Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:39 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 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 42 42 11 3116 3116 449 Max 43 43 12 3128 3128 462 Sum 1513 1513 421 112335 112335 16399 bravais-lattice index = 14 lattice parameter (alat) = 7.7201 a.u. unit-cell volume = 1163.7348 (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 = 320.0000 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)= 7.720098 celldm(2)= 1.000000 celldm(3)= 2.529215 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 2.529215 ) 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 0.395380 ) PseudoPot. # 1 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 P 5.00 30.97380 P( 1.00) Zn 12.00 65.40900 Zn( 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 0.1317932), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1317932), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1317932), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1317932), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1317932), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1317932), 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: 112335 G-vectors FFT dimensions: ( 45, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 818, 86) NL pseudopotentials 1.87 Mb ( 409, 300) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3124) G-vector shells 0.01 Mb ( 1528) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.29 Mb ( 818, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.79 Mb ( 300, 2, 86) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 71.94766, renormalised to 72.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 88.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.5 secs total energy = -674.94578488 Ry Harris-Foulkes estimate = -675.16726991 Ry estimated scf accuracy < 0.33232190 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-04, avg # of iterations = 4.6 total cpu time spent up to now is 22.1 secs total energy = -674.93502406 Ry Harris-Foulkes estimate = -675.13066685 Ry estimated scf accuracy < 0.38554893 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-04, avg # of iterations = 5.4 total cpu time spent up to now is 28.7 secs total energy = -675.01106582 Ry Harris-Foulkes estimate = -675.12021634 Ry estimated scf accuracy < 0.36889444 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-04, avg # of iterations = 3.4 total cpu time spent up to now is 34.2 secs total energy = -675.05963748 Ry Harris-Foulkes estimate = -675.06053140 Ry estimated scf accuracy < 0.00262733 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-06, avg # of iterations = 6.3 total cpu time spent up to now is 43.0 secs total energy = -675.06071223 Ry Harris-Foulkes estimate = -675.06115930 Ry estimated scf accuracy < 0.00093589 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.7 total cpu time spent up to now is 49.0 secs total energy = -675.06091572 Ry Harris-Foulkes estimate = -675.06096306 Ry estimated scf accuracy < 0.00012136 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.6 total cpu time spent up to now is 54.9 secs total energy = -675.06094089 Ry Harris-Foulkes estimate = -675.06094599 Ry estimated scf accuracy < 0.00001156 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.1 total cpu time spent up to now is 61.3 secs total energy = -675.06094416 Ry Harris-Foulkes estimate = -675.06094407 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 4.0 total cpu time spent up to now is 69.5 secs total energy = -675.06094429 Ry Harris-Foulkes estimate = -675.06094430 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 2.9 total cpu time spent up to now is 74.