( 12541 PWs) bands (ev): -57.2295 -57.2295 -57.2294 -57.2294 -33.1847 -33.1847 -33.1844 -33.1844 -30.8841 -30.8841 -30.8836 -30.8836 -30.3667 -30.3667 -30.3657 -30.3657 -20.0650 -20.0650 -20.0583 -20.0583 -16.8280 -16.8280 -16.7615 -16.7615 -14.6168 -14.6168 -14.5125 -14.5125 -14.3132 -14.3132 -14.2942 -14.2942 -14.1324 -14.1324 -14.1128 -14.1128 -13.0506 -13.0506 -13.0479 -13.0479 -8.8815 -8.8815 -8.8758 -8.8758 -4.8685 -4.8685 -4.8340 -4.8340 -4.5995 -4.5995 -4.5422 -4.5422 -4.0157 -4.0157 -3.9572 -3.9572 -3.9387 -3.9387 -3.8965 -3.8965 -2.7323 -2.7323 -2.7159 -2.7159 -1.9350 -1.9350 -1.8992 -1.8992 -1.8273 -1.8273 -1.7641 -1.7641 -0.3219 -0.3219 -0.1681 -0.1681 -0.1067 -0.1067 0.1132 0.1132 0.1517 0.1517 0.2600 0.2600 0.2897 0.2897 0.6893 0.6893 0.7806 0.7806 0.8222 0.8222 0.8719 0.8719 0.8935 0.8935 1.5953 1.5953 1.6077 1.6077 1.6697 1.6697 1.7940 1.7940 1.8693 1.8693 2.1699 2.1699 2.2290 2.2290 2.5032 2.5032 2.7464 2.7464 2.8220 2.8220 2.8705 2.8705 3.0273 3.0273 3.0550 3.0550 3.1198 3.1198 3.3635 3.3635 3.3892 3.3892 6.0744 6.0744 6.1851 6.1851 6.7533 6.7533 6.8177 6.8177 6.9696 6.9696 7.0194 7.0194 8.8900 8.8900 8.9731 8.9731 10.2420 10.2420 10.3859 10.3859 10.8475 10.8475 11.4072 11.4072 11.8315 11.8315 11.9907 11.9908 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 0.2928 0.2928 0.0001 0.0001 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 ( 12510 PWs) bands (ev): -57.2294 -57.2294 -57.2293 -57.2293 -33.1846 -33.1846 -33.1844 -33.1844 -30.8840 -30.8840 -30.8837 -30.8837 -30.3666 -30.3666 -30.3661 -30.3661 -20.0635 -20.0635 -20.0602 -20.0602 -16.7483 -16.7483 -16.7125 -16.7125 -14.5805 -14.5805 -14.4736 -14.4736 -14.3908 -14.3908 -14.2994 -14.2994 -14.2715 -14.2715 -14.2318 -14.2318 -13.0541 -13.0541 -13.0514 -13.0514 -8.8822 -8.8822 -8.8769 -8.8769 -4.7935 -4.7935 -4.7672 -4.7672 -4.3312 -4.3312 -4.2880 -4.2880 -3.9564 -3.9564 -3.9351 -3.9351 -3.9169 -3.9169 -3.8862 -3.8862 -2.4687 -2.4687 -2.4296 -2.4296 -2.0282 -2.0282 -1.8176 -1.8176 -1.8063 -1.8063 -1.7435 -1.7435 -0.5785 -0.5785 -0.4446 -0.4446 -0.0244 -0.0244 0.0205 0.0205 0.0848 0.0848 0.1738 0.1738 0.1921 0.1921 0.2046 0.2046 0.2338 0.2338 0.7162 0.7162 0.9050 0.9050 1.1391 1.1391 1.2436 1.2436 1.4691 1.4691 1.6853 1.6853 1.9112 1.9112 1.9799 1.9799 2.0997 2.0997 2.4406 2.4406 2.4639 2.4639 2.5858 2.5858 2.8524 2.8524 2.9508 2.9508 2.9562 2.9562 3.1780 3.1780 3.2089 3.2089 3.2377 3.2377 3.2723 3.2723 5.9162 5.9162 5.9934 5.9934 6.7374 6.7374 6.7528 6.7528 6.9887 6.9887 7.0246 7.0246 9.6583 9.6583 9.6751 9.6751 10.0259 10.0259 10.0671 10.0671 10.8812 10.8812 11.7650 11.7650 12.0318 12.0318 12.2540 12.2540 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 0.9938 0.9938 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 0.2884 ( 12506 PWs) bands (ev): -57.2294 -57.2294 -57.2293 -57.2293 -33.1846 -33.1846 -33.1844 -33.1844 -30.8840 -30.8840 -30.8838 -30.8838 -30.3666 -30.3666 -30.3661 -30.3661 -20.0630 -20.0630 -20.0597 -20.0597 -16.7527 -16.7527 -16.7168 -16.7168 -14.5763 -14.5763 -14.4679 -14.4679 -14.3907 -14.3907 -14.2968 -14.2968 -14.2713 -14.2713 -14.2308 -14.2308 -13.0504 -13.0504 -13.0478 -13.0478 -8.8991 -8.8991 -8.8964 -8.8964 -4.8314 -4.8314 -4.7973 -4.7973 -4.3663 -4.3663 -4.3232 -4.3232 -3.9334 -3.9334 -3.8936 -3.8936 -3.8825 -3.8825 -3.8750 -3.8750 -2.4802 -2.4802 -2.4407 -2.4407 -2.0118 -2.0118 -1.8063 -1.8063 -1.7902 -1.7902 -1.7363 -1.7363 -0.4637 -0.4637 -0.3394 -0.3394 -0.0344 -0.0344 0.0112 0.0112 0.0559 0.0559 0.2090 0.2090 0.2975 0.2975 0.3080 0.3080 0.3333 0.3333 0.7173 0.7173 0.9786 0.9786 1.1872 1.1872 1.2856 1.2856 1.4945 1.4945 1.6155 1.6155 1.8324 1.8324 1.9282 1.9282 2.0328 2.0328 2.4406 2.4406 2.4567 2.4567 2.4723 2.4723 2.8232 2.8232 2.8668 2.8668 2.9190 2.9190 2.9877 2.9877 3.0677 3.0677 3.1562 3.1562 3.1967 3.1967 5.9122 5.9122 5.9893 5.9893 6.6839 6.6839 6.7017 6.7017 6.9158 6.9158 6.9540 6.9540 9.6540 9.6540 9.6934 9.6934 10.4278 10.4278 10.4953 10.4953 11.3025 11.3025 11.8160 11.8160 12.1324 12.1325 12.1743 12.1745 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 0.9954 0.9954 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 6.0624 ev ! total energy = -820.08348037 Ry Harris-Foulkes estimate = -820.08348038 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -525.44122772 Ry hartree contribution = 316.76142245 Ry xc contribution = -183.31822863 Ry ewald contribution = -428.08491888 Ry smearing contrib. (-TS) = -0.00052759 Ry convergence has been achieved in 14 iterations Writing output data file RbMoPClO5.save init_run : 2.41s CPU 2.52s WALL ( 1 calls) electrons : 86.60s CPU 87.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.59s CPU 1.62s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 72.56s CPU 73.08s WALL ( 14 calls) sum_band : 10.74s CPU 10.87s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.16s CPU 0.16s WALL ( 15 calls) newd : 3.03s CPU 3.07s WALL ( 15 calls) mix_rho : 0.12s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 174 calls) cegterg : 70.97s CPU 71.47s WALL ( 84 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.96s WALL ( 84 calls) addusdens : 2.34s CPU 2.34s WALL ( 14 calls) Called by *egterg: h_psi : 37.33s CPU 37.84s WALL ( 423 calls) s_psi : 4.12s CPU 4.11s WALL ( 423 calls) g_psi : 0.07s CPU 0.05s WALL ( 333 calls) cdiaghg : 23.51s CPU 23.61s WALL ( 417 calls) cegterg:over : 2.93s CPU 2.96s WALL ( 333 calls) cegterg:upda : 2.09s CPU 2.04s WALL ( 333 calls) cegterg:last : 0.70s CPU 0.71s WALL ( 84 calls) cdiaghg:chol : 0.88s CPU 0.92s WALL ( 417 calls) cdiaghg:inve : 0.78s CPU 0.73s WALL ( 417 calls) cdiaghg:para : 1.54s CPU 1.58s WALL ( 834 calls) Called by h_psi: h_psi:vloc : 30.22s CPU 30.67s WALL ( 423 calls) h_psi:vnl : 7.04s CPU 7.09s WALL ( 423 calls) add_vuspsi : 3.54s CPU 3.59s WALL ( 423 calls) General routines calbec : 4.74s CPU 4.75s WALL ( 507 calls) fft : 0.47s CPU 0.48s WALL ( 449 calls) ffts : 0.05s CPU 0.05s WALL ( 116 calls) fftw : 34.24s CPU 34.91s WALL ( 168348 calls) interpolate : 0.18s CPU 0.20s WALL ( 116 calls) Parallel routines fft_scatter : 24.93s CPU 25.14s WALL ( 168913 calls) PWSCF : 1m36.02s CPU 1m38.98s WALL This run was terminated on: 10:15: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=