Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:59:17 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 52 32 8 2772 1337 186 Max 53 33 9 2781 1357 195 Sum 3809 2361 641 200007 97069 13657 bravais-lattice index = 14 lattice parameter (alat) = 12.1585 a.u. unit-cell volume = 2031.3400 (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)= 12.158497 celldm(2)= 1.000000 celldm(3)= 1.130168 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 1.130168 ) 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 0.884824 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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) K 9.00 39.09830 K( 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 0.2949414), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2949414), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2949414), 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: 200007 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 97069 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 340, 156) NL pseudopotentials 1.07 Mb ( 170, 412) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2774) G-vector shells 0.01 Mb ( 1370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.24 Mb ( 340, 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 129.96020, renormalised to 130.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 92.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 13.3 secs total energy = -816.96358788 Ry Harris-Foulkes estimate = -820.27576029 Ry estimated scf accuracy < 4.41807724 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 4.3 total cpu time spent up to now is 20.4 secs total energy = -814.78654466 Ry Harris-Foulkes estimate = -822.58235146 Ry estimated scf accuracy < 23.68906390 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 3.7 total cpu time spent up to now is 25.8 secs total energy = -818.89550825 Ry Harris-Foulkes estimate = -819.74073744 Ry estimated scf accuracy < 2.58810894 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 3.0 total cpu time spent up to now is 30.4 secs total energy = -819.15274365 Ry Harris-Foulkes estimate = -819.21663222 Ry estimated scf accuracy < 0.24458122 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 8.7 total cpu time spent up to now is 39.3 secs total energy = -819.24286930 Ry Harris-Foulkes estimate = -819.26309396 Ry estimated scf accuracy < 0.06454107 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 43.4 secs total energy = -819.23972857 Ry Harris-Foulkes estimate = -819.24728381 Ry estimated scf accuracy < 0.01501449 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 5.2 total cpu time spent up to now is 50.5 secs total energy = -819.24500277 Ry Harris-Foulkes estimate = -819.24710035 Ry estimated scf accuracy < 0.00617125 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-06, avg # of iterations = 2.3 total cpu time spent up to now is 54.6 secs total energy = -819.24492089 