Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:50 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 59 34 9 3282 1438 213 Max 61 35 10 3285 1463 220 Sum 2149 1237 349 118223 52323 7797 bravais-lattice index = 14 lattice parameter (alat) = 9.7888 a.u. unit-cell volume = 1202.7684 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 4 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.788781 celldm(2)= 1.000000 celldm(3)= 1.480695 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.480695 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.675359 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 PseudoPot. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. 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 0.2251195), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2251195), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2251195), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2251195), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2251195), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2251195), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2251195), wk = 0.0800000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 118223 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 52323 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 382, 68) NL pseudopotentials 0.58 Mb ( 191, 198) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3285) G-vector shells 0.01 Mb ( 1572) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 382, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.41 Mb ( 198, 2, 68) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 55.98799, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 73.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 7.9 secs total energy = -463.69857888 Ry Harris-Foulkes estimate = -464.78398712 Ry estimated scf accuracy < 1.38529861 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 7.2 total cpu time spent up to now is 12.4 secs total energy = -460.32875329 Ry Harris-Foulkes estimate = -466.75501623 Ry estimated scf accuracy < 32.90026006 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 5.2 total cpu time spent up to now is 16.5 secs total energy = -464.59071620 Ry Harris-Foulkes estimate = -464.70448007 Ry estimated scf accuracy < 0.36678479 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 1.6 total cpu time spent up to now is 18.6 secs total energy = -464.57021544 Ry Harris-Foulkes estimate = -464.60755376 Ry estimated scf accuracy < 0.16608747 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 6.1 total cpu time spent up to now is 21.6 secs total energy = -464.57502795 Ry Harris-Foulkes estimate = -464.58654857 Ry estimated scf accuracy < 0.09263689 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 6.4 total cpu time spent up to now is 24.5 secs total energy = -464.56570704 Ry Harris-Foulkes estimate = -464.57876868 Ry estimated scf accuracy < 0.05914778 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 4.8 total cpu time spent up to now is 27.2 secs total energy = -464.56820769 Ry Harris-Foulkes estimate = -464.57249094 Ry estimated scf accuracy < 0.01517833 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 7.0 total cpu time spent up to now is 30.6 secs total energy = -464.56920368 Ry Harris-Foulkes estimate = -464.57039614 Ry estimated scf accuracy < 0.00341199 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-06, avg # of iterations = 4.1 total cpu time spent up to now is 33.3 secs total energy = -464.56935610 Ry Harris-Foulkes estimate = -464.56963318 Ry estimated scf accuracy < 0.00075156 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 5.3 total cpu time spent up to now is 36.8 secs total energy = -464.56955375 Ry Harris-Foulkes estimate = -464.56957048 