Program PWSCF v.5.4.0 starts on 7Apr2017 at 11:54:29 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 18 11 3 1198 623 91 Max 19 12 4 1208 652 106 Sum 1305 845 241 86765 45725 7027 bravais-lattice index = 14 lattice parameter (alat) = 7.6710 a.u. unit-cell volume = 1119.6574 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 7.670965 celldm(2)= 1.000000 celldm(3)= 2.480477 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 2.480477 ) 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 0.403148 ) PseudoPot. # 1 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. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 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 Rb 9.00 85.46780 Rb( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1343828), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1343828), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1343828), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1343828), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1343828), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1343828), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 86765 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 45725 G-vectors FFT dimensions: ( 36, 36, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 196, 86) NL pseudopotentials 0.41 Mb ( 98, 272) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1208) G-vector shells 0.00 Mb ( 613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 196, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.96300, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.3 secs total energy = -694.70676769 Ry Harris-Foulkes estimate = -694.85623393 Ry estimated scf accuracy < 0.24418464 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 4.1 total cpu time spent up to now is 22.0 secs total energy = -694.68311659 Ry Harris-Foulkes estimate = -694.84529660 Ry estimated scf accuracy < 0.33282959 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 4.8 total cpu time spent up to now is 28.1 secs total energy = -694.75339059 Ry Harris-Foulkes estimate = -694.83086560 Ry estimated scf accuracy < 0.26152948 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.9 total cpu time spent up to now is 33.0 secs total energy = -694.78701089 Ry Harris-Foulkes estimate = -694.78765325 Ry estimated scf accuracy < 0.00196302 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-06, avg # of iterations = 7.5 total cpu time spent up to now is 41.6 secs total energy = -694.78788603 Ry Harris-Foulkes estimate = -694.78845460 Ry estimated scf accuracy < 0.00131327 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 2.0 total cpu time spent up to now is 47.0 secs total energy = -694.78809423 Ry Harris-Foulkes estimate = -694.78812049 Ry estimated scf accuracy < 0.00010846 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.9 total cpu time spent up to now is 51.7 secs total