Ry Harris-Foulkes estimate = -819.24548675 Ry estimated scf accuracy < 0.00116140 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-07, avg # of iterations = 4.0 total cpu time spent up to now is 61.0 secs total energy = -819.24552209 Ry Harris-Foulkes estimate = -819.24564997 Ry estimated scf accuracy < 0.00034304 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 3.0 total cpu time spent up to now is 65.6 secs total energy = -819.24556182 Ry Harris-Foulkes estimate = -819.24556540 Ry estimated scf accuracy < 0.00001039 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-09, avg # of iterations = 4.0 total cpu time spent up to now is 72.4 secs total energy = -819.24557544 Ry Harris-Foulkes estimate = -819.24557675 Ry estimated scf accuracy < 0.00000393 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-09, avg # of iterations = 1.5 total cpu time spent up to now is 76.3 secs total energy = -819.24557526 Ry Harris-Foulkes estimate = -819.24557564 Ry estimated scf accuracy < 0.00000087 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-10, avg # of iterations = 3.7 total cpu time spent up to now is 82.4 secs total energy = -819.24557573 Ry Harris-Foulkes estimate = -819.24557580 Ry estimated scf accuracy < 0.00000020 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs total energy = -819.24557571 Ry Harris-Foulkes estimate = -819.24557574 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-11, avg # of iterations = 3.3 total cpu time spent up to now is 92.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12175 PWs) bands (ev): -57.2563 -57.2563 -57.2560 -57.2560 -33.2890 -33.2890 -33.2884 -33.2884 -31.0004 -31.0004 -30.9995 -30.9995 -30.3967 -30.3967 -30.3946 -30.3946 -23.8170 -23.8170 -23.8122 -23.8122 -17.2249 -17.2249 -17.1029 -17.1029 -14.8576 -14.8576 -14.7353 -14.7353 -14.3736 -14.3736 -14.3474 -14.3474 -14.3368 -14.3368 -14.3012 -14.3012 -13.2422 -13.2422 -13.2382 -13.2382 -8.9758 -8.9758 -8.9378 -8.9378 -7.5178 -7.5178 -7.4825 -7.4825 -7.2736 -7.2736 -7.2278 -7.2278 -7.2192 -7.2192 -7.2172 -7.2172 -4.9995 -4.9995 -4.8639 -4.8639 -3.3075 -3.3075 -3.3041 -3.3041 -2.1748 -2.1748 -2.1474 -2.1474 -1.9552 -1.9552 -1.9464 -1.9464 -0.7544 -0.7544 -0.5348 -0.5348 -0.5312 -0.5312 -0.0438 -0.0438 0.2141 0.2141 0.2560 0.2560 0.3084 0.3084 0.3570 0.3570 0.4341 0.4341 0.7692 0.7692 0.7830 0.7830 1.0319 1.0319 1.1176 1.1176 1.2985 1.2985 1.3519 1.3519 1.3854 1.3854 1.6709 1.6709 2.4324 2.4324 2.4744 2.4744 2.5143 2.5143 2.5365 2.5365 3.0890 3.0890 3.0954 3.0954 3.1446 3.1446 3.1674 3.1674 3.1773 3.1773 3.2423 3.2423 3.2856 3.2856 6.1953 6.1953 6.4452 6.4452 6.9864 6.9864 7.0867 7.0867 7.0998 7.0998 7.1922 7.1922 8.4703 8.4703 8.5797 8.5797 9.3507 9.3507 9.8621 9.8621 10.1331 10.1331 10.9337 10.9337 11.9758 11.9758 11.9873 11.9924 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 0.2949 ( 12179 PWs) bands (ev): -57.2563 -57.2563 -57.2560 -57.2560 -33.2889 -33.2889 -33.2884 -33.2884 -31.0004 -31.0004 -30.9995 -30.9995 -30.3967 -30.3967 -30.3946 -30.3946 -23.8169 -23.8169 -23.8121 -23.8121 -17.2275 -17.2275 -17.1055 -17.1055 -14.8522 -14.8522 -14.7301 -14.7301 -14.3735 -14.3735 -14.3473 -14.3473 -14.3368 -14.3368 -14.3012 -14.3012 -13.2366 -13.2366 -13.2326 -13.2326 -8.9960 -8.9960 -8.9709 -8.9709 -7.5212 -7.5212 -7.4867 -7.4867 -7.2748 -7.2748 -7.2367 -7.2367 -7.2254 -7.2254 -7.2201 -7.2201 -4.9997 -4.9997 -4.8603 -4.8603 -3.3169 -3.3169 -3.3160 -3.3160 -2.1716 -2.1716 -2.1448 -2.1448 -1.9535 -1.9535 -1.9440 -1.9440 -0.5467 -0.5467 -0.5298 -0.5298 -0.2069 -0.2069 0.0406 0.0406 0.2427 0.2427 0.3169 0.3169 0.3560 0.3560 0.4322 0.4322 0.4335 0.4335 0.7667 0.7667 0.7801 0.7801 1.0147 1.0147 1.0293 1.0293 1.2215 1.2215 1.3551 1.3551 1.3886 1.3886 1.6712 1.6712 2.4867 2.4867 2.5208 2.5208 2.5264 2.5264 2.5640 2.5640 2.5931 2.5931 2.7149 2.7149 2.9543 2.9543 3.0092 3.0092 3.1899 3.1899 3.2565 3.2565 3.2850 3.2850 6.1952 6.1952 6.4424 6.4424 6.9177 6.9177 7.0161 7.0161 7.0477 7.0477 7.1384 7.1384 8.4646 8.4646 8.6147 8.6147 9.7182 9.7182 10.1812 10.1812 10.5064 10.5064 10.9592 10.9592 11.7704 11.7705 12.1932 12.1954 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 ( 12118 PWs) bands (ev): -57.2560 -57.2560 -57.2560 -57.2560 -33.2888 -33.2888 -33.2885 -33.2885 -31.0002 -31.0002 -30.9998 -30.9998 -30.3963 -30.3963 -30.3952 -30.3952 -23.8157 -23.8157 -23.8133 -23.8133 -17.1400 -17.1400 -17.0748 -17.0748 -14.7970 -14.7970 -14.6880 -14.6880 -14.5322 -14.5322 -14.5080 -14.5080 -14.3496 -14.3496 -14.3286 -14.3286 -13.2414 -13.2414 -13.2389 -13.2389 -9.0005 -9.0005 -8.9830 -8.9830 -7.4884 -7.4884 -7.4712 -7.4712 -7.2401 -7.2401 -7.2253 -7.2253 -7.2025 -7.2025 -7.1864 -7.1864 -4.7409 -4.7409 -4.6734 -4.6734 -2.9280 -2.9280 -2.9166 -2.9166 -2.1553 -2.1553 -2.1243 -2.1243 -2.0436 -2.0436 -1.9970 -1.9970 -0.7491 -0.7491 -0.6230 -0.6230 -0.3189 -0.3189 -0.2706 -0.2706 -0.2423 -0.2423 0.0420 0.0420 0.0712 0.0712 0.3546 0.3546 0.4232 0.4232 0.5051 0.5051 0.5637 0.5637 0.7401 0.7401 1.4214 1.4214 1.4773 1.4773 1.5171 1.5171 1.5771 1.5771 1.7612 1.7612 2.1349 2.1349 2.2690 2.2690 2.4014 2.4014 2.5397 2.5397 2.8655 2.8655 2.9194 2.9194 2.9264 2.9264 3.1561 3.1561 3.1896 3.1896 3.2185 3.2185 3.2548 3.2548 6.0644 6.0644 6.2079 6.2079 6.9384 6.9384 6.9977 6.9977 7.1136 7.1136 7.1617 7.1617 8.9685 8.9685 9.0313 9.0313 10.1444 10.1444 10.2350 10.2350 10.3570 10.3570 11.4300 11.4300 11.6671 11.6671 12.1230 12.1230 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 0.1769 0.1769 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 0.2949 ( 12130 PWs) bands (ev): -57.2561 -57.2561 -57.2560 -57.2560 -33.2888 -33.2888 -33.2885 -33.2885 -31.0002 -31.0002 -30.9998 -30.9998 -30.3963 -30.3963 -30.3953 -30.3953 -23.8156 -23.8156 -23.8133 -23.8133 -17.1426 -17.1426 -17.0775 -17.0775 -14.7928 -14.7928 -14.6831 -14.6831 -14.5316 -14.5316 -14.5066 -14.5066 -14.3496 -14.3496 -14.3286 -14.3286 -13.2357 -13.2357 -13.2333 -13.2333 -9.0242 -9.0242 -9.0124 -9.0124 -7.4931 -7.4931 -7.4760 -7.4760 -7.2451 -7.2451 -7.2327 -7.2327 -7.2071 -7.2071 -7.1892 -7.1892 -4.7388 -4.7388 -4.6693 -4.6693 -2.9354 -2.9354 -2.9216 -2.9216 -2.1525 -2.1525 -2.1219 -2.1219 -2.0413 -2.0413 -1.9902 -1.9902 -0.5436 -0.5436 -0.3752 -0.3752 -0.3161 -0.3161 -0.2792 -0.2792 -0.2372 -0.2372 0.0771 0.0771 0.1231 0.1231 0.4203 0.4203 0.4953 0.4953 0.5202 0.5202 0.6262 0.6262 0.7496 0.7496 1.4141 1.4141 1.4247 1.4247 1.4736 1.4736 1.5781 1.5781 1.7579 1.7579 2.0814 2.0814 2.1654 2.1654 2.4109 2.4109 2.5978 2.5978 2.7049 2.7049 2.7597 2.7597 2.8499 2.8499 2.9004 2.9004 2.9903 2.9903 3.1768 3.1768 3.2197 3.2197 6.0528 6.0528 6.1964 6.1964 6.8510 6.8510 6.9187 6.9187 7.0509 7.0509 7.1068 7.1068 8.9820 8.9820 9.0714 9.0714 10.4283 10.4283 10.6599 10.6599 10.8578 10.8578 11.4710 11.4711 11.8466 11.8466 11.9657 11.9657 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 0.3351 0.3351 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 ( 12112 PWs) bands (ev): -57.2560 -57.2560 -57.2559 -57.2559 -33.2887 -33.2887 -33.2886 -33.2886 -31.0002 -31.0002 -31.0000 -31.0000 -30.3962 -30.3962 -30.3957 -30.3957 -23.8150 -23.8150 -23.8139 -23.8139 -17.0634 -17.0634 -17.0283 -17.0283 -14.7711 -14.7711 -14.6484 -14.6484 -14.6147 -14.6147 -14.5021 -14.5021 -14.4863 -14.4863 -14.4408 -14.4408 -13.2417 -13.2417 -13.2389 -13.2389 -9.0297 -9.0297 -9.0215 -9.0215 -7.4646 -7.4646 -7.4536 -7.4536 -7.2171 -7.2171 -7.2126 -7.2126 -7.1774 -7.1774 -7.1666 -7.1666 -4.4035 -4.4035 -4.3668 -4.3668 -2.6888 -2.6888 -2.6556 -2.6556 -2.2511 -2.2511 -2.0612 -2.0612 -1.9784 -1.9784 -1.9258 -1.9258 -0.8426 -0.8426 -0.7217 -0.7217 -0.3803 -0.3803 -0.3506 -0.3506 -0.2714 -0.2714 -0.1819 -0.1819 -0.0962 -0.0962 0.0050 0.0050 0.0958 0.0958 0.5829 0.5829 0.6892 0.6892 0.9491 0.9491 1.0503 1.0503 1.2503 1.2503 1.5218 1.5218 1.6807 1.6807 1.8109 1.8109 2.0098 2.0098 2.3064 2.3064 2.3877 2.3877 2.4910 2.4910 2.7046 2.7046 2.8191 2.8191 2.8612 2.8612 3.0622 3.0622 3.1162 3.1162 3.1891 3.1891 3.2214 3.2214 5.9063 5.9063 5.9992 5.9992 6.8606 6.8606 6.8784 6.8784 7.1068 7.1068 7.1415 7.1415 9.7613 9.7613 9.7887 9.7887 10.3371 10.3371 10.4012 10.4012 10.7433 10.7433 11.8188 11.8188 11.9736 11.9736 12.0504 12.0504 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 0.9630 0.9630 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 0.2949 ( 12109 PWs) bands (ev): -57.2560 -57.2560 -57.2559 -57.2559 -33.2887 -33.2887 -33.2886 -33.2886 -31.0002 -31.0002 -30.9999 -30.9999 -30.3962 -30.3962 -30.3957 -30.3957 -23.8150 -23.8150 -23.8138 -23.8138 -17.0661 -17.0661 -17.0310 -17.0310 -14.7683 -14.7683 -14.6443 -14.6443 -14.6146 -14.6146 -14.5017 -14.5017 -14.4836 -14.4836 -14.4394 -14.4394 -13.2360 -13.2360 -13.2333 -13.2333 -9.0549 -9.0549 -9.0494 -9.0494 -7.4708 -7.4708 -7.4589 -7.4589 -7.2248 -7.2248 -7.2206 -7.2206 -7.1798 -7.1798 -7.1686 -7.1686 -4.3952 -4.3952 -4.3571 -4.3571 -2.6974 -2.6974 -2.6601 -2.6601 -2.2465 -2.2465 -2.0549 -2.0549 -1.9724 -1.9724 -1.9265 -1.9265 -0.7024 -0.7024 -0.5603 -0.5603 -0.4146 -0.4146 -0.3843 -0.3843 -0.2533 -0.2533 -0.1740 -0.1740 0.0572 0.0572 0.1360 0.1360 0.1591 0.1591 0.5846 0.5846 0.7600 0.7600 0.9768 0.9768 1.0764 1.0764 1.2740 1.2740 1.4560 1.4560 1.6283 1.6283 1.7942 1.7942 1.9451 1.9451 2.3554 2.3554 2.3762 2.3762 2.3874 2.3874 2.7057 2.7057 2.7344 2.7344 2.8084 2.8084 2.8459 2.8459 2.9496 2.9496 3.0170 3.0170 3.0828 3.0828 5.9037 5.9037 5.9962 5.9962 6.7896 6.7896 6.8108 6.8108 7.0152 7.0152 7.0537 7.0537 9.7585 9.7585 9.8044 9.8044 10.7680 10.7680 10.8741 10.8741 11.1284 11.1284 11.8465 11.8465 12.0240 12.0240 12.1571 12.1572 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 0.9700 0.9700 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 6.0435 ev ! total energy = -819.24557573 Ry Harris-Foulkes estimate = -819.24557574 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -535.72612456 Ry hartree contribution = 320.46220651 Ry xc contribution = -167.46265309 Ry ewald contribution = -436.51836119 Ry smearing contrib. (-TS) = -0.00064341 Ry convergence has been achieved in 15 iterations Writing output data file KMoPClO5.save init_run : 2.14s CPU 2.26s WALL ( 1 calls) electrons : 84.35s CPU 85.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.48s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 70.20s CPU 70.87s WALL ( 15 calls) sum_band : 10.86s CPU 10.99s WALL ( 15 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.14s CPU 0.14s WALL ( 16 calls) newd : 3.09s CPU 3.12s WALL ( 16 calls) mix_rho : 0.12s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 186 calls) cegterg : 68.60s CPU 69.22s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.04s WALL ( 90 calls) addusdens : 2.31s CPU 2.32s WALL ( 15 calls) Called by *egterg: h_psi : 37.47s CPU 38.07s WALL ( 426 calls) s_psi : 4.58s CPU 4.58s WALL ( 426 calls) g_psi : 0.06s CPU 0.05s WALL ( 330 calls) cdiaghg : 20.48s CPU 20.51s WALL ( 420 calls) cegterg:over : 2.99s CPU 3.03s WALL ( 330 calls) cegterg:upda : 1.94s CPU 1.98s WALL ( 330 calls) cegterg:last : 0.74s CPU 0.75s WALL ( 90 calls) cdiaghg:chol : 0.92s CPU 0.93s WALL ( 420 calls) cdiaghg:inve : 0.69s CPU 0.72s WALL ( 420 calls) cdiaghg:para : 1.55s CPU 1.47s WALL ( 840 calls) Called by h_psi: h_psi:vloc : 29.92s CPU 30.42s WALL ( 426 calls) h_psi:vnl : 7.46s CPU 7.57s WALL ( 426 calls) add_vuspsi : 3.91s CPU 3.90s WALL ( 426 calls) General routines calbec : 4.88s CPU 5.00s WALL ( 516 calls) fft : 0.40s CPU 0.41s WALL ( 480 calls) ffts : 0.07s CPU 0.05s WALL ( 124 calls) fftw : 34.04s CPU 34.55s WALL ( 181304 calls) interpolate : 0.18s CPU 0.17s WALL ( 124 calls) Parallel routines fft_scatter : 23.82s CPU 23.93s WALL ( 181908 calls) PWSCF : 1m32.94s CPU 1m35.83s WALL This run was terminated on: 10: 0:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=