Program PWSCF v.5.4.0 starts on 7Apr2017 at 11:54:32 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 51 25 7 5579 1959 275 Max 52 26 8 5588 1992 289 Sum 3681 1853 505 401925 142385 20501 bravais-lattice index = 14 lattice parameter (alat) = 8.5019 a.u. unit-cell volume = 1473.4289 (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 = 80.0000 Ry charge density cutoff = 639.0000 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)= 8.501877 celldm(2)= 1.000000 celldm(3)= 2.397644 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 2.397644 ) 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 0.417076 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 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 0.1390254), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1390254), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1390254), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1390254), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1390254), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1390254), 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: 401925 G-vectors FFT dimensions: ( 72, 72, 180) Smooth grid: 142385 G-vectors FFT dimensions: ( 50, 50, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 502, 86) NL pseudopotentials 0.92 Mb ( 251, 240) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5581) G-vector shells 0.02 Mb ( 2775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.64 Mb ( 502, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.63 Mb ( 240, 2, 86) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 71.94567, renormalised to 72.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 4.7 total cpu time spent up to now is 21.4 secs total energy = -502.33891139 Ry Harris-Foulkes estimate = -502.50772100 Ry estimated scf accuracy < 0.26295293 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 4.4 total cpu time spent up to now is 30.4 secs total energy = -502.37100104 Ry Harris-Foulkes estimate = -502.44556223 Ry estimated scf accuracy < 0.12320121 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 6.6 total cpu time spent up to now is 39.6 secs total energy = -502.38483562 Ry Harris-Foulkes estimate = -502.45212576 Ry estimated scf accuracy < 0.22696406 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 3.8 total cpu time spent up to now is 46.9 secs total energy = -502.41734944 Ry Harris-Foulkes estimate = -502.41832768 Ry estimated scf accuracy < 0.00260141 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-06, avg # of iterations = 5.1 total cpu time spent up to now is 56.6 secs total energy = -502.41846230 Ry Harris-Foulkes estimate = -502.41864844 Ry estimated scf accuracy < 0.00048727 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-07, avg # of iterations = 3.0 total cpu time spent up to now is 63.4 secs total energy = -502.41854702 Ry Harris-Foulkes estimate = -502.41854818 Ry estimated scf accuracy < 0.00001742 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 