Program PWSCF v.5.4.0 starts on 7Apr2017 at 11:54:30 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 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 22 22 6 1666 1666 236 Max 25 25 7 1674 1674 248 Sum 1597 1597 437 120309 120309 17487 bravais-lattice index = 14 lattice parameter (alat) = 7.8970 a.u. unit-cell volume = 1245.7662 (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)= 7.896976 celldm(2)= 1.000000 celldm(3)= 2.529613 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 2.529613 ) 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 0.395317 ) 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 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 As 5.00 74.92160 As( 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 0.1317725), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1317725), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1317725), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1317725), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1317725), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1317725), 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: 120309 G-vectors FFT dimensions: ( 45, 45, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 428, 86) NL pseudopotentials 0.78 Mb ( 214, 240) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1674) G-vector shells 0.01 Mb ( 848) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.25 Mb ( 428, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.63 Mb ( 240, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 71.94745, renormalised to 72.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 2.2 total cpu time spent up to now is 18.6 secs total energy = -694.20819099 Ry Harris-Foulkes estimate = -694.36417649 Ry estimated scf accuracy < 0.24437409 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 4.8 total cpu time spent up to now is 27.4 secs total energy = -694.21992077 Ry Harris-Foulkes estimate = -694.32164582 Ry estimated scf accuracy < 0.18029931 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 4.8 total cpu time spent up to now is 35.3 secs total energy = -694.24767680 Ry Harris-Foulkes estimate = -694.32616288 Ry estimated scf accuracy < 0.26578866 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 3.5 total cpu time spent up to now is 42.2 secs total energy = -694.28449308 Ry Harris-Foulkes estimate = -694.28604342 Ry estimated scf accuracy < 0.00352232 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-06, avg # of iterations = 5.2 total cpu time spent up to now is 51.8 secs total energy = -694.28556581 Ry Harris-Foulkes estimate = -694.28594128 Ry estimated scf accuracy < 0.00084836 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.3 total cpu time spent up to now is 59.0 secs total energy = -694.28574576 Ry Harris-Foulkes estimate = -694.28576935 Ry estimated scf accuracy < 0.00005139 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 3.4 total cpu time spent up to now is 66.8 secs total energy = -694.28576180 Ry Harris-Foulkes estimate = -694.28576370 Ry estimated scf accuracy < 0.00000463 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 3.1 total cpu time spent up to now is 74.8 secs total energy = -694.28576322 Ry Harris-Foulkes estimate = -694.28576316 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-11, avg # of iterations = 4.0 total cpu time spent up to now is 84.