Program PWSCF v.5.0.2 (svn rev. 9392) starts on 5Dec2013 at 9: 5:17 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.php Parallel version (MPI), running on 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 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 Reading input from /root/espresso/PW/fe3_p1_relax.in file Fe.pz-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Message from routine setup: no reason to have ecutrho>4*ecutwfc Found symmetry operation: I + ( -0.3333 0.0000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1225 490 127 111856 28244 3751 Max 1228 491 128 111857 28267 3754 Sum 14713 5885 1533 1342273 339067 45025 bravais-lattice index = 14 lattice parameter (alat) = 16.2501 a.u. unit-cell volume = 4291.0552 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 1 number of electrons = 432.00 number of Kohn-Sham states= 520 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PW ( 1 4 0 0 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 16.250050 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for Fe read from file: /root/espresso/pseudo/Fe.pz-mt_fhi.UPF MD5 check sum: 40ee815aaab4acb926847c27009285e2 Pseudo is Norm-conserving, Zval = 8.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 521 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Starting magnetic structure atomic species magnetization Fe 0.600 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Fe tau( 2) = ( 0.1666700 0.1666700 0.1666700 ) 3 Fe tau( 3) = ( 0.3333300 0.0000000 0.0000000 ) 4 Fe tau( 4) = ( 0.5000000 0.1666700 0.1666700 ) 5 Fe tau( 5) = ( 0.6666700 0.0000000 0.0000000 ) 6 Fe tau( 6) = ( 0.8333300 0.1666700 0.1666700 ) 7 Fe tau( 7) = ( 0.0000000 0.3333300 0.0000000 ) 8 Fe tau( 8) = ( 0.1666700 0.5000000 0.1666700 ) 9 Fe tau( 9) = ( 0.3333300 0.3333300 0.0000000 ) 10 Fe tau( 10) = ( 0.5000000 0.5000000 0.1666700 ) 11 Fe tau( 11) = ( 0.6666700 0.3333300 0.0000000 ) 12 Fe tau( 12) = ( 0.8333300 0.5000000 0.1666700 ) 13 Fe tau( 13) = ( 0.0000000 0.6666700 0.0000000 ) 14 Fe tau( 14) = ( 0.1666700 0.8333300 0.1666700 ) 15 Fe tau( 15) = ( 0.3333300 0.6666700 0.0000000 ) 16 Fe tau( 16) = ( 0.5000000 0.8333300 0.1666700 ) 17 Fe tau( 17) = ( 0.6666700 0.6666700 0.0000000 ) 18 Fe tau( 18) = ( 0.8333300 0.8333300 0.1666700 ) 19 Fe tau( 19) = ( 0.0000000 0.0000000 0.3333300 ) 20 Fe tau( 20) = ( 0.1666700 0.1666700 0.5000000 ) 21 Fe tau( 21) = ( 0.3333300 0.0000000 0.3333300 ) 22 Fe tau( 22) = ( 0.5000000 0.1666700 0.5000000 ) 23 Fe tau( 23) = ( 0.6666700 0.0000000 0.3333300 ) 24 Fe tau( 24) = ( 0.8333300 0.1666700 0.5000000 ) 25 Fe tau( 25) = ( 0.0000000 0.3333300 0.3333300 ) 26 Fe tau( 26) = ( 0.1666700 0.5000000 0.5000000 ) 27 Fe tau( 27) = ( 0.3333300 0.3333300 0.3333300 ) 28 Fe tau( 28) = ( 0.5000000 0.5000000 0.5000000 ) 29 Fe tau( 29) = ( 0.6666700 0.3333300 0.3333300 ) 30 Fe tau( 30) = ( 0.8333300 0.5000000 0.5000000 ) 31 Fe tau( 31) = ( 0.0000000 0.6666700 0.3333300 ) 32 Fe tau( 32) = ( 0.1666700 0.8333300 0.5000000 ) 33 Fe tau( 33) = ( 0.3333300 0.6666700 0.3333300 ) 34 Fe