Ry estimated scf accuracy < 0.00005427 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-08, avg # of iterations = 6.5 total cpu time spent up to now is 40.1 secs total energy = -464.56955145 Ry Harris-Foulkes estimate = -464.56957870 Ry estimated scf accuracy < 0.00005643 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-08, avg # of iterations = 5.3 total cpu time spent up to now is 42.9 secs total energy = -464.56956384 Ry Harris-Foulkes estimate = -464.56956419 Ry estimated scf accuracy < 0.00000141 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 4.7 total cpu time spent up to now is 46.2 secs total energy = -464.56956429 Ry Harris-Foulkes estimate = -464.56956460 Ry estimated scf accuracy < 0.00000091 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 4.8 total cpu time spent up to now is 48.7 secs total energy = -464.56956438 Ry Harris-Foulkes estimate = -464.56956440 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-11, avg # of iterations = 5.7 total cpu time spent up to now is 52.4 secs total energy = -464.56956442 Ry Harris-Foulkes estimate = -464.56956443 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-11, avg # of iterations = 2.2 total cpu time spent up to now is 54.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6583 PWs) bands (ev): -38.5099 -38.5099 -19.7100 -19.7100 -19.3301 -19.3301 -19.3263 -19.3263 -16.6634 -16.6634 -16.4150 -16.4150 -6.2031 -6.2031 -6.0369 -6.0369 -3.1167 -3.1167 -3.0472 -3.0472 -2.9951 -2.9951 -2.9554 -2.9554 -2.8747 -2.8747 -2.7244 -2.7244 -2.6421 -2.6421 -2.6045 -2.6045 -2.5858 -2.5858 -2.5583 -2.5583 -1.7626 -1.7626 -0.9873 -0.9873 -0.9670 -0.9670 -0.7501 -0.7501 -0.2764 -0.2764 -0.2577 -0.2577 3.0215 3.0215 3.5799 3.5799 3.7534 3.7534 3.7756 3.7756 3.9715 3.9715 4.0107 4.0107 4.4777 4.4777 5.8214 5.8214 5.8372 5.8372 6.9206 6.9206 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2251 ( 6554 PWs) bands (ev): -38.5099 -38.5099 -19.7099 -19.7099 -19.3301 -19.3301 -19.3262 -19.3262 -16.6629 -16.6629 -16.4153 -16.4153 -6.2806 -6.2806 -5.9934 -5.9934 -3.1120 -3.1120 -2.9942 -2.9942 -2.9576 -2.9576 -2.9487 -2.9487 -2.7711 -2.7711 -2.7000 -2.7000 -2.6401 -2.6401 -2.5962 -2.5962 -2.5844 -2.5844 -2.5617 -2.5617 -1.7296 -1.7296 -1.0633 -1.0633 -0.9700 -0.9700 -0.9488 -0.9488 -0.2871 -0.2871 -0.2681 -0.2681 2.8709 2.8709 3.2707 3.2707 3.4893 3.4893 3.5183 3.5183 4.2560 4.2560 4.2880 4.2880 5.2594 5.2594 5.8716 5.8716 5.8871 5.8871 6.9902 6.9902 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6545 PWs) bands (ev): -38.5098 -38.5098 -19.7104 -19.7104 -19.3303 -19.3303 -19.3270 -19.3270 -16.6419 -16.6419 -16.4353 -16.4353 -6.1736 -6.1736 -6.0274 -6.0274 -3.0756 -3.0756 -3.0487 -3.0487 -2.9776 -2.9776 -2.9382 -2.9382 -2.8357 -2.8357 -2.7159 -2.7159 -2.6284 -2.6284 -2.5875 -2.5875 -2.5714 -2.5714 -2.5594 -2.5594 -1.8495 -1.8495 -1.2641 -1.2641 -1.0629 -1.0629 -0.5999 -0.5999 -0.2634 -0.2634 -0.2476 -0.2476 2.3587 2.3587 2.8129 2.8129 3.6223 3.6223 3.8464 3.8464 4.3448 4.3448 4.5540 4.5540 5.1056 5.1056 6.0021 6.0021 6.2639 6.2639 6.3085 6.3085 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 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 0.2309 0.2251 ( 6558 PWs) bands (ev): -38.5098 -38.5098 -19.7104 -19.7104 -19.3303 -19.3303 -19.3271 -19.3271 -16.6416 -16.6416 -16.4354 -16.4354 -6.2366 -6.2366 -5.9993 -5.9993 -3.0895 -3.0895 -2.9791 -2.9791 -2.9716 -2.9716 -2.9288 -2.9288 -2.7623 -2.7623 -2.6642 -2.6642 -2.6267 -2.6267 -2.5849 -2.5849 -2.5704 -2.5704 -2.5452 -2.5452 -1.8068 -1.8068 -1.2964 -1.2964 -1.0493 -1.0493 -0.8043 -0.8043 -0.2911 -0.2911 -0.2567 -0.2567 2.2298 2.2298 2.6075 2.6075 3.4530 3.4530 3.9783 3.9783 4.1684 4.1684 4.9041 4.9041 5.5130 5.5130 5.9929 5.9929 6.3318 6.3318 6.5060 6.5060 