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15017 PWs) bands (ev): -13.4086 -13.4086 -4.7041 -4.7041 -3.9750 -3.9750 -3.2683 -3.2683 -1.9097 -1.9097 -0.6260 -0.6260 -0.3633 -0.3633 -0.2634 -0.2634 -0.0322 -0.0322 -0.0218 -0.0218 -0.0042 -0.0042 0.0504 0.0504 0.0841 0.0841 0.1144 0.1144 0.1967 0.1967 0.2520 0.2520 0.4097 0.4097 0.5023 0.5023 0.5112 0.5112 0.5167 0.5167 0.5334 0.5334 0.5715 0.5715 0.6696 0.6696 0.7123 0.7123 0.7193 0.7193 0.8623 0.8623 0.8758 0.8758 2.8416 2.8416 4.5027 4.5027 4.8663 4.8663 4.9450 4.9450 5.9465 5.9465 6.0260 6.0260 7.3672 7.3672 7.4785 7.4785 7.6539 7.6539 7.7269 7.7269 8.5396 8.5396 8.8866 8.8866 8.8960 8.8960 9.7372 9.7372 10.5650 10.5650 11.5334 11.5337 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 0.1837 0.1837 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1318 ( 15049 PWs) bands (ev): -13.4086 -13.4086 -4.7296 -4.7296 -3.8749 -3.8749 -3.3607 -3.3607 -1.8974 -1.8974 -0.6291 -0.6291 -0.3600 -0.3600 -0.2661 -0.2661 -0.0480 -0.0480 -0.0216 -0.0216 -0.0047 -0.0047 0.0651 0.0651 0.0960 0.0960 0.0968 0.0968 0.1777 0.1777 0.2465 0.2465 0.4477 0.4477 0.5020 0.5020 0.5184 0.5184 0.5335 0.5335 0.5416 0.5416 0.5717 0.5717 0.6692 0.6692 0.7120 0.7120 0.7193 0.7193 0.8607 0.8607 0.8852 0.8852 2.6837 2.6837 4.8359 4.8359 4.8568 4.8568 4.9110 4.9110 6.0248 6.0248 6.1141 6.1141 6.7629 6.7629 7.4702 7.4702 7.5008 7.5008 7.6387 7.6387 8.6768 8.6768 9.0129 9.0129 9.5029 9.5029 9.9538 9.9538 10.2930 10.2930 11.2685 11.2685 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 0.9999 0.9999 0.4078 0.4078 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 ( 15045 PWs) bands (ev): -13.3800 -13.3800 -4.4991 -4.4991 -3.7950 -3.7950 -3.2949 -3.2949 -1.9787 -1.9787 -0.7275 -0.7275 -0.4484 -0.4484 -0.1639 -0.1639 -0.0387 -0.0387 0.0265 0.0265 0.0403 0.0403 0.0813 0.0813 0.0974 0.0974 0.1428 0.1428 0.1730 0.1730 0.3036 0.3036 0.3794 0.3794 0.4719 0.4719 0.5115 0.5115 0.5454 0.5454 0.5507 0.5507 0.6070 0.6070 0.6615 0.6615 0.6842 0.6842 0.7283 0.7283 0.7732 0.7732 0.8021 0.8021 2.6470 2.6470 3.2394 3.2394 4.5373 4.5373 4.9521 4.9521 5.2399 5.2399 6.2356 6.2356 6.3737 6.3737 7.0803 7.0803 7.4977 7.4977 8.3008 8.3008 9.4688 9.4688 9.5292 9.5292 10.3385 10.3385 10.7098 10.7098 11.2096 11.2096 11.5614 11.5614 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 ( 15044 PWs) bands (ev): -13.3800 -13.3800 -4.5140 -4.5140 -3.7444 -3.7444 -3.3302 -3.3302 -1.9794 -1.9794 -0.7322 -0.7322 -0.4478 -0.4478 -0.1674 -0.1674 -0.0413 -0.0413 0.0262 0.0262 0.0384 0.0384 0.0877 0.0877 0.1048 0.1048 0.1313 0.1313 0.1916 0.1916 0.2738 0.2738 0.3891 0.3891 0.4660 0.4660 0.5073 0.5073 0.5370 0.5370 0.5524 0.5524 0.6069 0.6069 0.6612 0.6612 0.6828 0.6828 0.7322 0.7322 0.7704 0.7704 0.8241 0.8241 2.6465 2.6465 3.3309 3.3309 4.5455 4.5455 4.7198 4.7198 5.2170 5.2170 6.2890 6.2890 6.6869 6.6869 7.0152 7.0152 7.4711 7.4711 8.4090 8.4090 9.1568 9.1568 9.6336 9.6336 9.9147 9.9147 10.6242 10.6242 11.2304 11.2304 11.5362 11.5363 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 ( 15060 PWs) bands (ev): -13.3329 -13.3329 -4.0246 -4.0246 -3.4839 -3.4839 -3.4286 -3.4286 -2.1203 -2.1203 -0.9643 -0.9643 -0.4385 -0.4385 -0.0135 -0.0135 0.0424 0.0424 0.1264 0.1264 0.1462 0.1462 0.1552 0.1552 0.1658 0.1658 0.1719 0.1719 0.2429 0.2429 0.2885 0.2885 0.4210 0.4210 0.4473 0.4473 0.5016 0.5016 0.5094 0.5094 0.5311 0.5311 0.5318 0.5318 0.5930 0.5930 0.5947 0.5947 0.6136 0.6136 0.7008 0.7008 0.7669 0.7669 1.9192 1.9192 2.2249 2.2249 3.4470 3.4470 4.5664 4.5664 6.0317 6.0317 6.3179 6.3179 6.4298 6.4298 6.7746 6.7746 6.9574 6.9574 8.5197 8.5197 8.9860 8.9860 9.7075 9.7075 10.5325 10.5325 11.2038 11.2038 