tau( 34) = ( 0.5000000 0.8333300 0.5000000 ) 35 Fe tau( 35) = ( 0.6666700 0.6666700 0.3333300 ) 36 Fe tau( 36) = ( 0.8333300 0.8333300 0.5000000 ) 37 Fe tau( 37) = ( 0.0000000 0.0000000 0.6666700 ) 38 Fe tau( 38) = ( 0.1666700 0.1666700 0.8333300 ) 39 Fe tau( 39) = ( 0.3333300 0.0000000 0.6666700 ) 40 Fe tau( 40) = ( 0.5000000 0.1666700 0.8333300 ) 41 Fe tau( 41) = ( 0.6666700 0.0000000 0.6666700 ) 42 Fe tau( 42) = ( 0.8333300 0.1666700 0.8333300 ) 43 Fe tau( 43) = ( 0.0000000 0.3333300 0.6666700 ) 44 Fe tau( 44) = ( 0.1666700 0.5000000 0.8333300 ) 45 Fe tau( 45) = ( 0.3333300 0.3333300 0.6666700 ) 46 Fe tau( 46) = ( 0.5000000 0.5000000 0.8333300 ) 47 Fe tau( 47) = ( 0.6666700 0.3333300 0.6666700 ) 48 Fe tau( 48) = ( 0.8333300 0.5000000 0.8333300 ) 49 Fe tau( 49) = ( 0.0000000 0.6666700 0.6666700 ) 50 Fe tau( 50) = ( 0.1666700 0.8333300 0.8333300 ) 51 Fe tau( 51) = ( 0.3333300 0.6666700 0.6666700 ) 52 Fe tau( 52) = ( 0.5000000 0.8333300 0.8333300 ) 53 Fe tau( 53) = ( 0.6666700 0.6666700 0.6666700 ) 54 Fe tau( 54) = ( 0.8333300 0.8333300 0.8333300 ) number of k points= 2 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 1.0000000 k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 1.0000000 Dense grid: 1342273 G-vectors FFT dimensions: ( 144, 144, 144) Smooth grid: 339067 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 28.08 Mb ( 3539, 520) NL pseudopotentials 37.91 Mb ( 3539, 702) Each V/rho on FFT grid 7.59 Mb ( 248832, 2) Each G-vector array 0.85 Mb ( 111856) G-vector shells 0.03 Mb ( 3876) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 224.64 Mb ( 3539, 4160) Each subspace H/S matrix 264.06 Mb (4160,4160) Each matrix 5.57 Mb ( 702, 520) Arrays for rho mixing 30.38 Mb ( 248832, 8) writing wfc files to a dedicated directory Initial potential from superposition of free atoms starting charge 431.98386, renormalised to 432.00000 Starting wfc are 864 randomized atomic wfcs total cpu time spent up to now is 30.2 secs per-process dynamical memory: 247.2 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 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 = 2.25E-04, avg # of iterations = 5.5 total cpu time spent up to now is 210.7 secs total energy = -2142.82516153 Ry Harris-Foulkes estimate = -2140.27115847 Ry estimated scf accuracy < 0.97872274 Ry total magnetization = 183.60 Bohr mag/cell absolute magnetization = 183.73 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 2.5 total cpu time spent up to now is 272.6 secs total energy = -2143.73349518 Ry Harris-Foulkes estimate = -2143.28395597 Ry estimated scf accuracy < 0.28000520 Ry total magnetization = 166.56 Bohr mag/cell absolute magnetization = 173.95 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-05, avg # of iterations = 1.5 negative rho (up, down): 0.109E-04 0.499E-05 total cpu time spent up to now is 322.6 secs total energy = -2144.04209692 Ry Harris-Foulkes estimate = -2143.81580490 Ry estimated scf accuracy < 0.05405103 Ry total magnetization = 160.30 Bohr mag/cell absolute magnetization = 172.00 