Program PWSCF v.4.1CVS starts ... Today is 21Nov2008 at 17: 8:41 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW 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 WARNING: Pseudopotential # 1 file : Fe.pz-nd-rrkjus.UPF WARNING: WFC # 1(4S) IS NOT CORRECTLY NORMALIZED: norm= 0.986614 WARNING: WFC HAS BEEN NOW RENORMALIZED Generating pointlists ... new r_m : 0.3572 bravais-lattice index = 3 lattice parameter (a_0) = 5.2170 a.u. unit-cell volume = 70.9958 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) Noncollinear calculation without spin-orbit celldm(1)= 5.217000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 0.500000 0.500000 0.500000 ) a(2) = ( -0.500000 0.500000 0.500000 ) a(3) = ( -0.500000 -0.500000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 1.000000 ) b(2) = ( -1.000000 1.000000 0.000000 ) b(3) = ( 0.000000 -1.000000 1.000000 ) PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84700 Fe( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 22 gaussian broad. (Ry)= 0.0500 ngauss = -1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541 k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270 k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270 k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270 k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270 k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270 k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270 k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541 k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541 k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541 k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541 k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541 G cutoff = 137.8834 ( 3367 G-vectors) FFT grid: ( 24, 24, 24) G cutoff = 68.9417 ( 1205 G-vectors) smooth grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 312, 16) NL pseudopotentials 0.04 Mb ( 156, 18) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3367) G-vector shells 0.00 Mb ( 64) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 18, 2, 16) Arrays for rho mixing 1.69 Mb ( 13824, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 7.99953, renormalised to 8.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.664635 magnetization : 3.332318 0.000000 0.000000 magnetization/charge: 0.500000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000 ============================================================================== Starting wfc are 12 atomic + 4 random wfc total cpu time spent up to now is 0.73 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.571256 magnetization : 3.220299 0.000000 0.000000 magnetization/charge: 0.490058 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.220299 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 1.39 secs total energy = -55.68101049 Ry Harris-Foulkes estimate = -55.73563902 Ry estimated scf accuracy < 0.22538471 Ry total magnetization = 2.95 0.00 0.00 Bohr mag/cell absolute magnetization = 2.95 Bohr mag/cell iteration # 2 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 2.82E-03, avg # of iterations = 3.1 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.476288 magnetization : 3.097420 0.000000 0.000000 magnetization/charge: 0.478271 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.097420 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 1.89 secs total energy = -55.68593489 Ry Harris-Foulkes estimate = -55.69968318 Ry estimated scf accuracy < 0.05128399 Ry total magnetization = 3.06 0.00 0.00 Bohr mag/cell absolute magnetization = 3.06 Bohr mag/cell iteration # 3 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 6.41E-04, avg # of iterations = 3.4 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.398048 magnetization : 2.988652 0.000000 0.000000 magnetization/charge: 0.467119 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 2.988652 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 2.43 secs total energy = -55.69768615 Ry Harris-Foulkes estimate = -55.69253312 Ry estimated scf accuracy < 0.00416205 Ry total magnetization = 3.13 0.00 0.00 Bohr mag/cell absolute magnetization = 3.13 Bohr mag/cell iteration # 4 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 5.20E-05, avg # of iterations = 4.4 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.415729 magnetization : 3.004454 0.000000 0.000000 magnetization/charge: 0.468295 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.004454 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 3.09 secs total energy = -55.69801655 Ry Harris-Foulkes estimate = -55.70004879 Ry estimated scf accuracy < 0.00456696 Ry total magnetization = 3.15 0.00 0.00 Bohr mag/cell absolute magnetization = 3.15 Bohr mag/cell iteration # 5 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 5.20E-05, avg # of iterations = 3.6 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412843 magnetization : 