4.2 total cpu time spent up to now is 73.8 secs total energy = -502.41855918 Ry Harris-Foulkes estimate = -502.41856033 Ry estimated scf accuracy < 0.00000274 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 2.8 total cpu time spent up to now is 81.7 secs total energy = -502.41855963 Ry Harris-Foulkes estimate = -502.41855970 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-10, avg # of iterations = 3.9 total cpu time spent up to now is 90.0 secs total energy = -502.41855975 Ry Harris-Foulkes estimate = -502.41855976 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 3.1 total cpu time spent up to now is 98.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17779 PWs) bands (ev): -13.1586 -13.1586 -3.8397 -3.8397 -3.4435 -3.4435 -3.2914 -3.2914 -1.8598 -1.8598 -1.6755 -1.6755 -1.6615 -1.6615 -1.6136 -1.6136 -1.5961 -1.5961 -1.5175 -1.5175 -1.4804 -1.4804 -1.3849 -1.3849 -1.1786 -1.1786 -1.0691 -1.0691 -0.7936 -0.7936 -0.7839 -0.7839 -0.7513 -0.7513 -0.7450 -0.7450 -0.6840 -0.6840 -0.6253 -0.6253 -0.5323 -0.5323 -0.4802 -0.4802 -0.4564 -0.4564 -0.3103 -0.3103 -0.2605 -0.2605 -0.1985 -0.1985 -0.1309 -0.1309 3.2010 3.2010 4.5260 4.5260 5.3481 5.3481 5.3490 5.3490 6.3205 6.3205 6.3327 6.3327 7.4863 7.4863 7.7566 7.7566 7.7898 7.7898 8.0096 8.0096 8.0236 8.0236 8.9325 8.9325 9.3436 9.3436 9.9300 9.9300 10.2688 10.2688 11.4243 11.4243 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 0.9996 0.9996 0.0003 0.0003 0.0001 0.0001 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 0.1390 ( 17758 PWs) bands (ev): -13.1586 -13.1586 -3.8555 -3.8555 -3.4005 -3.4005 -3.3149 -3.3149 -1.8475 -1.8475 -1.6755 -1.6755 -1.6615 -1.6615 -1.6134 -1.6134 -1.5929 -1.5929 -1.5100 -1.5100 -1.4838 -1.4838 -1.3730 -1.3730 -1.2041 -1.2041 -1.0850 -1.0850 -0.7838 -0.7838 -0.7832 -0.7832 -0.7530 -0.7530 -0.7456 -0.7456 -0.6875 -0.6875 -0.6838 -0.6838 -0.5302 -0.5302 -0.4792 -0.4792 -0.4564 -0.4564 -0.3103 -0.3103 -0.2587 -0.2587 -0.2540 -0.2540 -0.0002 -0.0002 3.0548 3.0548 4.8317 4.8317 5.3123 5.3123 5.3170 5.3170 6.3915 6.3915 6.4169 6.4169 6.8978 6.8978 7.5393 7.5393 7.6978 7.6978 8.0571 8.0571 8.8907 8.8907 9.0435 9.0435 9.1438 9.1438 9.8459 9.8459 10.5899 10.5899 11.4093 11.4094 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 0.2000-0.0000 ( 17802 PWs) bands (ev): -13.1458 -13.1458 -3.7434 -3.7434 -3.3501 -3.3501 -3.2734 -3.2734 -1.8853 -1.8853 -1.6199 -1.6199 -1.6097 -1.6097 -1.5566 -1.5566 -1.5218 -1.5218 -1.4933 -1.4933 -1.4550 -1.4550 -1.3838 -1.3838 -1.1726 -1.1726 -0.9881 -0.9881 -0.8570 -0.8570 -0.8058 -0.8058 -0.7614 -0.7614 -0.7400 -0.7400 -0.7007 -0.7007 -0.6700 -0.6700 -0.5540 -0.5540 -0.5047 -0.5047 -0.4723 -0.4723 -0.4146 -0.4146 -0.3555 -0.3555 -0.1807 -0.1807 -0.0680 -0.0680 3.0993 3.0993 3.8097 3.8097 4.6321 4.6321 5.4720 5.4720 5.6489 5.6489 6.5258 6.5258 6.6334 6.6334 7.3220 7.3220 7.5502 7.5502 8.4761 8.4761 9.0580 9.0580 9.5401 9.5401 10.4013 10.4013 10.7249 10.7249 10.9589 10.9589 11.3856 11.3857 