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 12 3 1294 680 99 Max 19 13 4 1315 699 112 Sum 1361 885 249 94143 49559 7517 bravais-lattice index = 14 lattice parameter (alat) = 7.8828 a.u. unit-cell volume = 1215.9348 (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)= 7.882803 celldm(2)= 1.000000 celldm(3)= 2.482380 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 2.482380 ) 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 0.402839 ) PseudoPot. # 1 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. # 2 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. # 3 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Rb 9.00 85.46780 Rb( 1.00) Zn 12.00 65.40900 Zn( 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 0.1342797), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1342797), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1342797), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1342797), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1342797), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1342797), 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: 94143 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 49559 G-vectors FFT dimensions: ( 36, 36, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 176, 86) NL pseudopotentials 0.28 Mb ( 88, 212) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1309) G-vector shells 0.01 Mb ( 664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 176, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.56 Mb ( 212, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.96279, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.6 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 = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 3.2 total cpu time spent up to now is 15.2 secs total energy = -713.96484987 Ry Harris-Foulkes estimate = -714.05560226 Ry estimated scf accuracy < 0.16362705 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 3.9 total cpu time spent up to now is 21.3 secs total energy = -713.96212362 Ry Harris-Foulkes estimate = -714.04092617 Ry estimated scf accuracy < 0.14572774 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 4.2 total cpu time spent up to now is 26.7 secs total energy = -713.98720760 Ry Harris-Foulkes estimate = -714.03981753 Ry estimated scf accuracy < 0.17549239 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 3.0 total cpu time spent up to now is 31.5 secs total energy = -714.01154248 Ry Harris-Foulkes estimate = -714.01341034 Ry estimated scf accuracy < 0.00390454 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 5.5 total cpu time spent up to now is 38.3 secs total energy = -714.01278189 Ry Harris-Foulkes estimate = -714.01311606 Ry estimated scf accuracy < 0.00082024 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-06, avg # of iterations = 2.1 total cpu time spent up to now is 43.2 secs total energy = -714.01292631 Ry Harris-Foulkes