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14051 PWs) bands (ev): -12.9986 -12.9986 -4.2717 -4.2717 -3.4483 -3.4483 -2.5900 -2.5900 -1.4597 -1.4597 -0.2470 -0.2470 -0.1004 -0.1004 0.0640 0.0640 0.1832 0.1832 0.2065 0.2065 0.2378 0.2378 0.2758 0.2758 0.3093 0.3093 0.3185 0.3185 0.4462 0.4462 0.5450 0.5450 0.7161 0.7161 0.7537 0.7537 0.7600 0.7600 0.7975 0.7975 0.8206 0.8206 0.8395 0.8395 0.9492 0.9492 0.9988 0.9988 1.0000 1.0000 1.1733 1.1733 1.1879 1.1879 3.3808 3.3808 4.9432 4.9432 4.9582 4.9582 5.1009 5.1009 6.0813 6.0813 6.1043 6.1043 7.6737 7.6737 7.7389 7.7389 7.7530 7.7530 7.8123 7.8123 8.9946 8.9946 9.3634 9.3634 9.4755 9.4755 10.0611 10.0611 11.0089 11.0089 11.7799 11.8215 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 0.9997 0.9997 0.9605 0.9605 0.8962 0.8962 0.0997 0.0997 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 0.1318 ( 14020 PWs) bands (ev): -12.9986 -12.9986 -4.3011 -4.3011 -3.3325 -3.3325 -2.7039 -2.7039 -1.4422 -1.4422 -0.2516 -0.2516 -0.1068 -0.1068 0.0918 0.0918 0.1707 0.1707 0.1846 0.1846 0.2081 0.2081 0.2881 0.2881 0.3107 0.3107 0.3452 0.3452 0.4319 0.4319 0.4979 0.4979 0.7178 0.7178 0.7530 0.7530 0.7626 0.7626 0.7975 0.7975 0.8397 0.8397 0.9329 0.9329 0.9489 0.9489 0.9988 0.9988 0.9995 0.9995 1.1715 1.1715 1.2063 1.2063 3.2028 3.2028 4.9114 4.9114 4.9309 4.9309 5.4722 5.4722 6.1609 6.1609 6.1748 6.1748 7.1183 7.1183 7.6508 7.6508 7.6780 7.6780 7.8336 7.8336 9.1135 9.1135 9.3147 9.3147 10.0626 10.0626 10.3222 10.3222 10.6664 10.6664 11.7040 11.7040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.0225 0.0225 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 ( 14018 PWs) bands (ev): -12.9632 -12.9632 -4.0386 -4.0386 -3.2426 -3.2426 -2.6233 -2.6233 -1.5353 -1.5353 -0.3492 -0.3492 -0.0196 -0.0196 0.0264 0.0264 0.1689 0.1689 0.2414 0.2414 0.2520 0.2520 0.3065 0.3065 0.3296 0.3296 0.3660 0.3660 0.4106 0.4106 0.5752 0.5752 0.6363 0.6363 0.7212 0.7212 0.7680 0.7680 0.8098 0.8098 0.8307 0.8307 0.8944 0.8944 0.9478 0.9478 0.9642 0.9642 1.0298 1.0298 1.0682 1.0682 1.1416 1.1416 3.0942 3.0942 3.3688 3.3688 5.0856 5.0856 5.1814 5.1814 5.2987 5.2987 6.3624 6.3624 6.6321 6.6321 7.3064 7.3064 7.5869 7.5869 8.6264 8.6264 9.9194 9.9194 10.0742 10.0742 10.5599 10.5599 11.1189 11.1189 11.5207 11.5207 11.8889 11.8889 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 0.1318 ( 14038 PWs) bands (ev): -12.9632 -12.9632 -4.0578 -4.0578 -3.1748 -3.1748 -2.6727 -2.6727 -1.5353 -1.5353 -0.3548 -0.3548 -0.0072 -0.0072 0.0155 0.0155 0.1565 0.1565 0.2402 0.2402 0.2506 0.2506 0.3140 0.3140 0.3381 0.3381 0.3607 0.3607 0.4322 0.4322 0.5401 0.5401 0.6456 0.6456 0.7157 0.7157 0.7551 0.7551 0.8015 0.8015 0.8206 0.8206 0.8916 0.8916 0.9449 0.9449 0.9619 0.9619 1.0321 1.0321 1.0647 1.0647 1.1905 1.1905 3.1085 3.1085 3.4626 3.4626 4.9165 4.9165 5.1040 5.1040 5.2775 5.2775 6.4091 6.4091 6.9372 6.9372 7.2558 7.2558 7.5609 7.5609 8.7290 8.7290 9.6649 9.6649 10.1324 10.1324 10.2893 10.2893 10.8743 10.8743 11.5349 11.5349 11.7797 11.7797 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 ( 14044 PWs) bands (ev): -12.9046 -12.9046 -3.4869 -3.4869 -2.8631 -2.8631 -2.8053 -2.8053 -1.7030 -1.7030 -0.5925 -0.5925 0.0322 0.0322 0.1933 0.1933 0.2421 0.2421 0.3507 0.3507 0.3806 0.3806 0.3950 0.3950 0.3981 0.3981 0.4090 0.4090 0.4792 0.4792 0.5228 0.5228 0.6518 0.6518 0.6855 0.6855 0.7511 0.7511 0.7594 0.7594 0.7816 0.7816 0.7846 0.7846 0.8520 0.8520 0.8589 0.8589 0.8787 0.8787 1.0022 1.0022 1.0685 1.0685 