Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:21 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Fe.rel-pbe-n-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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 157 130 34 11719 8802 1198 Max 158 131 35 11724 8824 1203 Sum 5677 4685 1237 421995 317377 43181 bravais-lattice index = 14 lattice parameter (alat) = 11.7824 a.u. unit-cell volume = 4283.4703 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 67.0000 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)= 11.782442 celldm(2)= 1.584603 celldm(3)= 1.652606 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 1.584603 0.000000 ) a(3) = ( 0.000000 0.000000 1.652606 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.631073 -0.000000 ) b(3) = ( 0.000000 0.000000 0.605105 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8263031 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7923015 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8263031 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.7923015 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2017016), wk = 0.0740741 k( 3) = ( 0.0000000 0.2103576 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2103576 0.2017016), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2017016), wk = 0.1481481 k( 7) = ( 0.3333333 0.2103576 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2103576 0.2017016), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 421995 G-vectors FFT dimensions: ( 72, 108, 120) Smooth grid: 317377 G-vectors FFT dimensions: ( 64, 100, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.39 Mb ( 2242, 216) NL pseudopotentials 12.59 Mb ( 1121, 736) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.09 Mb ( 11721) G-vector shells 0.04 Mb ( 5781) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 29.56 Mb ( 2242, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 4.85 Mb ( 736, 2, 216) Arrays for rho mixing 3.80 Mb ( 31104, 8) Initial potential from superposition of free atoms starting charge 179.97258, renormalised to 180.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 13.8 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.46E-04, avg # of iterations = 2.4 total cpu time spent up to now is 69.7 secs total energy = -1188.58638393 Ry Harris-Foulkes estimate = -1189.46650177 Ry estimated scf accuracy < 1.35325777 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-04, avg # of iterations = 3.9 total cpu time spent up to now is 105.9 secs total energy = -1185.45690964 Ry Harris-Foulkes estimate = -1192.96099440 Ry estimated scf accuracy < 44.66699322 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-04, avg # of iterations = 3.9 total cpu time spent up to now is 140.7 secs total energy = -1189.25982706 Ry Harris-Foulkes estimate = -1189.37394994 Ry estimated scf accuracy < 0.65547586 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 166.1 secs total energy = -1189.27705617 Ry Harris-Foulkes estimate = -1189.32978497 Ry estimated scf accuracy < 0.24083847 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.4 