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 5.0 negative rho (up, down): 0.000E+00 0.197E-05 total cpu time spent up to now is 394.0 secs total energy = -2144.06730884 Ry Harris-Foulkes estimate = -2144.07107544 Ry estimated scf accuracy < 0.02204334 Ry total magnetization = 158.84 Bohr mag/cell absolute magnetization = 173.29 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 450.3 secs total energy = -2144.07011141 Ry Harris-Foulkes estimate = -2144.08271974 Ry estimated scf accuracy < 0.08889426 Ry total magnetization = 159.29 Bohr mag/cell absolute magnetization = 173.51 Bohr mag/cell iteration # 6 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 2.5 total cpu time spent up to now is 503.8 secs total energy = -2144.07702837 Ry Harris-Foulkes estimate = -2144.07785778 Ry estimated scf accuracy < 0.00677785 Ry total magnetization = 159.61 Bohr mag/cell absolute magnetization = 173.67 Bohr mag/cell iteration # 7 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 2.5 total cpu time spent up to now is 557.4 secs total energy = -2144.07749727 Ry Harris-Foulkes estimate = -2144.07787257 Ry estimated scf accuracy < 0.00586978 Ry total magnetization = 159.63 Bohr mag/cell absolute magnetization = 173.69 Bohr mag/cell iteration # 8 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 608.4 secs total energy = -2144.07765091 Ry Harris-Foulkes estimate = -2144.07875880 Ry estimated scf accuracy < 0.01862309 Ry total magnetization = 159.67 Bohr mag/cell absolute magnetization = 173.75 Bohr mag/cell iteration # 9 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 1.0 total cpu time spent up to now is 655.0 secs total energy = -2144.07853220 Ry Harris-Foulkes estimate = -2144.07862167 Ry estimated scf accuracy < 0.00060976 Ry total magnetization = 159.79 Bohr mag/cell absolute magnetization = 173.98 Bohr mag/cell iteration # 10 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 701.5 secs total energy = -2144.07857966 Ry Harris-Foulkes estimate = -2144.07858284 Ry estimated scf accuracy < 0.00001901 Ry total magnetization = 159.79 Bohr mag/cell absolute magnetization = 173.99 Bohr mag/cell iteration # 11 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 748.2 secs total energy = -2144.07857803 Ry Harris-Foulkes estimate = -2144.07858715 Ry estimated scf accuracy < 0.00005098 Ry total magnetization = 159.80 Bohr mag/cell absolute magnetization = 173.98 Bohr mag/cell iteration # 12 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 794.9 secs total energy = -2144.07858243 Ry Harris-Foulkes estimate = -2144.07858308 Ry estimated scf accuracy < 0.00000274 Ry total magnetization = 159.79 Bohr mag/cell absolute magnetization = 173.98 Bohr mag/cell iteration # 13 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 841.6 secs total energy = -2144.07858267 Ry Harris-Foulkes estimate = -2144.07858320 Ry estimated scf accuracy < 0.00000265 Ry total magnetization = 159.79 Bohr mag/cell absolute magnetization = 173.98 Bohr mag/cell iteration # 14 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-10, avg # of iterations = 1.0 total cpu time spent up to now is 887.