3.003461 0.000000 0.000000 magnetization/charge: 0.468351 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.003461 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 3.67 secs total energy = -55.69955475 Ry Harris-Foulkes estimate = -55.69964716 Ry estimated scf accuracy < 0.00050071 Ry total magnetization = 3.12 0.00 0.00 Bohr mag/cell absolute magnetization = 3.12 Bohr mag/cell iteration # 6 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 6.26E-06, avg # of iterations = 3.9 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.415999 magnetization : 3.015082 0.000000 0.000000 magnetization/charge: 0.469932 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.015082 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 4.27 secs total energy = -55.69966549 Ry Harris-Foulkes estimate = -55.69968499 Ry estimated scf accuracy < 0.00016647 Ry total magnetization = 3.12 0.00 0.00 Bohr mag/cell absolute magnetization = 3.12 Bohr mag/cell iteration # 7 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 2.08E-06, avg # of iterations = 3.8 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.416732 magnetization : 3.027234 0.000000 0.000000 magnetization/charge: 0.471772 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.027234 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 4.85 secs total energy = -55.69967276 Ry Harris-Foulkes estimate = -55.69969592 Ry estimated scf accuracy < 0.00011350 Ry total magnetization = 3.13 0.00 0.00 Bohr mag/cell absolute magnetization = 3.13 Bohr mag/cell iteration # 8 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 1.42E-06, avg # of iterations = 3.1 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.415509 magnetization : 3.028128 0.000000 0.000000 magnetization/charge: 0.472001 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.028128 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 5.35 secs total energy = -55.69968029 Ry Harris-Foulkes estimate = -55.69968319 Ry estimated scf accuracy < 0.00004243 Ry total magnetization = 3.14 0.00 0.00 Bohr mag/cell absolute magnetization = 3.15 Bohr mag/cell iteration # 9 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 5.30E-07, avg # of iterations = 3.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.413849 magnetization : 3.054723 0.000000 0.000000 magnetization/charge: 0.476270 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.054723 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 5.85 secs total energy = -55.69966422 Ry Harris-Foulkes estimate = -55.69968217 Ry estimated scf accuracy < 0.00003425 Ry total magnetization = 3.15 0.00 0.00 Bohr mag/cell absolute magnetization = 3.15 Bohr mag/cell iteration # 10 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 4.28E-07, avg # of iterations = 3.1 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.413427 magnetization : 3.052431 0.000000 0.000000 magnetization/charge: 0.475944 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.052431 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 6.35 secs total energy = -55.69968199 Ry Harris-Foulkes estimate = -55.69968103 Ry estimated scf accuracy < 0.00000348 Ry total magnetization = 3.17 0.00 0.00 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 11 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 4.35E-08, avg # of iterations = 3.9 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412600 magnetization : 3.063243 0.000000 0.000000 magnetization/charge: 0.477691 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.063243 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 6.96 secs total energy = -55.69967936 Ry Harris-Foulkes estimate = -55.69968447 Ry estimated scf accuracy < 0.00000693 Ry total magnetization = 3.17 0.00 0.00 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 12 ecut= 25.00 Ry beta=0.20 CG style diagonalization ethr = 4.35E-08, avg # of iterations = 3.5 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412721 magnetization : 3.063284 0.000000 0.000000 magnetization/charge: 0.477689 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.063284 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 7.51 secs End of self-consistent calculation k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev): 5.6976 6.4710 11.6772 11.6773 11.9040 13.4680 13.4680 14.6640 14.6640 14.9255 16.5279 16.5279 38.7458 38.7460 39.4535 39.4545 k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev): 6.3625 7.1447 11.5807 11.6588 12.2026 13.1726 13.6070 14.5299 14.6021 15.2521 16.1625 16.7003 36.2587 37.2023 37.8446 38.7810 k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev): 7.5615 8.3877 11.6162 11.6486 12.6210 12.6637 13.8659 14.4962 14.5191 15.5611 15.7134 16.9734 33.8663 35.0496 35.4792 36.6429 k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev): 8.9394 9.9420 11.4570 11.8360 12.3100 13.1162 14.0828 14.4085 14.7053 15.2276 16.2730 17.3566 31.7404 32.7147 33.1542 34.0017 