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 0.1390 ( 17789 PWs) bands (ev): -13.1458 -13.1458 -3.7485 -3.7485 -3.3458 -3.3458 -3.2721 -3.2721 -1.8857 -1.8857 -1.6202 -1.6202 -1.6096 -1.6096 -1.5553 -1.5553 -1.5198 -1.5198 -1.4900 -1.4900 -1.4589 -1.4589 -1.3690 -1.3690 -1.1807 -1.1807 -1.0000 -1.0000 -0.8473 -0.8473 -0.8029 -0.8029 -0.7655 -0.7655 -0.7373 -0.7373 -0.6955 -0.6955 -0.6616 -0.6616 -0.5505 -0.5505 -0.4994 -0.4994 -0.4698 -0.4698 -0.4160 -0.4160 -0.3689 -0.3689 -0.2591 -0.2591 -0.0122 -0.0122 3.0465 3.0465 3.9084 3.9084 4.7178 4.7178 5.2320 5.2320 5.6258 5.6258 6.5809 6.5809 6.8759 6.8759 7.2218 7.2218 7.5453 7.5453 8.6270 8.6270 9.0323 9.0323 9.3822 9.3822 10.1751 10.1751 10.5448 10.5448 10.9145 10.9145 11.3775 11.3775 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 ( 17810 PWs) bands (ev): -13.1248 -13.1248 -3.5756 -3.5756 -3.2884 -3.2884 -3.1722 -3.1722 -1.9390 -1.9390 -1.5466 -1.5466 -1.4759 -1.4759 -1.4428 -1.4428 -1.4331 -1.4331 -1.4032 -1.4032 -1.3707 -1.3707 -1.2927 -1.2927 -1.1684 -1.1684 -0.8972 -0.8972 -0.8529 -0.8529 -0.7833 -0.7833 -0.7758 -0.7758 -0.7468 -0.7468 -0.7417 -0.7417 -0.7146 -0.7146 -0.6526 -0.6526 -0.6308 -0.6308 -0.6036 -0.6036 -0.5182 -0.5182 -0.3898 -0.3898 -0.2092 -0.2092 -0.0721 -0.0721 2.6605 2.6605 2.8133 2.8133 3.8312 3.8312 5.0674 5.0674 6.3248 6.3248 6.5456 6.5456 6.6355 6.6355 7.0166 7.0166 7.0788 7.0788 8.3326 8.3326 9.0125 9.0125 9.7543 9.7543 10.5166 10.5166 11.3081 11.3081 11.4800 11.4800 11.8346 11.9336 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 0.1390 ( 17815 PWs) bands (ev): -13.1248 -13.1248 -3.5734 -3.5734 -3.2933 -3.2933 -3.1704 -3.1704 -1.9395 -1.9395 -1.5457 -1.5457 -1.4767 -1.4767 -1.4421 -1.4421 -1.4322 -1.4322 -1.4054 -1.4054 -1.3729 -1.3729 -1.2874 -1.2874 -1.1679 -1.1679 -0.9198 -0.9198 -0.8339 -0.8339 -0.7899 -0.7899 -0.7749 -0.7749 -0.7644 -0.7644 -0.7311 -0.7311 -0.7195 -0.7195 -0.6497 -0.6497 -0.6199 -0.6199 -0.6031 -0.6031 -0.5417 -0.5417 -0.3073 -0.3073 -0.2313 -0.2313 -0.0944 -0.0944 2.5508 2.5508 2.8612 2.8612 4.0053 4.0053 4.8356 4.8356 6.3328 6.3328 6.4671 6.4671 6.8428 6.8428 6.9833 6.9833 7.1767 7.1767 8.5327 8.5327 8.9350 8.9350 9.5889 9.5889 10.3611 10.3611 11.3491 11.3491 11.4534 11.4534 11.5989 11.5989 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 ( 17799 PWs) bands (ev): -13.1333 -13.1333 -3.6625 -3.6625 -3.2810 -3.2810 -3.2321 -3.2321 -1.9128 -1.9128 -1.6207 -1.6207 -1.5960 -1.5960 -1.5349 -1.5349 -1.4680 -1.4680 -1.4456 -1.4456 -1.4206 -1.4206 -1.3402 -1.3402 -1.1506 -1.1506 -0.9438 -0.9438 -0.8521 -0.8521 -0.7981 -0.7981 -0.7570 -0.7570 -0.7301 -0.7301 -0.7072 -0.7072 -0.6756 -0.6756 -0.6431 -0.6431 -0.5265 -0.5265 -0.5144 -0.5144 -0.4423 -0.4423 -0.4271 -0.4271 -0.2404 -0.2404 0.0185 0.0185 3.1498 3.1498 3.9370 3.9370 4.0686 4.0686 4.9330 4.9330 5.0935 5.0935 6.1043 6.1043 6.6001 6.6001 6.6606 6.6606 7.1332 7.1332 9.4105 9.4105 9.9506 9.9506 10.1404 10.1404 10.3597 10.3597 10.6854 10.6854 11.0352 11.0352 11.3029 11.3029 