estimate = -714.01293317 Ry estimated scf accuracy < 0.00001740 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 3.8 total cpu time spent up to now is 48.8 secs total energy = -714.01293195 Ry Harris-Foulkes estimate = -714.01293176 Ry estimated scf accuracy < 0.00000094 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 54.2 secs total energy = -714.01293223 Ry Harris-Foulkes estimate = -714.01293224 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 2.0 total cpu time spent up to now is 58.7 secs total energy = -714.01293225 Ry Harris-Foulkes estimate = -714.01293225 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-11, avg # of iterations = 3.5 total cpu time spent up to now is 63.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6189 PWs) bands (ev): -20.2845 -20.2845 -5.1085 -5.1085 -5.0596 -5.0596 -4.4451 -4.4451 -3.9995 -3.9995 -3.7063 -3.7063 -3.7022 -3.7022 -0.6680 -0.6680 -0.4428 -0.4428 -0.4189 -0.4189 -0.4025 -0.4025 -0.3500 -0.3500 -0.3101 -0.3101 -0.3028 -0.3028 -0.2074 -0.2074 -0.2058 -0.2058 -0.0051 -0.0051 0.0753 0.0753 0.1113 0.1113 0.1261 0.1261 0.1383 0.1383 0.1790 0.1790 0.2744 0.2744 0.3206 0.3206 0.3275 0.3275 0.4697 0.4697 0.4830 0.4830 2.3620 2.3620 3.9467 3.9467 4.4801 4.4801 4.5550 4.5550 5.5943 5.5943 5.6735 5.6735 6.9566 6.9566 7.1322 7.1322 7.2220 7.2220 7.2831 7.2831 7.9960 7.9960 8.5096 8.5096 8.5309 8.5309 9.9048 9.9048 9.9645 9.9645 11.2678 11.2679 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 0.9994 0.9994 0.6839 0.6839 0.0236 0.0236 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 0.1343 ( 6214 PWs) bands (ev): -20.2845 -20.2845 -5.2274 -5.2274 -4.9018 -4.9018 -4.3638 -4.3638 -4.0717 -4.0717 -3.9995 -3.9995 -3.4524 -3.4524 -0.6692 -0.6692 -0.4441 -0.4441 -0.4189 -0.4189 -0.4026 -0.4026 -0.3406 -0.3406 -0.3140 -0.3140 -0.3088 -0.3088 -0.2269 -0.2269 -0.1906 -0.1906 0.0281 0.0281 0.0666 0.0666 0.1112 0.1112 0.1265 0.1265 0.1384 0.1384 0.1791 0.1791 0.2742 0.2742 0.3205 0.3205 0.3275 0.3275 0.4691 0.4691 0.4860 0.4860 2.1813 2.1813 4.3863 4.3863 4.4678 4.4678 4.5411 4.5411 5.6245 5.6245 5.7073 5.7073 6.2232 6.2232 7.0841 7.0841 7.1495 7.1495 7.2562 7.2562 8.3995 8.3995 8.6810 8.6810 8.9440 8.9440 9.5646 9.5646 10.3553 10.3553 11.2139 11.2139 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 0.9978 0.9978 0.1490 0.1490 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 ( 6213 PWs) bands (ev): -20.2786 -20.2786 -5.0607 -5.0607 -4.8863 -4.8863 -4.3962 -4.3962 -4.0872 -4.0872 -3.7156 -3.7156 -3.5815 -3.5815 -0.5698 -0.5698 -0.4378 -0.4378 -0.3706 -0.3706 -0.3581 -0.3581 -0.3225 -0.3225 -0.3030 -0.3030 -0.2648 -0.2648 -0.2276 -0.2276 -0.1364 -0.1364 -0.0258 -0.0258 0.0699 0.0699 0.1145 0.1145 0.1400 0.1400 0.1575 0.1575 0.1977 0.1977 0.2626 0.2626 0.2888 0.2888 0.3272 0.3272 0.3775 0.3775 0.3946 0.3946 2.2308 2.2308 2.8211 2.8211 3.9978 3.9978 4.4677 4.4677 4.8544 4.8544 5.7957 5.7957 5.9104 5.9104 6.7575 6.7575 7.0865 7.0865 