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.2500 0.2500 0.2500 ( 42442 PWs) bands (ev): 4.7081 5.7877 5.7877 5.7877 6.6662 6.6662 6.6663 7.4233 7.4233 7.4233 7.5094 7.5980 7.5980 7.5980 7.6312 7.6312 7.6312 7.6312 7.6312 7.6312 7.7206 7.7206 7.7206 7.7801 7.7801 8.0904 8.0904 8.0904 8.0904 8.0904 8.0904 8.1338 8.1338 8.1338 8.1406 8.1406 8.1406 8.1493 8.1493 8.1493 8.1953 8.1953 8.1953 8.1953 8.1953 8.1953 8.2127 8.2127 8.2127 8.3143 8.3143 8.3143 8.3958 8.3958 8.3958 8.4674 8.6292 8.6292 8.6292 8.6377 8.6377 8.6377 8.6709 8.6709 8.6709 8.7028 8.7028 8.7173 8.7173 8.7173 8.7220 8.7220 8.7383 8.7383 8.7383 8.7576 8.7576 8.7576 8.7902 8.7902 8.7902 8.8283 8.8283 8.8283 8.9262 8.9262 8.9470 8.9471 8.9471 8.9471 8.9471 8.9471 8.9591 9.0378 9.0378 9.0378 9.0693 9.0693 9.0848 9.0848 9.0848 9.0848 9.0848 9.0848 9.1390 9.2229 9.2229 9.2229 9.2993 9.2993 9.2993 9.3592 9.3592 9.3592 9.3620 9.3620 9.3620 9.4131 9.4131 9.4131 9.4131 9.4131 9.4131 9.4173 9.4173 9.4173 9.4273 9.4273 9.4273 9.4559 9.4559 9.5364 9.5364 9.5365 9.6824 9.6824 9.6824 9.7130 9.7130 9.7130 9.7130 9.7130 9.7130 9.7598 9.7598 9.7598 9.7599 9.7599 9.7599 9.7672 9.8526 9.8526 9.8526 10.0731 10.0731 10.0731 10.1827 10.1827 10.1827 10.2972 10.2972 10.2972 10.3258 10.3258 10.3258 10.4395 10.4395 10.4395 10.4462 10.4462 10.4462 10.5087 10.5087 10.5087 10.5087 10.5087 10.5087 10.5769 10.5769 10.5769 10.5769 10.5769 10.5769 10.6473 10.6473 10.6473 10.7009 10.7009 10.7009 10.7075 10.7075 10.7075 10.7188 10.7188 10.7188 10.7206 10.7206 10.7206 10.7618 10.7618 10.7618 10.7842 10.7842 10.7842 10.7868 10.7868 10.8134 10.8134 10.8570 10.8570 10.8570 10.8754 10.8754 10.8754 10.8769 10.8769 10.8769 10.8897 10.8897 10.8897 10.9695 10.9695 10.9695 10.9795 10.9795 10.9795 10.9813 10.9813 10.9813 10.9892 10.9892 10.9987 10.9987 11.0142 11.0142 11.0143 11.0343 11.0343 11.0343 11.1028 11.1028 11.1028 11.1134 11.1134 11.1134 11.1418 11.1418 11.1418 11.1418 11.1418 11.1419 11.1775 11.1775 11.1997 11.1997 11.1997 11.2061 11.2416 11.2416 11.2416 11.6034 11.6034 11.6034 11.6140 11.6140 11.6140 11.6192 11.6192 11.6192 11.6192 11.6192 11.6192 11.6779 11.6779 11.7413 11.7413 11.7413 11.7826 11.7826 11.7826 11.8800 11.9621 11.9621 11.9621 11.9621 11.9621 11.9621 12.9811 12.9811 12.9811 13.4040 13.4040 13.4040 13.8823 13.8823 13.8823 14.6394 14.6394 14.6394 14.6719 14.6719 14.6720 14.6720 14.6720 14.6720 15.1887 15.1887 15.1887 16.1582 16.1582 16.1582 17.0709 17.0709 17.0709 17.5904 17.7245 17.7245 17.7245 18.1127 18.1127 18.1127 19.6839 19.6839 19.6839 19.8943 19.8943 19.8943 19.9887 19.9887 20.1578 20.1578 20.1578 20.2904 20.2904 20.8244 20.9357 21.1408 21.1408 21.1408 21.5928 21.5928 21.5928 21.6856 21.6856 21.6856 21.6856 21.6856 21.6856 21.7664 21.8434 21.8434 21.9938 21.9938 21.9938 22.1324 22.8594 22.8594 22.8594 23.1522 23.1522 23.1522 23.8396 23.8396 23.8396 23.8695 23.8695 23.8695 23.9552 23.9552 23.9552 23.9723 23.9723 23.9947 23.9948 23.9948 23.9948 23.9948 