k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev): 9.8490 10.8063 11.2897 12.1933 12.5752 13.2444 13.6125 15.0877 15.5267 15.8163 16.8412 18.2392 29.6281 30.1012 31.1488 31.4631 k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev): 9.9296 10.1060 11.8334 12.4093 12.7225 13.1738 14.0663 15.6754 16.2009 17.3611 18.3362 20.1534 27.4633 27.7465 28.9140 29.0794 k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev): 9.5654 9.5728 11.6858 11.7775 13.4303 13.8865 14.3759 16.5071 17.0645 17.7256 21.5119 22.9168 25.5707 25.8420 26.8447 27.0459 k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev): 9.2749 9.2749 11.4414 11.4415 14.0746 14.4153 14.4153 17.3223 17.7664 17.7664 24.4157 24.4157 24.8001 25.5002 25.5002 25.8538 k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev): 6.9745 7.7799 11.3179 11.5670 12.6777 13.2537 13.5300 14.2180 14.4048 15.7704 16.2901 16.6103 33.9647 35.1499 36.7273 37.6012 k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev): 8.0238 8.9276 11.1743 11.5494 13.0279 13.2371 13.7501 14.0191 14.1911 16.0452 16.3837 16.8488 31.1771 32.5566 34.9138 35.9059 k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev): 9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7934 14.1434 14.4648 15.8364 16.9221 17.3635 28.6266 30.1620 32.6053 33.8030 k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev): 6.3625 7.1447 11.5807 11.6588 12.2027 13.1726 13.6069 14.5299 14.6021 15.2521 16.1625 16.7003 36.2588 37.2024 37.8446 38.7814 k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev): 7.5615 8.3877 11.6162 11.6486 12.6210 12.6638 13.8658 14.4962 14.5191 15.5612 15.7134 16.9734 33.8662 35.0497 35.4791 36.6428 k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev): 8.9395 9.9420 11.4570 11.8360 12.3100 13.1163 14.0829 14.4084 14.7053 15.2276 16.2730 17.3566 31.7406 32.7148 33.1542 34.0016 k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev): 9.8490 10.8063 11.2897 12.1933 12.5752 13.2444 13.6125 15.0877 15.5268 15.8162 16.8412 18.2391 29.6281 30.1011 31.1488 31.4631 k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev): 9.9296 10.1060 11.8333 12.4094 12.7225 13.1738 14.0664 15.6754 16.2009 17.3611 18.3362 20.1533 27.4633 27.7466 28.9140 29.0794 k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev): 9.5654 9.5728 11.6858 11.7776 13.4303 13.8864 14.3759 16.5071 17.0645 17.7256 21.5120 22.9168 25.5707 25.8421 26.8447 27.0461 k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev): 6.9745 7.7800 11.3180 11.5669 12.6777 13.2538 13.5300 14.2180 14.4048 15.7704 16.2901 16.6103 33.9647 35.1500 36.7275 37.6014 k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev): 8.0238 8.9276 11.1743 11.5494 13.0279 13.2371 13.7501 14.0191 14.1911 16.0452 16.3837 16.8488 31.1771 32.5566 34.9137 35.9058 k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev): 8.0238 8.9276 11.1743 11.5494 13.0279 13.2371 13.7501 14.0191 14.1911 16.0452 16.3837 16.8488 31.1773 32.5567 34.9137 35.9060 k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev): 9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7934 14.1434 14.4648 15.8364 16.9221 17.3635 28.6265 30.1620 32.6051 33.8032 k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev): 9.1040 10.3061 11.1873 11.5425 12.8521 13.6984 13.7934 14.1434 14.4648 15.8364 16.9221 17.3635 28.6265 30.1620 32.6051 33.8030 the Fermi energy is 14.6621 ev ! total energy = -55.69968393 Ry Harris-Foulkes estimate = -55.69968337 Ry estimated scf accuracy < 0.00000003 Ry The total energy is the sum of the following terms: one-electron contribution = 8.92896465 Ry hartree contribution = 6.13431464 Ry xc contribution = -26.12224022 Ry ewald contribution = -44.64461207 Ry smearing contrib. (-TS) = 0.00388906 Ry total magnetization = 3.18 0.00 0.00 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell convergence has been achieved in 12 iterations Writing output data file pwscf.save PWSCF : 7.61s CPU time, 7.88s wall time init_run : 0.61s CPU electrons : 6.77s CPU Called by init_run: wfcinit : 0.11s CPU potinit : 0.01s CPU Called by electrons: c_bands : 5.11s CPU ( 12 calls, 0.426 s avg) sum_band : 1.26s CPU ( 12 calls, 0.105 s avg) v_of_rho : 0.07s CPU ( 13 calls, 0.005 s avg) newd : 0.20s CPU ( 13 calls, 0.015 s avg) mix_rho : 0.05s CPU ( 12 calls, 0.004 s avg) Called by c_bands: init_us_2 : 0.04s CPU ( 550 calls, 0.000 s avg) ccgdiagg : 3.93s CPU ( 264 calls, 0.015 s avg) wfcrot : 1.26s CPU ( 264 calls, 0.005 s avg) Called by *cgdiagg: h_psi : 4.25s CPU ( 11466 calls, 0.000 s avg) s_psi : 0.03s CPU ( 264 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 264 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.19s CPU ( 11466 calls, 0.000 s avg) General routines calbec : 0.33s CPU ( 22932 calls, 0.000 s avg) cft3 : 0.12s CPU ( 359 calls, 0.000 s avg) cft3s : 3.41s CPU ( 70252 calls, 0.000 s avg) interpolate : 0.05s CPU ( 100 calls, 0.000 s avg) davcio : 0.00s CPU ( 814 calls, 0.000 s avg)