7.9579 7.9579 8.9780 8.9780 8.9941 8.9941 10.1779 10.1779 10.7393 10.7393 10.9118 10.9118 11.2146 11.2147 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 0.1343 ( 6203 PWs) bands (ev): -20.2786 -20.2786 -5.0978 -5.0978 -4.8440 -4.8440 -4.3454 -4.3454 -4.1040 -4.1040 -3.8517 -3.8517 -3.4839 -3.4839 -0.5707 -0.5707 -0.4376 -0.4376 -0.3708 -0.3708 -0.3583 -0.3583 -0.3209 -0.3209 -0.3004 -0.3004 -0.2679 -0.2679 -0.2225 -0.2225 -0.1480 -0.1480 -0.0198 -0.0198 0.0661 0.0661 0.1135 0.1135 0.1374 0.1374 0.1581 0.1581 0.2011 0.2011 0.2633 0.2633 0.2887 0.2887 0.3320 0.3320 0.3771 0.3771 0.4040 0.4040 2.1508 2.1508 2.9065 2.9065 4.0979 4.0979 4.2651 4.2651 4.8477 4.8477 5.8942 5.8942 6.1404 6.1404 6.5670 6.5670 7.0896 7.0896 8.0528 8.0528 8.6061 8.6061 9.3019 9.3019 9.9112 9.9112 10.3227 10.3227 11.0558 11.0558 11.1774 11.1774 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 ( 6203 PWs) bands (ev): -20.2689 -20.2689 -5.0871 -5.0871 -4.4659 -4.4659 -4.2988 -4.2988 -4.0680 -4.0680 -3.7268 -3.7268 -3.5395 -3.5395 -0.4105 -0.4105 -0.3517 -0.3517 -0.2672 -0.2672 -0.2551 -0.2551 -0.2414 -0.2414 -0.2309 -0.2309 -0.2227 -0.2227 -0.1607 -0.1607 -0.1068 -0.1068 0.0225 0.0225 0.0525 0.0525 0.1032 0.1032 0.1157 0.1157 0.1322 0.1322 0.1372 0.1372 0.1977 0.1977 0.1987 0.1987 0.2171 0.2171 0.2919 0.2919 0.3553 0.3553 1.4310 1.4310 1.7442 1.7442 2.9687 2.9687 4.1595 4.1595 5.6521 5.6521 5.7698 5.7698 5.8649 5.8649 6.4149 6.4149 6.5814 6.5814 8.0416 8.0416 8.7460 8.7460 9.3793 9.3793 10.2215 10.2215 10.8602 10.8602 11.3470 11.3470 11.7723 11.7737 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 0.1343 ( 6203 PWs) bands (ev): -20.2689 -20.2689 -5.0860 -5.0860 -4.4639 -4.4639 -4.3203 -4.3203 -4.0523 -4.0523 -3.6955 -3.6955 -3.5677 -3.5677 -0.4106 -0.4106 -0.3497 -0.3497 -0.2668 -0.2668 -0.2558 -0.2558 -0.2416 -0.2416 -0.2306 -0.2306 -0.2219 -0.2219 -0.1604 -0.1604 -0.1071 -0.1071 0.0215 0.0215 0.0526 0.0526 0.1021 0.1021 0.1161 0.1161 0.1328 0.1328 0.1373 0.1373 0.1974 0.1974 0.1991 0.1991 0.2165 0.2165 0.2865 0.2865 0.3539 0.3539 1.3801 1.3801 1.8098 1.8098 3.0769 3.0769 3.9023 3.9023 5.6468 5.6468 5.7052 5.7052 6.1771 6.1771 6.3633 6.3633 6.6442 6.6442 8.2552 8.2552 8.4865 8.4865 9.3817 9.3817 10.1728 10.1728 10.8673 10.8673 10.9943 10.9943 11.3601 11.3601 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 ( 6210 PWs) bands (ev): -20.2728 -20.2728 -5.0478 -5.0478 -4.7047 -4.7047 -4.3196 -4.3196 -4.1497 -4.1497 -3.6899 -3.6899 -3.5164 -3.5164 -0.5131 -0.5131 -0.4676 -0.4676 -0.3811 -0.3811 -0.3220 -0.3220 -0.2881 -0.2881 -0.2590 -0.2590 -0.2236 -0.2236 -0.1993 -0.1993 -0.1018 -0.1018 -0.0116 -0.0116 0.0783 0.0783 0.1065 0.1065 0.1434 0.1434 0.1593 0.1593 0.1772 0.1772 0.2020 0.2020 0.2819 0.2819 0.2881 0.2881 0.3393 0.3393 0.3908 0.3908 2.2644 2.2644 3.0041 3.0041 3.1712 3.1712 4.1390 4.1390 4.1817 4.1817 5.1037 5.1037 5.8256 5.8256 5.8969 5.8969 6.5767 6.5767 9.5292 9.5292 9.7629 9.7629 9.9669 9.9669 10.0273 