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 0.1390 ( 17806 PWs) bands (ev): -13.1333 -13.1333 -3.6622 -3.6622 -3.2944 -3.2944 -3.2195 -3.2195 -1.9167 -1.9167 -1.6200 -1.6200 -1.5960 -1.5960 -1.5361 -1.5361 -1.4668 -1.4668 -1.4464 -1.4464 -1.4259 -1.4259 -1.3259 -1.3259 -1.1490 -1.1490 -0.9588 -0.9588 -0.8392 -0.8392 -0.7981 -0.7981 -0.7601 -0.7601 -0.7390 -0.7390 -0.7007 -0.7007 -0.6571 -0.6571 -0.6346 -0.6346 -0.5217 -0.5217 -0.4971 -0.4971 -0.4656 -0.4656 -0.4036 -0.4036 -0.2730 -0.2730 -0.0026 -0.0026 3.0814 3.0814 4.0306 4.0306 4.0447 4.0447 5.0998 5.0998 5.1873 5.1873 5.7236 5.7236 6.5175 6.5175 6.8365 6.8365 7.1328 7.1328 9.6697 9.6697 9.9261 9.9261 10.0165 10.0165 10.3592 10.3592 10.8018 10.8018 11.0953 11.0953 11.1779 11.1779 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 ( 17790 PWs) bands (ev): -13.1129 -13.1129 -3.5292 -3.5292 -3.2242 -3.2242 -3.1199 -3.1199 -1.9692 -1.9692 -1.5532 -1.5532 -1.5341 -1.5341 -1.4859 -1.4859 -1.4464 -1.4464 -1.4403 -1.4403 -1.2746 -1.2746 -1.2420 -1.2420 -1.1443 -1.1443 -0.8814 -0.8814 -0.8507 -0.8507 -0.8140 -0.8140 -0.7805 -0.7805 -0.7418 -0.7418 -0.7263 -0.7263 -0.6786 -0.6786 -0.6504 -0.6504 -0.5912 -0.5912 -0.5597 -0.5597 -0.4598 -0.4598 -0.4349 -0.4349 -0.2306 -0.2306 -0.0591 -0.0591 2.9129 2.9129 2.9657 2.9657 3.7758 3.7758 4.8403 4.8403 5.2520 5.2520 6.0564 6.0564 6.1180 6.1180 6.2812 6.2812 6.3091 6.3091 9.2569 9.2569 9.7541 9.7541 10.0509 10.0509 10.7238 10.7238 10.9306 10.9306 11.3243 11.3243 11.7546 11.7548 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 0.1390 ( 17809 PWs) bands (ev): -13.1129 -13.1129 -3.5278 -3.5278 -3.2255 -3.2255 -3.1208 -3.1208 -1.9698 -1.9698 -1.5528 -1.5528 -1.5340 -1.5340 -1.4856 -1.4856 -1.4488 -1.4488 -1.4328 -1.4328 -1.2748 -1.2748 -1.2486 -1.2486 -1.1380 -1.1380 -0.8976 -0.8976 -0.8448 -0.8448 -0.8125 -0.8125 -0.7841 -0.7841 -0.7585 -0.7585 -0.7131 -0.7131 -0.6873 -0.6873 -0.6640 -0.6640 -0.5924 -0.5924 -0.5614 -0.5614 -0.4809 -0.4809 -0.3647 -0.3647 -0.2078 -0.2078 -0.0840 -0.0840 2.8264 2.8264 3.0103 3.0103 3.8337 3.8337 4.6922 4.6922 5.3391 5.3391 5.9538 5.9538 6.1084 6.1084 6.2032 6.2032 6.6959 6.6959 9.2286 9.2286 9.4403 9.4403 9.8062 9.8062 10.9411 10.9411 10.9874 10.9874 11.3150 11.3150 11.5400 11.5400 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 ( 17809 PWs) bands (ev): -13.0934 -13.0934 -3.4593 -3.4593 -3.1148 -3.1148 -3.0409 -3.0409 -2.0376 -2.0376 -1.5758 -1.5758 -1.5555 -1.5555 -1.5200 -1.5200 -1.5134 -1.5134 -1.4791 -1.4791 -1.1927 -1.1927 -1.1052 -1.1052 -1.0812 -1.0812 -0.8792 -0.8792 -0.8677 -0.8677 -0.8228 -0.8228 -0.8048 -0.8048 -0.7570 -0.7570 -0.7098 -0.7098 -0.6200 -0.6200 -0.5549 -0.5549 -0.5417 -0.5417 -0.5229 -0.5229 -0.4906 -0.4906 -0.3145 -0.3145 -0.1849 -0.1849 -0.1136 -0.1136 3.1476 3.1476 3.1700 3.1700 3.5127 3.5127 4.1030 4.1030 5.0282 5.0282 5.2022 5.2022 5.5320 5.5320 5.5639 5.5639 5.9761 5.9761 8.7206 8.7206 9.1560 9.1560 9.4343 9.4343 10.0352 10.0352 11.5310 11.5310 11.6560 11.6560 12.0822 