2.1430 2.1430 2.5130 2.5130 3.8538 3.8538 4.9609 4.9609 6.1157 6.1157 6.5492 6.5492 6.7745 6.7745 6.8774 6.8774 7.0622 7.0622 8.9632 8.9632 9.4050 9.4050 10.0856 10.0856 11.0000 11.0000 11.4065 11.4065 12.0059 12.0059 12.1860 12.1860 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 0.1318 ( 14027 PWs) bands (ev): -12.9046 -12.9046 -3.4814 -3.4814 -2.9423 -2.9423 -2.7277 -2.7277 -1.7039 -1.7039 -0.5879 -0.5879 0.0329 0.0329 0.1913 0.1913 0.2565 0.2565 0.3556 0.3556 0.3697 0.3697 0.3954 0.3954 0.4007 0.4007 0.4114 0.4114 0.4841 0.4841 0.5176 0.5176 0.6468 0.6468 0.6906 0.6906 0.7458 0.7458 0.7610 0.7610 0.7804 0.7804 0.7888 0.7888 0.8538 0.8538 0.8622 0.8622 0.8776 0.8776 0.9932 0.9932 1.0612 1.0612 2.0469 2.0469 2.5540 2.5540 3.9630 3.9630 4.9119 4.9119 6.1168 6.1168 6.4582 6.4582 6.8352 6.8352 6.8669 6.8669 7.0980 7.0980 9.0909 9.0909 9.4741 9.4741 10.1547 10.1547 10.6836 10.6836 11.4331 11.4331 11.7441 11.7441 12.1471 12.1471 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 ( 14069 PWs) bands (ev): -12.9287 -12.9287 -3.8152 -3.8152 -3.0494 -3.0494 -2.6013 -2.6013 -1.5984 -1.5984 -0.3164 -0.3164 -0.2413 -0.2413 0.0695 0.0695 0.1190 0.1190 0.2218 0.2218 0.3004 0.3004 0.3393 0.3393 0.3761 0.3761 0.4150 0.4150 0.4296 0.4296 0.5936 0.5936 0.6248 0.6248 0.7226 0.7226 0.7429 0.7429 0.8112 0.8112 0.8311 0.8311 0.8424 0.8424 0.8889 0.8889 0.9508 0.9508 0.9590 0.9590 1.0273 1.0273 1.2255 1.2255 3.1031 3.1031 3.5502 3.5502 3.9004 3.9004 4.7120 4.7120 4.9920 4.9920 5.7675 5.7675 6.5188 6.5188 6.7408 6.7408 7.1604 7.1604 10.2728 10.2728 10.5587 10.5587 10.6393 10.6393 10.6720 10.6720 10.9961 10.9961 11.6247 11.6247 11.7080 11.7080 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 0.1318 ( 14060 PWs) bands (ev): -12.9287 -12.9287 -3.8265 -3.8265 -3.0176 -3.0176 -2.6161 -2.6161 -1.6009 -1.6009 -0.3200 -0.3200 -0.2390 -0.2390 0.0709 0.0709 0.1169 0.1169 0.2287 0.2287 0.3107 0.3107 0.3453 0.3453 0.3707 0.3707 0.4074 0.4074 0.4430 0.4430 0.5704 0.5704 0.6270 0.6270 0.7193 0.7193 0.7398 0.7398 0.8089 0.8089 0.8242 0.8242 0.8390 0.8390 0.8740 0.8740 0.9496 0.9496 0.9565 0.9565 1.0262 1.0262 1.2334 1.2334 3.1098 3.1098 3.5208 3.5208 3.9949 3.9949 4.8087 4.8087 5.0867 5.0867 5.5020 5.5020 6.3977 6.3977 6.9303 6.9303 7.0458 7.0458 10.4235 10.4235 10.4602 10.4602 10.5792 10.5792 10.9591 10.9591 11.3311 11.3311 11.5173 11.5173 11.8819 11.8819 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 ( 14070 PWs) bands (ev): -12.8714 -12.8714 -3.3029 -3.3029 -2.7167 -2.7167 -2.6491 -2.6491 -1.7412 -1.7412 -0.5524 -0.5524 -0.2454 -0.2454 0.1137 0.1137 0.2150 0.2150 0.2655 0.2655 0.3285 0.3285 0.3839 0.3839 0.4373 0.4373 0.4753 0.4753 0.4916 0.4916 0.5354 0.5354 0.6092 0.6092 0.6844 0.6844 0.7331 0.7331 0.7434 0.7434 0.7949 0.7949 0.8139 0.8139 0.8716 0.8716 0.8823 0.8823 0.9507 0.9507 1.0332 1.0332 1.1460 1.1460 2.4191 2.4191 2.6866 2.6866 3.7482 3.7482 4.7100 4.7100 4.8778 4.8778 5.7037 5.7037 5.9500 5.9500 6.1812 6.1812 6.3956 6.3956 10.0797 10.0797 10.1808 10.1808 10.2130 10.2130 11.1549 11.1549 11.3587 11.3587 12.0423 12.0423 12.2175 12.2176 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 0.1318 ( 14078 PWs) bands (ev): -12.8714 -12.8714 -3.2980 -3.2980 -2.7751 -2.7751 -2.5938 -2.5938 -1.7422 -1.7422 -0.5526 -0.5526 -0.2483 -0.2483 0.1338 0.1338 0.2135 0.2135 0.2622 0.2622 0.3316 0.3316 0.3841 0.3841 0.4292 0.4292 0.4785 0.4785 0.4898 0.4898 0.5405 0.5405 0.6099 0.6099 0.6832 0.6832 0.7294 0.7294 0.7466 0.7466 0.7977 0.7977 0.8153 0.8153 0.8714 0.8714 0.8839 0.8839 0.9561 0.9561 1.0333 1.0333 1.1353 1.1353 2.3490 2.3490 2.7064 2.7064 