10.0273 10.4585 10.4585 10.6761 10.6761 11.4345 11.4346 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 0.1343 ( 6205 PWs) bands (ev): -20.2728 -20.2728 -5.0550 -5.0550 -4.7006 -4.7006 -4.2970 -4.2970 -4.1495 -4.1495 -3.7452 -3.7452 -3.4802 -3.4802 -0.5127 -0.5127 -0.4672 -0.4672 -0.3813 -0.3813 -0.3180 -0.3180 -0.2870 -0.2870 -0.2600 -0.2600 -0.2270 -0.2270 -0.1965 -0.1965 -0.1097 -0.1097 -0.0091 -0.0091 0.0763 0.0763 0.1064 0.1064 0.1392 0.1392 0.1586 0.1586 0.1771 0.1771 0.2006 0.2006 0.2812 0.2812 0.2880 0.2880 0.3391 0.3391 0.4063 0.4063 2.1922 2.1922 2.9943 2.9943 3.2988 3.2988 4.1772 4.1772 4.2936 4.2936 4.7196 4.7196 5.8191 5.8191 6.2171 6.2171 6.4770 6.4770 9.4856 9.4856 9.5221 9.5221 9.9809 9.9809 10.1238 10.1238 10.8216 10.8216 11.0670 11.0670 11.1797 11.1797 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 ( 6192 PWs) bands (ev): -20.2633 -20.2633 -5.0723 -5.0723 -4.3675 -4.3675 -4.2012 -4.2012 -4.1191 -4.1191 -3.6208 -3.6208 -3.4901 -3.4901 -0.4543 -0.4543 -0.3870 -0.3870 -0.3423 -0.3423 -0.2884 -0.2884 -0.2558 -0.2558 -0.2132 -0.2132 -0.1641 -0.1641 -0.1435 -0.1435 -0.0837 -0.0837 -0.0025 -0.0025 0.0464 0.0464 0.0909 0.0909 0.0976 0.0976 0.1472 0.1472 0.1619 0.1619 0.1987 0.1987 0.2238 0.2238 0.2757 0.2757 0.3154 0.3154 0.4017 0.4017 1.7262 1.7262 1.9518 1.9518 2.9021 2.9021 3.9531 3.9531 4.3112 4.3112 5.2121 5.2121 5.3268 5.3268 5.5319 5.5319 5.5795 5.5795 9.1648 9.1648 9.2490 9.2490 9.5223 9.5223 10.2064 10.2064 10.7159 10.7159 11.4207 11.4207 11.5700 11.5700 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 0.1343 ( 6200 PWs) bands (ev): -20.2633 -20.2633 -5.0719 -5.0719 -4.3569 -4.3569 -4.2353 -4.2353 -4.1000 -4.1000 -3.5948 -3.5948 -3.5118 -3.5118 -0.4513 -0.4513 -0.3874 -0.3874 -0.3431 -0.3431 -0.2877 -0.2877 -0.2554 -0.2554 -0.2142 -0.2142 -0.1634 -0.1634 -0.1442 -0.1442 -0.0830 -0.0830 -0.0022 -0.0022 0.0461 0.0461 0.0906 0.0906 0.0974 0.0974 0.1478 0.1478 0.1621 0.1621 0.1972 0.1972 0.2243 0.2243 0.2760 0.2760 0.3114 0.3114 0.4033 0.4033 1.6812 1.6812 2.0032 2.0032 2.9507 2.9507 3.7905 3.7905 4.3859 4.3859 5.0864 5.0864 5.2916 5.2916 5.4307 5.4307 6.0180 6.0180 8.9361 8.9361 9.0484 9.0484 9.3904 9.3904 10.6127 10.6127 10.8856 10.8856 11.1961 11.1961 11.6634 11.6634 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 ( 6156 PWs) bands (ev): -20.2540 -20.2540 -5.0733 -5.0733 -4.2895 -4.2895 -4.1496 -4.1496 -3.9435 -3.9435 -3.4189 -3.4189 -3.4076 -3.4076 -0.5085 -0.5085 -0.4218 -0.4218 -0.4087 -0.4087 -0.3536 -0.3536 -0.2946 -0.2946 -0.1897 -0.1897 -0.1174 -0.1174 -0.1092 -0.1092 -0.0567 -0.0567 -0.0049 -0.0049 0.0249 0.0249 0.0726 0.0726 0.1034 0.1034 0.2114 0.2114 0.2202 0.2202 0.2366 0.2366 0.2807 0.2807 0.3189 0.3189 0.3776 0.3776 0.4055 0.4055 2.0824 2.0824 2.2341 2.2341 2.4042 2.4042 3.0552 3.0552 3.9716 3.9716 4.3288 4.3288 4.6083 4.6083 4.8381 4.8381 5.2175 5.2175 8.3090 8.3090 8.5483 8.5483 8.7748 8.7748 9.6229 9.6229 11.1485 11.1485 11.2895 11.2895 