energy = -694.78810000 Ry Harris-Foulkes estimate = -694.78810580 Ry estimated scf accuracy < 0.00001630 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 3.1 total cpu time spent up to now is 56.7 secs total energy = -694.78810390 Ry Harris-Foulkes estimate = -694.78810413 Ry estimated scf accuracy < 0.00000120 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.2 total cpu time spent up to now is 61.9 secs total energy = -694.78810409 Ry Harris-Foulkes estimate = -694.78810413 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 3.8 total cpu time spent up to now is 67.1 secs total energy = -694.78810412 Ry Harris-Foulkes estimate = -694.78810413 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 2.2 total cpu time spent up to now is 71.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5733 PWs) bands (ev): -19.7045 -19.7045 -4.6477 -4.6477 -4.4894 -4.4894 -3.8505 -3.8505 -3.3811 -3.3811 -3.1034 -3.1034 -2.9531 -2.9531 -0.4450 -0.4450 -0.1671 -0.1671 -0.1331 -0.1331 -0.1081 -0.1081 -0.0396 -0.0396 -0.0140 -0.0140 0.0017 0.0017 0.1314 0.1314 0.1448 0.1448 0.3740 0.3740 0.4354 0.4354 0.4563 0.4563 0.4625 0.4625 0.4978 0.4978 0.5434 0.5434 0.6537 0.6537 0.7063 0.7063 0.7075 0.7075 0.8856 0.8856 0.8992 0.8992 2.9878 2.9878 4.6344 4.6344 4.6547 4.6547 4.6559 4.6559 5.8248 5.8248 5.8498 5.8498 7.3895 7.3895 7.4369 7.4369 7.4519 7.4519 7.6033 7.6033 8.8202 8.8202 9.0438 9.0438 9.1763 9.1763 10.2888 10.2888 10.5992 10.5992 11.6018 11.6023 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 0.9987 0.9987 0.9962 0.9962 0.0039 0.0039 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 0.1344 ( 5692 PWs) bands (ev): -19.7045 -19.7045 -4.7523 -4.7523 -4.3314 -4.3314 -3.7676 -3.7676 -3.4466 -3.4466 -3.3811 -3.3811 -2.7443 -2.7443 -0.4463 -0.4463 -0.1688 -0.1688 -0.1331 -0.1331 -0.1081 -0.1081 -0.0308 -0.0308 -0.0184 -0.0184 0.0039 0.0039 0.1067 0.1067 0.1467 0.1467 0.4047 0.4047 0.4551 0.4551 0.4564 0.4564 0.4631 0.4631 0.4978 0.4978 0.5434 0.5434 0.6535 0.6535 0.7063 0.7063 0.7074 0.7074 0.8852 0.8852 0.9036 0.9036 2.7895 2.7895 4.6200 4.6200 4.6414 4.6414 5.1230 5.1230 5.8603 5.8603 5.8825 5.8825 6.7126 6.7126 7.3981 7.3981 7.4229 7.4229 7.6201 7.6201 9.0116 9.0116 9.1191 9.1191 9.6801 9.6801 10.1650 10.1650 10.7216 10.7216 11.6234 11.6622 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 0.9999 0.9999 0.9995 0.9995 0.0011 0.0011 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 0.2000-0.0000 ( 5708 PWs) bands (ev): -19.6963 -19.6963 -4.4987 -4.4987 -4.3747 -4.3747 -3.8096 -3.8096 -3.4675 -3.4675 -3.0848 -3.0848 -2.8581 -2.8581 -0.3336 -0.3336 -0.1645 -0.1645 -0.0739 -0.0739 -0.0658 -0.0658 -0.0133 -0.0133 0.0089 0.0089 0.0470 0.0470 0.0874 0.0874 0.2219 0.2219 0.3022 0.3022 0.4084 0.4084 0.4541 0.4541 0.4979 0.4979 0.5201 0.5201 0.5839 0.5839 0.6461 0.6461 0.6637 0.6637 0.7289 0.7289 0.7733 0.7733 0.8098 0.8098 2.7806 2.7806 3.0296 3.0296 4.6590 