12.0822 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 0.1390 ( 17820 PWs) bands (ev): -13.0934 -13.0934 -3.4592 -3.4592 -3.1105 -3.1105 -3.0460 -3.0460 -2.0362 -2.0362 -1.5759 -1.5759 -1.5555 -1.5555 -1.5203 -1.5203 -1.5113 -1.5113 -1.4678 -1.4678 -1.1921 -1.1921 -1.1199 -1.1199 -1.0649 -1.0649 -0.8830 -0.8830 -0.8606 -0.8606 -0.8308 -0.8308 -0.8152 -0.8152 -0.7657 -0.7657 -0.7267 -0.7267 -0.6270 -0.6270 -0.5994 -0.5994 -0.5588 -0.5588 -0.5040 -0.5040 -0.4593 -0.4593 -0.2893 -0.2893 -0.1581 -0.1581 -0.1149 -0.1149 3.1203 3.1203 3.1903 3.1903 3.4681 3.4681 4.2456 4.2456 4.9549 4.9549 5.2210 5.2210 5.3893 5.3893 5.5079 5.5079 6.0769 6.0769 8.8581 8.8581 9.1881 9.1881 9.3690 9.3690 10.4734 10.4734 11.1132 11.1132 11.7135 11.7135 11.7804 11.7804 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 7.8979 ev ! total energy = -502.41855976 Ry Harris-Foulkes estimate = -502.41855977 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -245.22936427 Ry hartree contribution = 172.83076621 Ry xc contribution = -132.46456775 Ry ewald contribution = -297.55539375 Ry smearing contrib. (-TS) = -0.00000019 Ry convergence has been achieved in 10 iterations Writing output data file CsCd4As3.save init_run : 7.43s CPU 4.13s WALL ( 1 calls) electrons : 144.64s CPU 92.22s WALL ( 1 calls) Called by init_run: wfcinit : 5.00s CPU 2.62s WALL ( 1 calls) potinit : 0.36s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 114.15s CPU 75.59s WALL ( 11 calls) sum_band : 21.79s CPU 11.65s WALL ( 11 calls) v_of_rho : 0.35s CPU 0.19s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.33s CPU 0.17s WALL ( 11 calls) newd : 8.65s CPU 4.86s WALL ( 11 calls) mix_rho : 0.22s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.20s WALL ( 276 calls) cegterg : 109.05s CPU 72.86s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.20s CPU 1.12s WALL ( 132 calls) addusdens : 2.38s CPU 1.58s WALL ( 11 calls) Called by *egterg: h_psi : 77.24s CPU 46.37s WALL ( 691 calls) s_psi : 4.27s CPU 2.65s WALL ( 691 calls) g_psi : 0.13s CPU 0.07s WALL ( 547 calls) cdiaghg : 20.00s CPU 17.54s WALL ( 667 calls) cegterg:over : 3.72s CPU 3.06s WALL ( 547 calls) cegterg:upda : 3.80s CPU 2.63s WALL ( 547 calls) cegterg:last : 0.81s CPU 0.79s WALL ( 132 calls) cdiaghg:chol : 0.82s CPU 0.69s WALL ( 667 calls) cdiaghg:inve : 0.49s CPU 0.48s WALL ( 667 calls) cdiaghg:para : 1.15s CPU 1.07s WALL ( 1334 calls) Called by h_psi: h_psi:vloc : 66.67s CPU 39.77s WALL ( 691 calls) h_psi:vnl : 10.35s CPU 6.49s WALL ( 691 calls) add_vuspsi : 5.88s CPU 3.65s WALL ( 691 calls) General routines calbec : 6.46s CPU 3.85s WALL ( 823 calls) fft : 1.13s CPU 0.59s WALL ( 335 calls) ffts : 0.15s CPU 0.07s WALL ( 88 calls) fftw : 76.66s CPU 44.65s WALL ( 158412 calls) interpolate : 0.36s CPU 0.19s WALL ( 88 calls) Parallel routines fft_scatter : 52.98s CPU 31.87s WALL ( 158835 calls) PWSCF : 2m37.91s CPU 1m43.28s WALL This run was terminated on: 11:56:15 7Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=