11.6296 11.6296 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 0.1343 ( 6171 PWs) bands (ev): -20.2540 -20.2540 -5.0733 -5.0733 -4.2883 -4.2883 -4.1515 -4.1515 -3.9427 -3.9427 -3.4211 -3.4211 -3.4054 -3.4054 -0.5086 -0.5086 -0.4238 -0.4238 -0.4087 -0.4087 -0.3531 -0.3531 -0.2962 -0.2962 -0.1908 -0.1908 -0.1172 -0.1172 -0.1082 -0.1082 -0.0573 -0.0573 -0.0036 -0.0036 0.0249 0.0249 0.0743 0.0743 0.1034 0.1034 0.2114 0.2114 0.2220 0.2220 0.2359 0.2359 0.2820 0.2820 0.3213 0.3213 0.3721 0.3721 0.4083 0.4083 2.0707 2.0707 2.2626 2.2626 2.3717 2.3717 3.1105 3.1105 3.9857 3.9857 4.3380 4.3380 4.5320 4.5320 4.6998 4.6998 5.3463 5.3463 8.3965 8.3965 8.5419 8.5419 8.6436 8.6436 10.0485 10.0485 10.8782 10.8782 11.5628 11.5628 11.5950 11.5950 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 7.2325 ev ! total energy = -714.01293225 Ry Harris-Foulkes estimate = -714.01293225 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -476.76793736 Ry hartree contribution = 309.39971881 Ry xc contribution = -242.76415513 Ry ewald contribution = -303.88051541 Ry smearing contrib. (-TS) = -0.00004317 Ry convergence has been achieved in 10 iterations Writing output data file RbZn4As3.save init_run : 4.93s CPU 2.59s WALL ( 1 calls) electrons : 102.48s CPU 58.21s WALL ( 1 calls) Called by init_run: wfcinit : 3.87s CPU 2.00s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 85.27s CPU 49.09s WALL ( 11 calls) sum_band : 13.65s CPU 7.24s WALL ( 11 calls) v_of_rho : 0.29s CPU 0.15s WALL ( 11 calls) v_h : 0.04s CPU 0.02s WALL ( 11 calls) v_xc : 0.25s CPU 0.13s WALL ( 11 calls) newd : 3.30s CPU 1.72s WALL ( 11 calls) mix_rho : 0.14s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.07s WALL ( 276 calls) cegterg : 83.88s CPU 48.34s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.63s CPU 1.33s WALL ( 132 calls) addusdens : 0.87s CPU 0.56s WALL ( 11 calls) Called by *egterg: h_psi : 53.11s CPU 28.71s WALL ( 600 calls) s_psi : 2.80s CPU 1.52s WALL ( 600 calls) g_psi : 0.03s CPU 0.02s WALL ( 456 calls) cdiaghg : 24.32s CPU 15.84s WALL ( 576 calls) cegterg:over : 2.97s CPU 1.70s WALL ( 456 calls) cegterg:upda : 1.62s CPU 0.93s WALL ( 456 calls) cegterg:last : 0.40s CPU 0.30s WALL ( 132 calls) cdiaghg:chol : 0.96s CPU 0.62s WALL ( 576 calls) cdiaghg:inve : 0.68s CPU 0.42s WALL ( 576 calls) cdiaghg:para : 1.51s CPU 0.98s WALL ( 1152 calls) Called by h_psi: h_psi:vloc : 46.24s CPU 25.05s WALL ( 600 calls) h_psi:vnl : 6.81s CPU 3.62s WALL ( 600 calls) add_vuspsi : 3.99s CPU 2.12s WALL ( 600 calls) General routines calbec : 3.92s CPU 2.05s WALL ( 732 calls) fft : 0.58s CPU 0.33s WALL ( 335 calls) ffts : 0.12s CPU 0.06s WALL ( 88 calls) fftw : 53.18s CPU 28.72s WALL ( 144976 calls) interpolate : 0.18s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 39.93s CPU 21.34s WALL ( 145399 calls) PWSCF : 1m52.18s CPU 1m 6.76s WALL This run was terminated on: 11:55:36 7Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=