Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:30:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 24 6 2609 1364 200 Max 38 25 7 2620 1393 213 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 0.45 Mb ( 340, 86) NL pseudopotentials 0.55 Mb ( 170, 212) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2620) G-vector shells 0.01 Mb ( 1307) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 340, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.56 Mb ( 212, 2, 86) Arrays for rho mixing 0.74 Mb ( 6075, 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 3.9 secs per-process dynamical memory: 53.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 3.2 total cpu time spent up to now is 9.3 secs total energy = -713.96471422 Ry Harris-Foulkes estimate = -714.05563356 Ry estimated scf accuracy < 0.16387522 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.8 total cpu time spent up to now is 12.9 secs total energy = -713.96207965 Ry Harris-Foulkes estimate = -714.04097336 Ry estimated scf accuracy < 0.14589532 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 4.2 total cpu time spent up to now is 16.0 secs total energy = -713.98718687 Ry Harris-Foulkes estimate = -714.03984958 Ry estimated scf accuracy < 0.17567478 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 2.9 total cpu time spent up to now is 18.6 secs total energy = -714.01155375 Ry Harris-Foulkes estimate = -714.01341038 Ry estimated scf accuracy < 0.00388240 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 5.6 total cpu time spent up to now is 22.8 secs total energy = -714.01278115 Ry Harris-Foulkes estimate = -714.01311694 Ry estimated scf accuracy < 0.00082318 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 25.6 secs total energy = -714.01292639 Ry Harris-Foulkes estimate = -714.01293330 Ry estimated scf accuracy < 0.00001748 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 3.8 total cpu time spent up to now is 28.7 secs total energy = -714.01293194 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 = 1.30E-09, avg # of iterations = 3.1 total cpu time spent up to now is 31.8 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 = 1.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 34.2 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 = 1.40E-11, avg # of iterations = 3.6 total cpu time spent up to now is 37.1 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 11.2146 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 -0.2224 -0.2224 -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 11.7749 11.7757 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 11.4346 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 11.5701 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 < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -476.76792663 Ry hartree contribution = 309.39970711 Ry xc contribution = -242.76415415 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 : 1.30s CPU 1.40s WALL ( 1 calls) electrons : 32.78s CPU 33.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.91s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 27.01s CPU 27.41s WALL ( 11 calls) sum_band : 4.61s CPU 4.66s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 1.14s CPU 1.17s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 276 calls) cegterg : 25.77s CPU 26.09s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.81s WALL ( 132 calls) addusdens : 0.83s CPU 0.83s WALL ( 11 calls) Called by *egterg: h_psi : 14.89s CPU 15.15s WALL ( 601 calls) s_psi : 1.42s CPU 1.41s WALL ( 601 calls) g_psi : 0.05s CPU 0.04s WALL ( 457 calls) cdiaghg : 6.94s CPU 7.02s WALL ( 577 calls) cegterg:over : 1.14s CPU 1.15s WALL ( 457 calls) cegterg:upda : 0.92s CPU 0.91s WALL ( 457 calls) cegterg:last : 0.35s CPU 0.33s WALL ( 132 calls) cdiaghg:chol : 0.46s CPU 0.41s WALL ( 577 calls) cdiaghg:inve : 0.21s CPU 0.29s WALL ( 577 calls) cdiaghg:para : 0.53s CPU 0.53s WALL ( 1154 calls) Called by h_psi: h_psi:vloc : 11.94s CPU 12.17s WALL ( 601 calls) h_psi:vnl : 2.90s CPU 2.91s WALL ( 601 calls) add_vuspsi : 1.62s CPU 1.56s WALL ( 601 calls) General routines calbec : 1.74s CPU 1.84s WALL ( 733 calls) fft : 0.10s CPU 0.11s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 13.28s CPU 13.49s WALL ( 144896 calls) interpolate : 0.04s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 4.86s CPU 4.85s WALL ( 145319 calls) PWSCF : 37.30s CPU 38.78s WALL This run was terminated on: 20:31:33 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=