total cpu time spent up to now is 190.6 secs total energy = -1189.29483039 Ry Harris-Foulkes estimate = -1189.30766094 Ry estimated scf accuracy < 0.06469655 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 9.0 total cpu time spent up to now is 222.8 secs total energy = -1189.29974437 Ry Harris-Foulkes estimate = -1189.30316902 Ry estimated scf accuracy < 0.01621984 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-06, avg # of iterations = 6.8 total cpu time spent up to now is 253.8 secs total energy = -1189.30119964 Ry Harris-Foulkes estimate = -1189.30184917 Ry estimated scf accuracy < 0.00193810 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 6.1 total cpu time spent up to now is 283.5 secs total energy = -1189.30150219 Ry Harris-Foulkes estimate = -1189.30171679 Ry estimated scf accuracy < 0.00091992 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-07, avg # of iterations = 1.0 total cpu time spent up to now is 307.8 secs total energy = -1189.30156416 Ry Harris-Foulkes estimate = -1189.30167399 Ry estimated scf accuracy < 0.00039402 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 332.0 secs total energy = -1189.30162121 Ry Harris-Foulkes estimate = -1189.30162801 Ry estimated scf accuracy < 0.00002568 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 3.1 total cpu time spent up to now is 359.9 secs total energy = -1189.30162524 Ry Harris-Foulkes estimate = -1189.30162599 Ry estimated scf accuracy < 0.00000243 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.6 total cpu time spent up to now is 387.7 secs total energy = -1189.30162576 Ry Harris-Foulkes estimate = -1189.30162580 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-11, avg # of iterations = 2.8 total cpu time spent up to now is 418.9 secs total energy = -1189.30162579 Ry Harris-Foulkes estimate = -1189.30162580 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 2.0 total cpu time spent up to now is 448.7 secs total energy = -1189.30162579 Ry Harris-Foulkes estimate = -1189.30162580 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-12, avg # of iterations = 2.0 total cpu time spent up to now is 474.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39661 PWs) bands (ev): -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -21.1280 -21.1280 -21.1279 -21.1279 -21.1278 -21.1278 -21.1276 -21.1276 -20.9523 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-0.6206 -0.6206 -0.5101 -0.5101 -0.4395 -0.4395 -0.2184 -0.2184 -0.2062 -0.2062 -0.1575 -0.1575 -0.0826 -0.0826 0.0247 0.0247 0.0588 0.0588 0.1117 0.1117 0.1853 0.1853 0.2126 0.2126 1.6921 1.6921 1.7200 1.7200 1.7632 1.7632 1.8669 1.8669 1.8859 1.8859 1.9326 1.9326 1.9388 1.9388 1.9899 1.9899 2.2967 2.2967 2.3078 2.3078 2.3284 2.3284 2.3788 2.3788 2.3870 2.3870 2.4200 2.4200 2.4776 2.4776 2.5081 2.5081 2.5139 2.5139 2.5322 2.5322 2.5739 2.5739 2.5805 2.5805 5.9782 5.9782 7.6252 7.6252 7.9121 7.9121 8.0414 8.0414 8.2727 8.2727 8.6326 8.6326 8.6882 8.6882 8.8248 8.9378 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.9795 0.9795 0.9127 0.9127 0.2056 0.2056 0.1236 