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 0.0692 0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6536 PWs) bands (ev): -38.5097 -38.5097 -19.7111 -19.7111 -19.3307 -19.3307 -19.3282 -19.3282 -16.5925 -16.5925 -16.4828 -16.4828 -6.1131 -6.1131 -6.0252 -6.0252 -3.0538 -3.0538 -3.0326 -3.0326 -2.9430 -2.9430 -2.9125 -2.9125 -2.7499 -2.7499 -2.6837 -2.6837 -2.6034 -2.6034 -2.5806 -2.5806 -2.5159 -2.5159 -2.5028 -2.5028 -1.9575 -1.9575 -1.7111 -1.7111 -1.1882 -1.1882 -0.4893 -0.4893 -0.2554 -0.2554 -0.2479 -0.2479 1.8632 1.8632 2.2244 2.2244 3.4153 3.4153 3.7252 3.7252 4.4161 4.4161 4.9420 4.9420 5.6685 5.6685 6.5130 6.5130 6.6412 6.6412 6.8326 6.8326 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 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 0.4619 0.2251 ( 6543 PWs) bands (ev): -38.5097 -38.5097 -19.7111 -19.7111 -19.3307 -19.3307 -19.3282 -19.3282 -16.5924 -16.5924 -16.4827 -16.4827 -6.1455 -6.1455 -6.0278 -6.0278 -3.0483 -3.0483 -2.9935 -2.9935 -2.9437 -2.9437 -2.9108 -2.9108 -2.7298 -2.7298 -2.6581 -2.6581 -2.6018 -2.6018 -2.5772 -2.5772 -2.5106 -2.5106 -2.4640 -2.4640 -1.8758 -1.8758 -1.6553 -1.6553 -1.1771 -1.1771 -0.6389 -0.6389 -0.3598 -0.3598 -0.2534 -0.2534 1.7230 1.7230 2.1044 2.1044 3.3106 3.3106 3.8054 3.8054 4.1458 4.1458 5.2199 5.2199 6.1750 6.1750 6.6339 6.6339 6.8091 6.8091 6.8911 6.8911 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 0.2815 0.2815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6549 PWs) bands (ev): -38.5098 -38.5098 -19.7110 -19.7110 -19.3305 -19.3305 -19.3281 -19.3281 -16.6047 -16.6047 -16.4709 -16.4709 -6.1264 -6.1264 -6.0242 -6.0242 -3.0516 -3.0516 -3.0375 -3.0375 -2.9536 -2.9536 -2.9190 -2.9190 -2.7604 -2.7604 -2.6988 -2.6988 -2.5999 -2.5999 -2.5813 -2.5813 -2.5496 -2.5496 -2.5151 -2.5151 -1.9458 -1.9458 -1.5506 -1.5506 -1.2291 -1.2291 -0.4779 -0.4779 -0.2668 -0.2668 -0.2526 -0.2526 2.0172 2.0172 2.3050 2.3050 3.3063 3.3063 3.3668 3.3668 4.9843 4.9843 5.4012 5.4012 5.4959 5.4959 6.0084 6.0084 6.4851 6.4851 6.8535 6.8535 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 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 0.3464 0.2251 ( 6540 PWs) bands (ev): -38.5098 -38.5098 -19.7110 -19.7110 -19.3305 -19.3305 -19.3281 -19.3281 -16.6046 -16.6046 -16.4709 -16.4709 -6.1690 -6.1690 -6.0161 -6.0161 -3.0576 -3.0576 -2.9843 -2.9843 -2.9539 -2.9539 -2.9162 -2.9162 -2.7267 -2.7267 -2.6716 -2.6716 -2.5965 -2.5965 -2.5733 -2.5733 -2.5408 -2.5408 -2.4779 -2.4779 -1.8873 -1.8873 -1.5237 -1.5237 -1.2070 -1.2070 -0.6554 -0.6554 -0.3090 -0.3090 -0.2834 -0.2834 1.9262 1.9262 2.1029 2.1029 3.0057 3.0057 3.7616 3.7616 4.9010 4.9010 5.2139 5.2139 5.7490 5.7490 6.2750 6.2750 6.6337 6.6337 6.9808 6.9808 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 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 0.5774-0.0000 ( 6542 PWs) bands (ev): -38.5097 -38.5097 -19.7113 -19.7113 -19.3306 -19.3306 -19.3288 -19.3288 -16.5628 -16.5628 -16.5118 -16.5118 -6.0814 -6.0814 -6.0383 -6.0383 -3.0491 -3.0491 -3.0255 -3.0255 -2.9377 -2.9377 -2.9125 -2.9125 -2.7162 -2.7162 -2.6822 -2.6822 -2.6076 -2.6076 -2.5626 -2.5626 -2.5078 -2.5078 -2.4525 -2.4525 -1.8956 -1.8956 -1.8415 -1.8415 -1.3495 -1.3495 -0.3975 -0.3975 -0.2860 -0.2860 -0.2703 -0.2703 1.8805 1.8805 2.0771 2.0771 3.0086 3.0086 3.2065 3.2065 5.4159 5.4159 5.5299 5.5299 6.0989 6.0989 6.2499 6.2499 6.6123 6.6123 6.9038 6.9038 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 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 0.5774 0.2251 ( 6548 PWs) bands (ev): -38.5097 -38.5097 -19.7113 -19.7113 -19.3306 -19.3306 -19.3288 -19.3288 -16.5628 -16.5628 -16.5118 -16.5118 -6.1041 -6.1041 -6.0497 -6.0497 -3.0316 -3.0316 -2.9968 -2.9968 -2.9374 -2.9374 -2.9126 -2.9126 -2.6954 -2.6954 -2.6741 -2.6741 -2.6097 -2.6097 -2.5580 -2.5580 -2.4919 -2.4919 -2.4359 -2.4359 -1.8254 -1.8254 -1.7600 -1.7600 -1.3181 -1.3181 -0.5182 -0.5182 -0.3861 -0.3861 -0.3072 -0.3072 1.7769 1.7769 1.9269 1.9269 2.7055 2.7055 3.6173 3.6173 5.0041 5.0041 5.5509 5.5509 6.3058 6.3058 6.5481 6.5481 6.7903 6.7903 6.9897 6.9897 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 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 0.2309-0.2251 ( 6558 PWs) bands (ev): -38.5098 -38.5098 -19.7104 -19.7104 -19.3303 -19.3303 -19.3271 -19.3271 -16.6416 -16.6416 -16.4354 -16.4354 -6.2375 -6.2375 -5.9980 -5.9980 -3.0908 -3.0908 -2.9804 -2.9804 -2.9656 -2.9656 -2.9307 -2.9307 -2.7545 -2.7545 -2.6828 -2.6828 -2.6193 -2.6193 -2.5821 -2.5821 -2.5680 -2.5680 -2.5476 -2.5476 -1.8129 -1.8129 -1.2938 -1.2938 -1.0468 -1.0468 -0.8117 -0.8117 -0.2802 -0.2802 -0.2613 -0.2613 2.3285 2.3285 2.4915 2.4915 3.3807 3.3807 4.1436 4.1436 4.3275 4.3275 4.6687 4.6687 5.3909 5.3909 6.1337 6.1337 6.2035 6.2035 6.6201 6.6201 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 0.3159 0.3159 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 0.4619-0.2251 ( 6543 PWs) bands (ev): -38.5097 -38.5097 -19.7111 -19.7111 -19.3307 -19.3307 -19.3282 -19.3282 -16.5924 -16.5924 -16.4828 -16.4828 -6.1490 -6.1490 -6.0238 -6.0238 -3.0528 -3.0528 -2.9882 -2.9882 -2.9413 -2.9413 -2.9122 -2.9122 -2.7158 -2.7158 -2.6751 -2.6751 -2.6009 -2.6009 -2.5763 -2.5763 -2.5118 -2.5118 -2.4582 -2.4582 -1.8993 -1.8993 -1.6438 -1.6438 -1.1759 -1.1759 -0.6491 -0.6491 -0.3408 -0.3408 -0.2570 -0.2570 1.8134 1.8134 1.9989 1.9989 3.2773 3.2773 3.8720 3.8720 4.2567 4.2567 5.0927 5.0927 5.9288 5.9288 6.5999 6.5999 6.8375 6.8375 6.9787 6.9787 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1331 ev ! total energy = -464.56956442 Ry Harris-Foulkes estimate = -464.56956443 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -310.01998246 Ry hartree contribution = 192.85233182 Ry xc contribution = -129.75923959 Ry ewald contribution = -217.64243874 Ry smearing contrib. (-TS) = -0.00023545 Ry convergence has been achieved in 16 iterations Writing output data file CaZn2xPOx2.save init_run : 1.37s CPU 1.60s WALL ( 1 calls) electrons : 47.81s CPU 50.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.87s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 37.75s CPU 39.36s WALL ( 16 calls) sum_band : 7.34s CPU 7.43s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.11s CPU 0.11s WALL ( 17 calls) newd : 2.58s CPU 2.63s WALL ( 17 calls) mix_rho : 0.09s CPU 0.09s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 396 calls) cegterg : 35.75s CPU 36.20s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.10s WALL ( 192 calls) addusdens : 2.30s CPU 2.30s WALL ( 16 calls) Called by *egterg: h_psi : 19.76s CPU 20.17s WALL ( 1187 calls) s_psi : 1.74s CPU 1.68s WALL ( 1187 calls) g_psi : 0.02s CPU 0.06s WALL ( 983 calls) cdiaghg : 10.55s CPU 10.64s WALL ( 1175 calls) cegterg:over : 1.39s CPU 1.40s WALL ( 983 calls) cegterg:upda : 1.43s CPU 1.39s WALL ( 983 calls) cegterg:last : 0.38s CPU 0.42s WALL ( 205 calls) cdiaghg:chol : 0.63s CPU 0.63s WALL ( 1175 calls) cdiaghg:inve : 0.42s CPU 0.42s WALL ( 1175 calls) cdiaghg:para : 0.66s CPU 0.71s WALL ( 2350 calls) Called by h_psi: h_psi:vloc : 16.26s CPU 16.55s WALL ( 1187 calls) h_psi:vnl : 3.46s CPU 3.55s WALL ( 1187 calls) add_vuspsi : 1.74s CPU 1.88s WALL ( 1187 calls) General routines calbec : 2.31s CPU 2.22s WALL ( 1379 calls) fft : 0.22s CPU 0.22s WALL ( 511 calls) ffts : 0.04s CPU 0.03s WALL ( 132 calls) fftw : 17.60s CPU 17.93s WALL ( 172872 calls) interpolate : 0.10s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 5.60s CPU 5.90s WALL ( 173515 calls) PWSCF : 52.99s CPU 58.60s WALL This run was terminated on: 16:27:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=