23.9948 24.6662 24.6662 24.6662 24.7150 24.7150 24.7150 25.5243 25.6162 25.8749 25.8750 25.8750 25.9108 25.9108 25.9108 25.9947 25.9947 25.9947 26.1810 26.2489 26.2489 26.2489 26.6009 26.6009 26.6009 26.6009 26.6009 26.6009 26.8449 26.8449 26.8449 26.9646 26.9646 26.9646 27.0405 27.0405 27.0405 27.3167 27.5408 27.5408 27.5408 27.7388 27.7389 27.7389 28.3810 28.3810 28.3810 28.5454 28.5454 28.5454 28.7354 28.7354 28.7354 28.7354 28.7354 28.7354 29.1437 29.1437 29.1437 29.1937 29.1937 29.1937 29.8461 29.9246 29.9246 29.9672 29.9672 29.9672 30.0559 30.0559 30.0559 30.0559 30.0559 30.0559 30.4243 30.4243 30.4243 30.4698 30.4698 30.4698 30.5849 30.5849 30.5849 30.7505 30.7505 30.7505 31.0006 31.0006 31.0006 31.8814 31.8814 31.8814 31.8814 31.8814 31.8814 31.9765 31.9765 31.9765 32.4259 32.4259 32.4259 32.5449 32.5449 32.6760 32.6760 32.6760 32.6802 32.6802 32.6802 32.7209 32.7940 32.8315 32.8315 32.8315 32.8668 32.8668 32.8668 33.2389 33.2389 33.2389 33.4433 33.4433 33.4433 33.4433 33.4433 33.4433 33.5063 33.5063 33.5063 33.5401 33.5401 33.5401 33.7654 33.7654 33.7654 33.8983 33.8983 33.8983 33.9056 33.9056 33.9056 33.9056 33.9056 ------ SPIN DOWN ---------- k = 0.2500 0.2500 0.2500 ( 42442 PWs) bands (ev): 5.0388 6.1819 6.1819 6.1819 7.2468 7.2468 7.2468 8.2404 8.2404 8.2404 8.2514 9.1000 9.1000 9.1000 9.1000 9.1000 9.1000 9.9435 9.9435 9.9435 10.3388 10.3388 10.3389 10.5525 10.5526 10.5526 11.0532 11.0532 11.0532 11.0532 11.0532 11.0532 11.1265 11.1266 11.1266 11.1318 11.1318 11.1318 11.6438 11.6438 11.6439 11.8324 11.8324 11.8324 11.8408 11.8408 11.8408 11.9494 11.9494 12.1353 12.1663 12.1663 12.1663 12.4168 12.4168 12.4168 12.4436 12.4436 12.4436 12.5633 12.5800 12.5800 12.7098 12.7098 12.7952 12.7952 12.8403 12.8403 12.8403 12.9365 12.9365 12.9365 13.0242 13.0242 13.0242 13.0458 13.0458 13.0458 13.0458 13.0458 13.0458 13.0817 13.0817 13.0817 13.1104 13.1104 13.1104 13.1840 13.1840 13.1840 13.2806 13.2806 13.2806 13.3003 13.3003 13.3003 13.3536 13.3993 13.3993 13.3993 13.4273 13.4273 13.4273 13.4458 13.4458 13.4458 13.4591 13.4592 13.4592 13.4727 13.4727 13.4727 13.5822 13.5822 13.5822 13.5822 13.5822 13.5822 13.6050 13.6050 13.7940 13.7940 13.7940 13.7940 13.7940 13.7940 13.9385 13.9385 13.9385 13.9924 13.9924 13.9924 13.9924 13.9924 13.9924 14.0210 14.0210 14.0210 14.0986 14.0986 14.0986 14.3718 14.3718 14.3718 14.4080 14.4080 14.4080 14.4187 14.4187 14.4188 14.4754 14.4754 14.4754 14.5790 14.5790 14.7638 14.7638 14.7638 14.9877 15.3887 15.3887 15.3887 15.4442 15.4442 15.4442 15.4543 15.4543 15.4543 15.4715 15.4715 15.4715 15.9127 15.9127 15.9127 15.9127 15.9127 15.9127 15.9288 15.9288 15.9288 16.0987 16.0987 16.0987 16.1376 16.1376 16.1376 16.1789 16.1789 16.1789 16.1789 16.1789 16.1789 16.2246 16.2246 16.2246 16.2925 16.2925 16.2925 16.4134 16.4134 16.4134 16.4190 16.4190 16.4190 16.4298 16.4298 16.4298 16.5237 16.5237 16.5237 16.5784 16.6170 16.6170 16.6170 16.6755 16.6755 16.7289 16.7289 16.7345 16.7345 16.7345 16.7456 16.7456 16.8077 16.8077 16.8077 16.8150 16.8150 16.8150 16.8329 16.8329 