3.7648 3.7648 4.6378 4.6378 4.9585 4.9585 5.7290 5.7290 5.9263 5.9263 6.1082 6.1082 6.6073 6.6073 9.8042 9.8042 9.9116 9.9116 10.2218 10.2218 11.2799 11.2799 11.4440 11.4440 11.7955 11.7955 12.2222 12.2222 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 ( 14090 PWs) bands (ev): -12.8166 -12.8166 -2.9395 -2.9395 -2.4422 -2.4422 -2.3558 -2.3558 -1.8890 -1.8890 -0.7179 -0.7179 -0.3605 -0.3605 0.0520 0.0520 0.1604 0.1604 0.1784 0.1784 0.2529 0.2529 0.3521 0.3521 0.4514 0.4514 0.5072 0.5072 0.5269 0.5269 0.5719 0.5719 0.6284 0.6284 0.6636 0.6636 0.7305 0.7305 0.7572 0.7572 0.8702 0.8702 0.8822 0.8822 0.9114 0.9114 0.9482 0.9482 0.9984 0.9984 1.1064 1.1064 1.1502 1.1502 2.7020 2.7020 2.9415 2.9415 3.0558 3.0558 3.6674 3.6674 4.6772 4.6772 4.8901 4.8901 5.3178 5.3178 5.4885 5.4885 5.7688 5.7688 9.1248 9.1248 9.2325 9.2325 9.5548 9.5548 10.3148 10.3148 11.7965 11.7965 12.1646 12.1646 13.0287 13.0287 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 0.1318 ( 14083 PWs) bands (ev): -12.8166 -12.8166 -2.9382 -2.9382 -2.4477 -2.4477 -2.3527 -2.3527 -1.8883 -1.8883 -0.7141 -0.7141 -0.3650 -0.3650 0.0576 0.0576 0.1472 0.1472 0.1770 0.1770 0.2574 0.2574 0.3356 0.3356 0.4497 0.4497 0.5029 0.5029 0.5312 0.5312 0.5744 0.5744 0.6348 0.6348 0.6607 0.6607 0.7327 0.7327 0.7593 0.7593 0.8706 0.8706 0.8865 0.8865 0.9115 0.9115 0.9555 0.9555 1.0058 1.0058 1.1125 1.1125 1.1542 1.1542 2.6765 2.6765 2.9605 2.9605 3.0080 3.0080 3.8006 3.8006 4.5719 4.5719 4.9601 4.9601 5.1265 5.1265 5.4178 5.4178 5.9114 5.9114 9.1935 9.1935 9.4701 9.4701 9.6027 9.6027 10.6588 10.6588 11.5240 11.5240 11.7872 11.7872 11.9601 11.9601 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 7.7823 ev ! total energy = -675.06094430 Ry Harris-Foulkes estimate = -675.06094430 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -499.44000976 Ry hartree contribution = 322.24607152 Ry xc contribution = -208.25953371 Ry ewald contribution = -289.60744431 Ry smearing contrib. (-TS) = -0.00002805 Ry convergence has been achieved in 10 iterations Writing output data file CsZn4P3.save init_run : 2.30s CPU 2.44s WALL ( 1 calls) electrons : 69.18s CPU 70.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.82s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 58.34s CPU 59.06s WALL ( 11 calls) sum_band : 8.52s CPU 8.60s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 2.38s CPU 2.41s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.32s WALL ( 276 calls) cegterg : 52.88s CPU 53.28s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.10s WALL ( 132 calls) addusdens : 0.92s CPU 0.93s WALL ( 11 calls) Called by *egterg: h_psi : 35.24s CPU 35.44s WALL ( 640 calls) s_psi : 3.48s CPU 3.39s WALL ( 640 calls) g_psi : 0.07s CPU 0.10s WALL ( 496 calls) cdiaghg : 8.33s CPU 8.35s WALL ( 616 calls) cegterg:over : 2.72s CPU 2.64s WALL ( 496 calls) cegterg:upda : 2.22s CPU 2.30s WALL ( 496 calls) cegterg:last : 0.77s CPU 0.78s WALL ( 133 calls) cdiaghg:chol : 0.44s CPU 0.50s WALL ( 616 calls) cdiaghg:inve : 0.31s CPU 0.35s WALL ( 616 calls) cdiaghg:para : 0.52s CPU 0.65s WALL ( 1232 calls) Called by h_psi: h_psi:vloc : 27.48s CPU 27.83s WALL ( 640 calls) h_psi:vnl : 7.66s CPU 7.50s WALL ( 640 calls) add_vuspsi : 4.19s CPU 4.23s WALL ( 640 calls) General routines calbec : 4.65s CPU 4.39s WALL ( 772 calls) fft : 0.07s CPU 0.08s WALL ( 211 calls) fftw : 30.49s CPU 31.06s WALL ( 151700 calls) Parallel routines fft_scatter : 9.15s CPU 9.69s WALL ( 151911 calls) PWSCF : 1m15.44s CPU 1m18.37s WALL This run was terminated on: 17:29:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=