11.6886 11.6886 11.8579 11.8579 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 ( 15078 PWs) bands (ev): -13.3329 -13.3329 -4.0175 -4.0175 -3.5560 -3.5560 -3.3612 -3.3612 -2.1208 -2.1208 -0.9610 -0.9610 -0.4371 -0.4371 -0.0139 -0.0139 0.0497 0.0497 0.1297 0.1297 0.1395 0.1395 0.1559 0.1559 0.1664 0.1664 0.1752 0.1752 0.2431 0.2431 0.2897 0.2897 0.4151 0.4151 0.4523 0.4523 0.4990 0.4990 0.5107 0.5107 0.5303 0.5303 0.5354 0.5354 0.5945 0.5945 0.5974 0.5974 0.6123 0.6123 0.6969 0.6969 0.7583 0.7583 1.8280 1.8280 2.2597 2.2597 3.5736 3.5736 4.4780 4.4780 6.0357 6.0357 6.1934 6.1934 6.5746 6.5746 6.7405 6.7405 7.0086 7.0086 8.6751 8.6751 9.0132 9.0132 9.7181 9.7181 10.2543 10.2543 11.2122 11.2122 11.3777 11.3777 11.7867 11.7867 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 ( 15056 PWs) bands (ev): -13.3522 -13.3522 -4.3027 -4.3027 -3.6264 -3.6264 -3.2728 -3.2728 -2.0396 -2.0396 -0.7073 -0.7073 -0.6626 -0.6626 -0.1118 -0.1118 -0.0690 -0.0690 0.0131 0.0131 0.0766 0.0766 0.1093 0.1093 0.1409 0.1409 0.1833 0.1833 0.2003 0.2003 0.3257 0.3257 0.3862 0.3862 0.4770 0.4770 0.5002 0.5002 0.5433 0.5433 0.5585 0.5585 0.5770 0.5770 0.6050 0.6050 0.6776 0.6776 0.6813 0.6813 0.7357 0.7357 0.8328 0.8328 2.6745 2.6745 3.3989 3.3989 3.6535 3.6535 4.5040 4.5040 4.6058 4.6058 5.5947 5.5947 6.3323 6.3323 6.4818 6.4818 6.9494 6.9494 9.8174 9.8174 10.1228 10.1228 10.2640 10.2640 10.3410 10.3410 10.7800 10.7800 11.2187 11.2187 11.3006 11.3006 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 ( 15041 PWs) bands (ev): -13.3522 -13.3522 -4.3099 -4.3099 -3.6110 -3.6110 -3.2764 -3.2764 -2.0418 -2.0418 -0.7091 -0.7091 -0.6630 -0.6630 -0.1099 -0.1099 -0.0695 -0.0695 0.0170 0.0170 0.0863 0.0863 0.1128 0.1128 0.1375 0.1375 0.1721 0.1721 0.2114 0.2114 0.3060 0.3060 0.3899 0.3899 0.4733 0.4733 0.4999 0.4999 0.5411 0.5411 0.5552 0.5552 0.5727 0.5727 0.6003 0.6003 0.6756 0.6756 0.6812 0.6812 0.7349 0.7349 0.8368 0.8368 2.6668 2.6668 3.3689 3.3689 3.7297 3.7297 4.6025 4.6025 4.7285 4.7285 5.2928 5.2928 6.2077 6.2077 6.7031 6.7031 6.8396 6.8396 9.9640 9.9640 10.0014 10.0014 10.3403 10.3403 10.4731 10.4731 11.1032 11.1032 11.1538 11.1538 11.4949 11.4949 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 ( 15030 PWs) bands (ev): -13.3063 -13.3063 -3.8625 -3.8625 -3.3529 -3.3529 -3.2908 -3.2908 -2.1658 -2.1658 -0.9380 -0.9380 -0.6713 -0.6713 -0.0597 -0.0597 0.0097 0.0097 0.0549 0.0549 0.1084 0.1084 0.1442 0.1442 0.1914 0.1914 0.2308 0.2308 0.2539 0.2539 0.3103 0.3103 0.3921 0.3921 0.4421 0.4421 0.4868 0.4868 0.4947 0.4947 0.5415 0.5415 0.5572 0.5572 0.5985 0.5985 0.6185 0.6185 0.6711 0.6711 0.7200 0.7200 0.8142 0.8142 2.1951 2.1951 2.3983 2.3983 3.3507 3.3507 4.3451 4.3451 4.7543 4.7543 5.5185 5.5185 5.7811 5.7811 5.9617 5.9617 6.1071 6.1071 9.6599 9.6599 9.6808 9.6808 9.8766 9.8766 10.8239 10.8239 11.1030 11.1030 11.5275 11.5275 11.8762 11.8762 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 ( 15057 PWs) bands (ev): -13.3063 -13.3063 -3.8568 -3.8568 -3.4057 -3.4057 -3.2428 -3.2428 -2.1662 -2.1662 -0.9377 -0.9377 -0.6716 -0.6716 -0.0475 -0.0475 0.0087 0.0087 0.0528 0.0528 0.1097 0.1097 0.1440 0.1440 0.1873 0.1873 0.2339 0.2339 0.2512 0.2512 0.3139 0.3139 0.3923 0.3923 0.4416 0.4416 0.4871 0.4871 0.4943 0.4943 0.5434 0.5434 0.5586 0.5586 0.5995 0.5995 0.6196 0.6196 0.6749 0.6749 0.7211 0.7211 0.8054 0.8054 2.1280 2.1280 2.4200 2.4200 3.3842 3.3842 4.2531 4.2531 4.8296 4.8296 5.5392 5.5392 5.7505 5.7505 5.8829 5.8829 6.3607 6.3607 9.3385 9.3385 9.5162 9.5162 9.7596 9.7596 10.9455 