16.8329 16.9585 16.9585 16.9585 16.9779 16.9779 16.9779 16.9779 16.9779 16.9779 17.0188 17.0188 17.0188 17.0311 17.0311 17.0311 17.0368 17.0368 17.0368 17.0425 17.0425 17.0526 17.0526 17.0526 17.0596 17.0596 17.0674 17.0674 17.0674 17.0978 17.2387 17.2387 17.2388 17.2388 17.2388 17.2388 17.2878 17.2878 17.2878 17.3225 17.3225 17.3225 17.3225 17.3225 17.3225 17.3324 17.3324 17.3324 17.3337 17.3337 17.3337 17.4023 17.4023 17.5518 17.5518 17.5518 17.8813 17.8813 17.8813 17.9297 17.9297 17.9297 18.1625 18.1625 18.1625 18.3859 18.3859 18.3859 18.4555 18.4555 18.4555 18.4555 18.4555 18.4555 19.2521 19.2521 19.2521 19.7850 19.7850 19.7850 20.0313 20.0313 20.0313 20.2604 20.2604 20.2604 20.4884 20.4884 20.4884 20.9727 22.5564 22.5564 22.9046 22.9046 22.9833 22.9833 23.0889 23.0889 23.0889 23.1042 23.1042 23.1042 23.2178 23.2178 23.2178 23.4138 23.6082 23.7781 24.3674 24.3674 24.3674 24.4733 24.4733 24.4733 24.6508 24.6508 24.6508 24.6508 24.6508 24.6508 24.7814 24.7814 24.7815 24.7949 25.2264 25.2264 25.2264 25.3425 25.3425 25.3425 25.5133 25.5133 25.5133 26.0140 26.0140 26.2430 26.2430 26.2430 26.7361 26.7361 26.7361 27.0207 27.0207 27.0207 27.1639 27.1639 27.1639 27.1639 27.1639 27.1639 27.9478 27.9478 27.9478 28.1767 28.1767 28.1767 28.1790 28.5224 28.5224 28.5224 28.9274 28.9274 28.9274 28.9808 28.9808 28.9808 28.9808 28.9808 28.9808 29.0956 29.0956 29.0956 29.9098 29.9098 29.9098 29.9790 30.2197 30.2197 30.2197 30.2412 30.2413 30.2413 30.3191 31.1281 31.1281 31.1281 31.2060 31.2060 31.2060 31.2766 31.2766 31.2766 31.3042 31.3042 31.3753 31.3753 31.3753 31.3753 31.3753 31.3753 32.0505 32.0505 32.0505 32.1183 32.1183 32.1183 32.3433 32.3433 32.3433 32.4661 32.4661 32.4661 32.4906 32.4906 32.4906 32.5198 32.5198 32.5198 32.7074 32.7074 32.7074 33.3869 33.3869 33.3869 33.3869 33.3869 33.3869 33.5400 33.9541 33.9541 33.9541 33.9693 33.9693 33.9693 34.2648 34.2648 34.2648 34.3900 34.3900 34.3900 34.3900 34.3900 34.3900 34.5722 34.5722 34.5722 34.5810 34.5810 34.7082 34.7082 34.7082 34.7115 34.9369 34.9370 34.9370 35.2192 35.2192 35.2192 35.2547 35.2547 35.2547 35.4005 35.4005 35.4005 35.4005 35.4005 35.4005 35.4540 35.4540 35.4540 35.7021 35.7021 35.7021 35.7021 35.7021 35.7021 35.8370 35.8370 35.8370 35.9702 35.9702 35.9702 36.4519 36.4519 36.4519 36.5374 36.5374 36.5375 36.6454 the Fermi energy is 14.0573 ev ! total energy = -2144.07858292 Ry Harris-Foulkes estimate = -2144.07858294 Ry estimated scf accuracy < 0.00000005 Ry The total energy is the sum of the following terms: one-electron contribution = 330.66258847 Ry hartree contribution = 297.95055581 Ry xc contribution = -450.72085599 Ry ewald contribution = -2321.93577105 Ry smearing contrib. (-TS) = -0.03510016 Ry total magnetization = 159.79 Bohr mag/cell absolute magnetization = 173.98 Bohr mag/cell convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00001938 -0.00001938 -0.00001938 atom 3 type 1 force = 0.00000981 -0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00001681 -0.00001681 atom 5 type 1 force = -0.00000981 0.00000000 0.00000000 