4.6590 4.7748 4.7748 5.0027 5.0027 6.1139 6.1139 6.2061 6.2061 7.1040 7.1040 7.3067 7.3067 8.4203 8.4203 9.6268 9.6268 9.7332 9.7332 10.5092 10.5092 11.2467 11.2467 11.3255 11.3255 11.6528 11.6528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1344 ( 5704 PWs) bands (ev): -19.6963 -19.6963 -4.5658 -4.5658 -4.2988 -4.2988 -3.7468 -3.7468 -3.4835 -3.4835 -3.2302 -3.2302 -2.7699 -2.7699 -0.3347 -0.3347 -0.1646 -0.1646 -0.0742 -0.0742 -0.0659 -0.0659 -0.0128 -0.0128 0.0132 0.0132 0.0461 0.0461 0.0913 0.0913 0.2051 0.2051 0.3098 0.3098 0.4037 0.4037 0.4506 0.4506 0.4948 0.4948 0.5196 0.5196 0.5864 0.5864 0.6459 0.6459 0.6641 0.6641 0.7340 0.7340 0.7727 0.7727 0.8327 0.8327 2.7117 2.7117 3.1018 3.1018 4.5083 4.5083 4.8311 4.8311 4.9948 4.9948 6.1269 6.1269 6.5155 6.5155 6.9201 6.9201 7.3099 7.3099 8.5107 8.5107 9.3221 9.3221 9.9536 9.9536 10.3537 10.3537 10.7197 10.7197 11.5225 11.5225 11.6027 11.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5692 PWs) bands (ev): -19.6831 -19.6831 -4.5146 -4.5146 -3.8862 -3.8862 -3.7120 -3.7120 -3.4525 -3.4525 -3.0408 -3.0408 -2.8591 -2.8591 -0.1279 -0.1279 -0.0715 -0.0715 0.0424 0.0424 0.0606 0.0606 0.0842 0.0842 0.0899 0.0899 0.1032 0.1032 0.1608 0.1608 0.2098 0.2098 0.3409 0.3409 0.3774 0.3774 0.4409 0.4409 0.4584 0.4584 0.4717 0.4717 0.4832 0.4832 0.5500 0.5500 0.5559 0.5559 0.5768 0.5768 0.6821 0.6821 0.7453 0.7453 1.7209 1.7209 2.0961 2.0961 3.4790 3.4790 4.6622 4.6622 5.8406 5.8406 6.2152 6.2152 6.2293 6.2293 6.6413 6.6413 6.8084 6.8084 8.6566 8.6566 9.2899 9.2899 9.9278 9.9278 10.8249 10.8249 11.1831 11.1831 11.7918 11.7918 12.1659 12.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1344 ( 5711 PWs) bands (ev): -19.6831 -19.6831 -4.5134 -4.5134 -3.8942 -3.8942 -3.7208 -3.7208 -3.4369 -3.4369 -3.0054 -3.0054 -2.8934 -2.8934 -0.1281 -0.1281 -0.0686 -0.0686 0.0432 0.0432 0.0584 0.0584 0.0836 0.0836 0.0909 0.0909 0.1039 0.1039 0.1623 0.1623 0.2075 0.2075 0.3395 0.3395 0.3786 0.3786 0.4381 0.4381 0.4590 0.4590 0.4720 0.4720 0.4834 0.4834 0.5500 0.5500 0.5560 0.5560 0.5765 0.5765 0.6756 0.6756 0.7421 0.7421 1.6733 1.6733 2.1614 2.1614 3.5778 3.5778 4.4312 4.4312 5.8461 5.8461 6.0713 6.0713 6.5733 6.5733 6.5963 6.5963 6.8549 6.8549 8.8227 8.8227 9.1279 9.1279 9.9830 9.9830 10.7083 10.7083 11.2025 11.2025 11.4861 11.4861 11.8663 11.8663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5693 PWs) bands (ev): -19.6883 -19.6883 -4.4691 -4.4691 -4.1755 -4.1755 -3.7334 -3.7334 -3.5466 -3.5466 -3.0358 -3.0358 -2.7918 -2.7918 -0.2638 -0.2638 -0.2079 -0.2079 -0.0897 -0.0897 -0.0134 -0.0134 0.0260 0.0260 0.0618 0.0618 0.0941 0.0941 0.1128 0.1128 0.2507 0.2507 0.3052 0.3052 0.4148 0.4148 0.4379 0.4379 0.5043 0.5043 0.5212 0.5212 0.5405 0.5405 0.5658 0.5658 0.6531 0.6531 0.6595 0.6595 0.7295 0.7295 0.8646 0.8646 2.7963 2.7963 3.2412 3.2412 3.5152 3.5152 4.4467 4.4467 4.6659 4.6659 5.3636 5.3636 6.1542 6.1542 6.2558 6.2558 6.9173 6.9173 10.1241 10.1241 10.3668 10.3668 10.4733 10.4733 10.4926 10.4926 10.8932 10.8932 11.1088 11.1088 11.9030 11.