10.9455 11.1917 11.1917 11.4186 11.4186 11.8732 11.8732 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 ( 15054 PWs) bands (ev): -13.2626 -13.2626 -3.5501 -3.5501 -3.1118 -3.1118 -3.0373 -3.0373 -2.3038 -2.3038 -1.0959 -1.0959 -0.7684 -0.7684 -0.1070 -0.1070 -0.0215 -0.0215 -0.0093 -0.0093 0.0435 0.0435 0.1132 0.1132 0.2113 0.2113 0.2786 0.2786 0.2849 0.2849 0.3382 0.3382 0.3872 0.3872 0.4182 0.4182 0.4673 0.4673 0.4985 0.4985 0.6049 0.6049 0.6147 0.6147 0.6312 0.6312 0.6741 0.6741 0.7141 0.7141 0.7734 0.7734 0.8074 0.8074 2.4784 2.4784 2.6241 2.6241 2.8412 2.8412 3.4177 3.4177 4.5014 4.5014 4.7138 4.7138 5.1229 5.1229 5.2181 5.2181 5.5192 5.5192 8.7418 8.7418 8.8004 8.8004 9.1600 9.1600 9.9085 9.9085 11.5393 11.5393 11.7515 11.7515 12.5841 12.5841 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 ( 15052 PWs) bands (ev): -13.2626 -13.2626 -3.5489 -3.5489 -3.1174 -3.1174 -3.0335 -3.0335 -2.3034 -2.3034 -1.0938 -1.0938 -0.7698 -0.7698 -0.1062 -0.1062 -0.0277 -0.0277 -0.0119 -0.0119 0.0456 0.0456 0.1037 0.1037 0.2084 0.2084 0.2756 0.2756 0.2910 0.2910 0.3376 0.3376 0.3920 0.3920 0.4165 0.4165 0.4703 0.4703 0.4988 0.4988 0.6049 0.6049 0.6171 0.6171 0.6323 0.6323 0.6795 0.6795 0.7197 0.7197 0.7739 0.7739 0.8118 0.8118 2.4491 2.4491 2.6475 2.6475 2.7992 2.7992 3.5505 3.5505 4.4039 4.4039 4.7580 4.7580 4.9342 4.9342 5.1510 5.1510 5.6743 5.6743 8.7902 8.7902 9.0386 9.0386 9.1738 9.1738 10.3242 10.3242 11.2365 11.2365 11.3874 11.3874 11.5959 11.5959 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 7.6336 ev ! total energy = -694.28576329 Ry Harris-Foulkes estimate = -694.28576329 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -495.73179326 Ry hartree contribution = 319.79958927 Ry xc contribution = -229.72173262 Ry ewald contribution = -288.63177757 Ry smearing contrib. (-TS) = -0.00004911 Ry convergence has been achieved in 9 iterations Writing output data file CsZn4As3.save init_run : 6.59s CPU 3.56s WALL ( 1 calls) electrons : 124.18s CPU 79.11s WALL ( 1 calls) Called by init_run: wfcinit : 5.21s CPU 2.71s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 101.14s CPU 66.89s WALL ( 10 calls) sum_band : 17.23s CPU 8.99s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.05s WALL ( 10 calls) newd : 5.97s CPU 3.26s WALL ( 10 calls) mix_rho : 0.12s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.15s WALL ( 252 calls) cegterg : 97.15s CPU 64.84s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.00s CPU 1.02s WALL ( 120 calls) addusdens : 0.60s CPU 0.40s WALL ( 10 calls) Called by *egterg: h_psi : 68.86s CPU 41.21s WALL ( 585 calls) s_psi : 3.49s CPU 2.16s WALL ( 585 calls) g_psi : 0.05s CPU 0.05s WALL ( 453 calls) cdiaghg : 19.95s CPU 17.12s WALL ( 561 calls) cegterg:over : 3.08s CPU 2.52s WALL ( 453 calls) cegterg:upda : 2.72s CPU 1.89s WALL ( 453 calls) cegterg:last : 0.51s CPU 0.52s WALL ( 120 calls) cdiaghg:chol : 0.68s CPU 0.61s WALL ( 561 calls) cdiaghg:inve : 0.45s CPU 0.43s WALL ( 561 calls) cdiaghg:para : 1.33s CPU 1.07s WALL ( 1122 calls) Called by h_psi: h_psi:vloc : 59.96s CPU 35.77s WALL ( 585 calls) h_psi:vnl : 8.76s CPU 5.36s WALL ( 585 calls) add_vuspsi : 5.05s CPU 3.04s WALL ( 585 calls) General routines calbec : 5.36s CPU 3.17s WALL ( 705 calls) fft : 0.38s CPU 0.20s WALL ( 192 calls) fftw : 70.52s CPU 41.11s WALL ( 140404 calls) Parallel routines fft_scatter : 53.34s CPU 31.86s WALL ( 140596 calls) PWSCF : 2m16.90s CPU 1m30.14s WALL This run was terminated on: 11:56: 0 7Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=