0.1236 0.0124 0.0124 0.0002 0.0002 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 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 0.2017 ( 39679 PWs) bands (ev): -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -21.1280 -21.1280 -21.1279 -21.1279 -21.1278 -21.1277 -21.1277 -21.1276 -20.9522 -20.9522 -20.9522 -20.9521 -20.9520 -20.9520 -20.9520 -20.9518 -20.9462 -20.9462 -20.9461 -20.9461 -20.9459 -20.9459 -20.9459 -20.9458 -13.0465 -13.0465 -12.9578 -12.9578 -12.8632 -12.8632 -12.8074 -12.8074 -12.6251 -12.6247 -12.6201 -12.6194 -12.5840 -12.5837 -12.5816 -12.5813 -12.5776 -12.5770 -12.5573 -12.5564 -12.5446 -12.5438 -12.5122 -12.5121 -12.4978 -12.4976 -12.4914 -12.4913 -12.4763 -12.4759 -12.4541 -12.4538 -2.6065 -2.6062 -2.5544 -2.5543 -2.5057 -2.5052 -2.4549 -2.4545 -2.1069 -2.1040 -2.0515 -2.0514 -2.0127 -2.0072 -2.0068 -2.0044 -1.9126 -1.9065 -1.9059 -1.9026 -1.8646 -1.8637 -1.8239 -1.8141 -1.7801 -1.7701 -1.7371 -1.7338 -1.7250 -1.7235 -1.6389 -1.6344 -1.5542 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9451 0.9360 0.7118 0.6855 0.3485 0.2871 0.1631 0.0860 0.0372 0.0361 0.0038 0.0028 0.0022 0.0010 0.0001 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2104-0.0000 ( 39704 PWs) bands (ev): -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -21.1280 -21.1280 -21.1280 -21.1280 -21.1278 -21.1277 -21.1277 -21.1276 -20.9524 -20.9523 -20.9523 -20.9522 -20.9520 -20.9519 -20.9518 -20.9518 -20.9462 -20.9461 -20.9461 -20.9461 -20.9460 -20.9459 -20.9459 -20.9458 -13.0439 -13.0439 -12.9520 -12.9520 -12.8633 -12.8633 -12.8056 -12.8055 -12.6682 -12.6680 -12.6265 -12.6260 -12.5872 -12.5866 -12.5768 -12.5761 -12.5674 -12.5674 -12.5425 -12.5417 -12.5345 -12.5343 -12.5145 -12.5142 -12.4996 -12.4991 -12.4848 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 39629 PWs) bands (ev): -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -21.1281 -21.1280 -21.1280 -21.1279 -21.1278 -21.1277 -21.1277 -21.1276 -20.9523 -20.9523 -20.9523 -20.9522 -20.9520 -20.9520 -20.9519 -20.9519 -20.9463 -20.9462 -20.9461 -20.9461 -20.9459 -20.9459 -20.9459 -20.9458 -12.9932 -12.9932 -12.8697 -12.8697 -12.8152 -12.8152 -12.7366 -12.7366 -12.6648 -12.6648 -12.6458 -12.6454 -12.6187 -12.6186 -12.6103 -12.6099 -12.6036 -12.6035 -12.5961 -12.5950 -12.5448 -12.5434 -12.5345 -12.5338 -12.5218 -12.5202 -12.5052 -12.5040 -12.4780 -12.4768 -12.4714 -12.4713 -2.7364 -2.7362 -2.7035 -2.7035 -2.5559 -2.5556 -2.4691 -2.4688 -2.1150 -2.1148 -2.0795 -2.0772 -2.0376 -2.0320 -1.9767 -1.9754 -1.9698 -1.9669 -1.9446 -1.9445 -1.9068 -1.9058 -1.8865 -1.8846 -1.8205 -1.8202 -1.7967 -1.7955 -1.7311 -1.7046 -1.6987 -1.6696 -1.6610 -1.6572 -1.6291 -1.6166 -1.5005 -1.4864 -1.4375 -1.4204 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2.5222 2.5303 2.5359 7.0502 7.0503 7.5612 7.5619 7.8662 7.8677 8.1200 8.1220 8.4207 8.4234 8.5509 8.5511 8.6793 8.6816 8.7148 8.7188 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9177 0.9097 0.7493 0.6779 0.2148 0.1538 0.0965 0.0870 0.0421 0.0264 0.0178 0.0095 0.0009 0.0006 0.0002 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2104-0.0000 ( 39680 PWs) bands (ev): -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -21.1281 -21.1280 -21.1280 -21.1280 -21.1278 -21.1277 -21.1277 -21.1277 -20.9524 -20.9523 -20.9523 -20.9523 -20.9520 -20.9520 -20.9519 -20.9519 -20.9462 -20.9462 -20.9461 -20.9461 -20.9460 -20.9460 -20.9459 -20.9458 -12.9594 -12.9593 -12.8756 -12.8755 -12.8429 -12.8428 -12.7787 -12.7786 -12.6535 -12.6534 -12.6373 -12.6368 -12.6269 -12.6263 -12.6133 -12.6128 -12.5928 -12.5927 -12.5726 -12.5715 -12.5448 -12.5443 -12.5342 -12.5337 -12.5200 -12.5188 -12.5005 -12.4999 -12.4866 -12.4859 -12.4697 -12.4694 -2.7089 -2.7087 -2.6681 -2.6674 -2.5862 -2.5856 -2.5098 -2.5098 -2.1184 -2.1162 -2.0964 -2.0941 -2.0669 -2.0644 -2.0214 -2.0185 -1.9527 -1.9515 -1.9232 -1.9200 -1.9111 -1.9066 -1.8803 -1.8740 -1.7759 -1.7738 -1.7571 -1.7542 -1.7148 -1.6929 -1.6919 -1.6752 -1.6279 -1.6236 -1.6040 -1.5949 -1.5179 -1.5102 -1.4816 -1.4626 -1.4248 -1.4195 -1.4074 -1.4004 -1.2714 -1.2539 -1.2443 -1.2317 -1.1742 -1.1642 -1.1304 -1.1115 -1.0644 -1.0587 -1.0346 -1.0123 -0.9546 -0.9417 -0.9175 -0.9062 -0.8505 -0.8471 -0.8233 -0.8178 -0.6211 -0.6115 -0.5817 -0.5691 -0.4772 -0.4613 -0.4363 -0.4222 -0.3261 -0.3193 -0.2845 -0.2704 -0.2238 -0.2137 -0.1313 -0.1166 -0.1100 -0.0943 -0.0343 -0.0242 0.0072 0.0156 0.0277 0.0314 0.0583 0.0827 0.1308 0.1345 0.1662 0.1806 0.2096 0.2107 1.6559 1.6655 1.6784 1.6878 1.7237 1.7312 1.7535 1.7603 1.8395 1.8503 1.8541 1.8576 1.8620 1.8710 1.8756 1.8819 2.3372 2.3384 2.3689 2.3723 2.3800 2.3869 2.3989 2.4036 2.4104 2.4138 2.4269 2.4325 2.4411 2.4521 2.4571 2.4655 2.4779 2.4823 2.5132 2.5195 2.5367 2.5417 2.5485 2.5514 7.0689 7.0695 7.5738 7.5751 7.9330 7.9354 8.0970 8.0989 8.3705 8.3727 8.5109 8.5138 8.6397 8.6411 8.7799 8.7838 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8454 0.8345 0.3482 0.2939 0.1914 0.1248 0.0556 0.0399 0.0247 0.0193 0.0075 0.0049 0.0026 0.0012 0.0008 0.0004 0.0002 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2104 0.2017 ( 39629 PWs) bands (ev): -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -49.0932 -21.1280 -21.1280 -21.1279 -21.1279 -21.1278 -21.1278 -21.1278 -21.1277 -20.9523 -20.9522 -20.9522 -20.9522 -20.9521 -20.9520 -20.9520 -20.9519 -20.9462 -20.9462 -20.9461 -20.9460 -20.9460 -20.9459 -20.9459 -20.9458 -12.9345 -12.9345 -12.8773 -12.8772 -12.8545 -12.8545 -12.8071 -12.8070 -12.6614 -12.6612 -12.6392 -12.6390 -12.6237 -12.6234 -12.6152 -12.6149 -12.5757 -12.5753 -12.5582 -12.5573 -12.5398 -12.5390 -12.5327 -12.5325 -12.5217 -12.5205 -12.5095 -12.5087 -12.4835 -12.4830 -12.4743 -12.4738 -2.6750 -2.6749 -2.6525 -2.6519 -2.6105 -2.6102 -2.5748 -2.5744 -2.1043 -2.1022 -2.0879 -2.0862 -2.0405 -2.0379 -2.0256 -2.0219 -1.9419 -1.9400 -1.9240 -1.9212 -1.9035 -1.9025 -1.8735 -1.8726 -1.7668 -1.7613 -1.7469 -1.7451 -1.7261 -1.7218 -1.7149 -1.7099 -1.6083 -1.6001 -1.5831 -1.5819 -1.5304 -1.5280 -1.5157 -1.5099 -1.4216 -1.4127 -1.3984 -1.3829 -1.3105 -1.2983 -1.2887 -1.2825 -1.1536 -1.1433 -1.1264 -1.1134 -1.0655 -1.0597 -1.0363 -1.0342 -0.9075 -0.8992 -0.8627 -0.8557 -0.8348 -0.8294 -0.8113 -0.8059 -0.6135 -0.6047 -0.5900 -0.5797 -0.4848 -0.4743 -0.4439 -0.4322 -0.3106 -0.3006 -0.2710 -0.2607 -0.1824 -0.1742 -0.1486 -0.1300 -0.1016 -0.0958 -0.0676 -0.0526 -0.0014 0.0113 0.0366 0.0609 0.0766 0.0806 0.1242 0.1279 0.1439 0.1516 0.1603 0.1622 1.6656 1.6703 1.6771 1.6823 1.7345 1.7394 1.7491 1.7539 1.8542 1.8558 1.8595 1.8622 1.8706 1.8751 1.8821 1.8843 2.3370 2.3405 2.3523 2.3573 2.3736 2.3757 2.3829 2.3883 2.3982 2.4009 2.4098 2.4189 2.4232 2.4288 2.4444 2.4482 2.5170 2.5204 2.5276 2.5312 2.5467 2.5507 2.5640 2.5653 7.2707 7.2711 7.6397 7.6417 7.8010 7.8030 7.9390 7.9403 8.4085 8.4102 8.4867 8.4891 8.6633 8.6679 8.7583 8.7613 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8478 0.8119 0.6440 0.5563 0.2744 0.2451 0.1599 0.1135 0.0586 0.0484 0.0257 0.0134 0.0097 0.0065 0.0021 0.0016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.3604 ev ! total energy = -1189.30162579 Ry Harris-Foulkes estimate = -1189.30162580 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -560.14399609 Ry hartree contribution = 360.71299934 Ry xc contribution = -354.88022478 Ry ewald contribution = -634.98602793 Ry smearing contrib. (-TS) = -0.00437634 Ry convergence has been achieved in 15 iterations Writing output data file NaFeCl4.save init_run : 14.66s CPU 11.14s WALL ( 1 calls) electrons : 613.91s CPU 461.09s WALL ( 1 calls) Called by init_run: wfcinit : 11.39s CPU 8.92s WALL ( 1 calls) potinit : 0.37s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 436.32s CPU 364.70s WALL ( 16 calls) sum_band : 155.55s CPU 82.62s WALL ( 16 calls) v_of_rho : 0.75s CPU 0.39s WALL ( 16 calls) v_h : 0.04s CPU 0.03s WALL ( 16 calls) v_xc : 0.71s CPU 0.36s WALL ( 16 calls) newd : 20.73s CPU 12.87s WALL ( 16 calls) mix_rho : 0.80s CPU 0.43s WALL ( 16 calls) Called by c_bands: init_us_2 : 4.64s CPU 2.44s WALL ( 264 calls) cegterg : 377.01s CPU 333.90s WALL ( 128 calls) Called by sum_band: sum_band:bec : 11.43s CPU 5.83s WALL ( 128 calls) addusdens : 15.29s CPU 9.97s WALL ( 16 calls) Called by *egterg: h_psi : 237.05s CPU 194.15s WALL ( 571 calls) s_psi : 41.64s CPU 41.39s WALL ( 571 calls) g_psi : 0.81s CPU 0.84s WALL ( 435 calls) cdiaghg : 37.02s CPU 37.66s WALL ( 555 calls) cegterg:over : 20.94s CPU 20.94s WALL ( 435 calls) cegterg:upda : 19.60s CPU 20.17s WALL ( 435 calls) cegterg:last : 8.09s CPU 8.13s WALL ( 128 calls) cdiaghg:chol : 2.23s CPU 2.46s WALL ( 555 calls) cdiaghg:inve : 1.94s CPU 1.89s WALL ( 555 calls) cdiaghg:para : 3.42s CPU 3.51s WALL ( 1110 calls) Called by h_psi: h_psi:vloc : 162.42s CPU 119.79s WALL ( 571 calls) h_psi:vnl : 72.75s CPU 72.74s WALL ( 571 calls) add_vuspsi : 36.08s CPU 36.18s WALL ( 571 calls) General routines calbec : 82.20s CPU 59.72s WALL ( 699 calls) fft : 3.32s CPU 1.72s WALL ( 490 calls) ffts : 0.28s CPU 0.15s WALL ( 128 calls) fftw : 221.14s CPU 146.41s WALL ( 312868 calls) interpolate : 0.82s CPU 0.44s WALL ( 128 calls) Parallel routines fft_scatter : 65.15s CPU 52.27s WALL ( 313486 calls) PWSCF : 10m39.75s CPU 8m 9.47s WALL This run was terminated on: 0:37:30 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=