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1344 ( 5697 PWs) bands (ev): -19.6883 -19.6883 -4.4843 -4.4843 -4.1658 -4.1658 -3.6945 -3.6945 -3.5505 -3.5505 -3.1001 -3.1001 -2.7574 -2.7574 -0.2636 -0.2636 -0.2075 -0.2075 -0.0897 -0.0897 -0.0094 -0.0094 0.0277 0.0277 0.0607 0.0607 0.0935 0.0935 0.1134 0.1134 0.2405 0.2405 0.3082 0.3082 0.4120 0.4120 0.4371 0.4371 0.4979 0.4979 0.5202 0.5202 0.5406 0.5406 0.5627 0.5627 0.6527 0.6527 0.6590 0.6590 0.7295 0.7295 0.8857 0.8857 2.7351 2.7351 3.2292 3.2292 3.6256 3.6256 4.4855 4.4855 4.7894 4.7894 5.0284 5.0284 6.1131 6.1131 6.5597 6.5597 6.7987 6.7987 10.1004 10.1004 10.1396 10.1396 10.3724 10.3724 10.7709 10.7709 11.1892 11.1892 11.5385 11.5385 11.6223 11.6223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5711 PWs) bands (ev): -19.6753 -19.6753 -4.4995 -4.4995 -3.7830 -3.7830 -3.5996 -3.5996 -3.5247 -3.5247 -2.9105 -2.9105 -2.7815 -2.7815 -0.2074 -0.2074 -0.1024 -0.1024 -0.0513 -0.0513 0.0129 0.0129 0.0700 0.0700 0.1175 0.1175 0.1682 0.1682 0.1838 0.1838 0.2259 0.2259 0.2987 0.2987 0.3785 0.3785 0.4245 0.4245 0.4392 0.4392 0.4930 0.4930 0.5123 0.5123 0.5680 0.5680 0.5807 0.5807 0.6527 0.6527 0.7150 0.7150 0.8318 0.8318 2.0191 2.0191 2.3117 2.3117 3.4110 3.4110 4.4278 4.4278 4.5247 4.5247 5.4898 5.4898 5.5971 5.5971 5.8700 5.8700 5.9855 5.9855 9.7851 9.7851 9.8413 9.8413 9.9861 9.9861 10.7142 10.7142 11.0852 11.0852 12.0434 12.0434 12.1904 12.1904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1344 ( 5693 PWs) bands (ev): -19.6753 -19.6753 -4.4991 -4.4991 -3.7770 -3.7770 -3.6327 -3.6327 -3.5006 -3.5006 -2.8818 -2.8818 -2.8069 -2.8069 -0.2031 -0.2031 -0.1031 -0.1031 -0.0524 -0.0524 0.0137 0.0137 0.0704 0.0704 0.1156 0.1156 0.1692 0.1692 0.1835 0.1835 0.2267 0.2267 0.2992 0.2992 0.3778 0.3778 0.4226 0.4226 0.4405 0.4405 0.4942 0.4942 0.5125 0.5125 0.5668 0.5668 0.5810 0.5810 0.6539 0.6539 0.7098 0.7098 0.8319 0.8319 1.9769 1.9769 2.3597 2.3597 3.4495 3.4495 4.2845 4.2845 4.5943 4.5943 5.3972 5.3972 5.5589 5.5589 5.7673 5.7673 6.3731 6.3731 9.5097 9.5097 9.6186 9.6186 9.9962 9.9962 11.0804 11.0804 11.2161 11.2161 11.7351 11.7351 12.1776 12.1776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5726 PWs) bands (ev): -19.6627 -19.6627 -4.5063 -4.5063 -3.7273 -3.7273 -3.5732 -3.5732 -3.2772 -3.2772 -2.6605 -2.6605 -2.6509 -2.6509 -0.2846 -0.2846 -0.1745 -0.1745 -0.1431 -0.1431 -0.0619 -0.0619 0.0213 0.0213 0.1380 0.1380 0.1966 0.1966 0.2202 0.2202 0.2668 0.2668 0.3276 0.3276 0.3602 0.3602 0.4298 0.4298 0.4567 0.4567 0.5728 0.5728 0.5831 0.5831 0.6148 0.6148 0.6511 0.6511 0.7006 0.7006 0.8110 0.8110 0.8480 0.8480 2.4001 2.4001 2.6488 2.6488 2.6884 2.6884 3.3969 3.3969 4.2348 4.2348 4.5968 4.5968 4.8967 4.8967 5.2030 5.2030 5.5684 5.5684 8.8163 8.8163 9.1070 9.1070 9.2929 9.2929 10.1530 10.1530 11.6461 11.6461 11.8513 11.8513 12.3023 12.3023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1344 ( 5727 PWs) bands (ev): -19.6627 -19.6627 -4.5063 -4.5063 -3.7261 -3.7261 -3.5751 -3.5751 -3.2767 -3.2767 -2.6613 -2.6613 -2.6501 -2.6501 -0.2845 -0.2845 -0.1785 -0.1785 -0.1427 -0.1427 -0.0608 -0.0608 0.0187 0.0187 0.1371 0.1371 0.1959 0.1959 0.2203 0.2203 0.2673 0.2673 0.3294 0.3294 0.3595 0.3595 0.4313 0.4313 0.4578 0.4578 0.5731 0.5731 0.5855 0.5855 0.6145 0.6145 0.6532 0.6532 0.7039 0.7039 0.8096 0.8096 0.8481 0.8481 2.3890 2.3890 2.6423 2.6423 2.6879 2.6879 3.4597 3.4597 4.2304 4.2304 4.6254 4.6254 4.8094 4.8094 5.0706 5.0706 5.6851 5.6851 8.9191 8.9191 9.1060 9.1060 9.2263 9.2263 10.5066 10.5066 11.2907 11.2907 12.1310 12.1310 12.2087 12.2087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5278 ev ! total energy = -694.78810412 Ry Harris-Foulkes estimate = -694.78810412 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -475.77993478 Ry hartree contribution = 309.78386464 Ry xc contribution = -221.34614677 Ry ewald contribution = -307.44588489 Ry smearing contrib. (-TS) = -0.00000233 Ry convergence has been achieved in 11 iterations Writing output data file RbZn4P3.save init_run : 5.02s CPU 2.66s WALL ( 1 calls) electrons : 115.91s CPU 65.07s WALL ( 1 calls) Called by init_run: wfcinit : 3.83s CPU 2.01s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 94.16s CPU 53.61s WALL ( 12 calls) sum_band : 16.36s CPU 8.70s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.17s CPU 0.09s WALL ( 12 calls) newd : 5.18s CPU 2.64s WALL ( 12 calls) mix_rho : 0.20s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.10s WALL ( 300 calls) cegterg : 92.05s CPU 52.50s WALL ( 144 calls) Called by sum_band: sum_band:bec : 4.38s CPU 2.20s WALL ( 144 calls) addusdens : 1.17s CPU 0.72s WALL ( 12 calls) Called by *egterg: h_psi : 56.85s CPU 30.64s WALL ( 677 calls) s_psi : 5.16s CPU 2.76s WALL ( 677 calls) g_psi : 0.06s CPU 0.02s WALL ( 521 calls) cdiaghg : 26.44s CPU 16.91s WALL ( 653 calls) cegterg:over : 2.90s CPU 1.65s WALL ( 521 calls) cegterg:upda : 1.62s CPU 0.92s WALL ( 521 calls) cegterg:last : 0.42s CPU 0.34s WALL ( 144 calls) cdiaghg:chol : 1.09s CPU 0.68s WALL ( 653 calls) cdiaghg:inve : 0.66s CPU 0.47s WALL ( 653 calls) cdiaghg:para : 1.64s CPU 1.06s WALL ( 1306 calls) Called by h_psi: h_psi:vloc : 47.24s CPU 25.55s WALL ( 677 calls) h_psi:vnl : 9.55s CPU 5.06s WALL ( 677 calls) add_vuspsi : 5.94s CPU 3.11s WALL ( 677 calls) General routines calbec : 5.09s CPU 2.69s WALL ( 821 calls) fft : 0.71s CPU 0.38s WALL ( 366 calls) ffts : 0.12s CPU 0.07s WALL ( 96 calls) fftw : 54.25s CPU 29.33s WALL ( 152888 calls) interpolate : 0.23s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 40.12s CPU 21.84s WALL ( 153350 calls) PWSCF : 2m 6.26s CPU 1m14.74s WALL This run was terminated on: 11:55:44 7Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=