atom 6 type 1 force = 0.00001938 -0.00001938 -0.00001938 atom 7 type 1 force = -0.00000000 0.00000981 0.00000000 atom 8 type 1 force = -0.00001681 0.00000000 -0.00001681 atom 9 type 1 force = 0.00001464 0.00001464 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 -0.00001637 atom 11 type 1 force = -0.00001464 0.00001464 0.00000000 atom 12 type 1 force = 0.00001681 -0.00000000 -0.00001681 atom 13 type 1 force = 0.00000000 -0.00000981 0.00000000 atom 14 type 1 force = -0.00001938 0.00001938 -0.00001938 atom 15 type 1 force = 0.00001464 -0.00001464 -0.00000000 atom 16 type 1 force = -0.00000000 0.00001681 -0.00001681 atom 17 type 1 force = -0.00001464 -0.00001464 -0.00000000 atom 18 type 1 force = 0.00001938 0.00001938 -0.00001938 atom 19 type 1 force = 0.00000000 0.00000000 0.00000981 atom 20 type 1 force = -0.00001681 -0.00001681 0.00000000 atom 21 type 1 force = 0.00001464 0.00000000 0.00001464 atom 22 type 1 force = 0.00000000 -0.00001637 0.00000000 atom 23 type 1 force = -0.00001464 -0.00000000 0.00001464 atom 24 type 1 force = 0.00001681 -0.00001681 0.00000000 atom 25 type 1 force = 0.00000000 0.00001464 0.00001464 atom 26 type 1 force = -0.00001637 0.00000000 -0.00000000 atom 27 type 1 force = 0.00001961 0.00001961 0.00001961 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = -0.00001961 0.00001961 0.00001961 atom 30 type 1 force = 0.00001637 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 -0.00001464 0.00001464 atom 32 type 1 force = -0.00001681 0.00001681 0.00000000 atom 33 type 1 force = 0.00001961 -0.00001961 0.00001961 atom 34 type 1 force = -0.00000000 0.00001637 0.00000000 atom 35 type 1 force = -0.00001961 -0.00001961 0.00001961 atom 36 type 1 force = 0.00001681 0.00001681 -0.00000000 atom 37 type 1 force = 0.00000000 0.00000000 -0.00000981 atom 38 type 1 force = -0.00001938 -0.00001938 0.00001938 atom 39 type 1 force = 0.00001464 -0.00000000 -0.00001464 atom 40 type 1 force = 0.00000000 -0.00001681 0.00001681 atom 41 type 1 force = -0.00001464 0.00000000 -0.00001464 atom 42 type 1 force = 0.00001938 -0.00001938 0.00001938 atom 43 type 1 force = 0.00000000 0.00001464 -0.00001464 atom 44 type 1 force = -0.00001681 0.00000000 0.00001681 atom 45 type 1 force = 0.00001961 0.00001961 -0.00001961 atom 46 type 1 force = 0.00000000 0.00000000 0.00001637 atom 47 type 1 force = -0.00001961 0.00001961 -0.00001961 atom 48 type 1 force = 0.00001681 -0.00000000 0.00001681 atom 49 type 1 force = 0.00000000 -0.00001464 -0.00001464 atom 50 type 1 force = -0.00001938 0.00001938 0.00001938 atom 51 type 1 force = 0.00001961 -0.00001961 -0.00001961 atom 52 type 1 force = 0.00000000 0.00001681 0.00001681 atom 53 type 1 force = -0.00001961 -0.00001961 -0.00001961 atom 54 type 1 force = 0.00001938 0.00001938 0.00001938 Total force = 0.000180 Total SCF correction = 0.000651 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 130.69 0.00088843 0.00000000 0.00000000 130.69 0.00 0.00 0.00000000 0.00088843 0.00000000 0.00 130.69 0.00 0.00000000 0.00000000 0.00088843 0.00 0.00 130.69 BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 0.10E-05, force < 0.10E-03) End of BFGS Geometry Optimization Final energy = -2144.0785829203 Ry Begin final coordinates ATOMIC_POSITIONS (alat) Fe 0.000000000 0.000000000 0.000000000 Fe 0.166670000 0.166670000 0.166670000 Fe 0.333330000 0.000000000 0.000000000 Fe 0.500000000 0.166670000 0.166670000 Fe 0.666670000 0.000000000 0.000000000 Fe 0.833330000 0.166670000 0.166670000 Fe 0.000000000 0.333330000 0.000000000 Fe 0.166670000 0.500000000 0.166670000 Fe 0.333330000 0.333330000 0.000000000 Fe 0.500000000 0.500000000 0.166670000 Fe 0.666670000 0.333330000 0.000000000 Fe 0.833330000 0.500000000 0.166670000 Fe 0.000000000 0.666670000 0.000000000 Fe 0.166670000 0.833330000 0.166670000 Fe 0.333330000 0.666670000 0.000000000 Fe 0.500000000 0.833330000 0.166670000 Fe 0.666670000 0.666670000 0.000000000 Fe 0.833330000 0.833330000 0.166670000 Fe 0.000000000 0.000000000 0.333330000 Fe 0.166670000 0.166670000 0.500000000 Fe 0.333330000 0.000000000 0.333330000 Fe 0.500000000 0.166670000 0.500000000 Fe 0.666670000 0.000000000 0.333330000 Fe 0.833330000 0.166670000 0.500000000 Fe 0.000000000 0.333330000 0.333330000 Fe 0.166670000 0.500000000 0.500000000 Fe 0.333330000 0.333330000 0.333330000 Fe 0.500000000 0.500000000 0.500000000 Fe 0.666670000 0.333330000 0.333330000 Fe 0.833330000 0.500000000 0.500000000 Fe 0.000000000 0.666670000 0.333330000 Fe 0.166670000 0.833330000 0.500000000 Fe 0.333330000 0.666670000 0.333330000 Fe 0.500000000 0.833330000 0.500000000 Fe 0.666670000 0.666670000 0.333330000 Fe 0.833330000 0.833330000 0.500000000 Fe 0.000000000 0.000000000 0.666670000 Fe 0.166670000 0.166670000 0.833330000 Fe 0.333330000 0.000000000 0.666670000 Fe 0.500000000 0.166670000 0.833330000 Fe 0.666670000 0.000000000 0.666670000 Fe 0.833330000 0.166670000 0.833330000 Fe 0.000000000 0.333330000 0.666670000 Fe 0.166670000 0.500000000 0.833330000 Fe 0.333330000 0.333330000 0.666670000 Fe 0.500000000 0.500000000 0.833330000 Fe 0.666670000 0.333330000 0.666670000 Fe 0.833330000 0.500000000 0.833330000 Fe 0.000000000 0.666670000 0.666670000 Fe 0.166670000 0.833330000 0.833330000 Fe 0.333330000 0.666670000 0.666670000 Fe 0.500000000 0.833330000 0.833330000 Fe 0.666670000 0.666670000 0.666670000 Fe 0.833330000 0.833330000 0.833330000 End final coordinates Writing output data file fe3_relax.save init_run : 29.71s CPU 30.06s WALL ( 1 calls) electrons : 831.86s CPU 857.50s WALL ( 1 calls) forces : 6.37s CPU 6.40s WALL ( 1 calls) stress : 59.48s CPU 59.91s WALL ( 1 calls) Called by init_run: wfcinit : 28.05s CPU 28.34s WALL ( 1 calls) potinit : 0.39s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 734.36s CPU 758.44s WALL ( 15 calls) sum_band : 86.96s CPU 87.78s WALL ( 15 calls) v_of_rho : 2.01s CPU 2.01s WALL ( 15 calls) mix_rho : 2.30s CPU 2.33s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.95s CPU 1.04s WALL ( 66 calls) cegterg : 726.86s CPU 750.52s WALL ( 30 calls) Called by *egterg: h_psi : 363.86s CPU 366.52s WALL ( 102 calls) g_psi : 1.45s CPU 1.44s WALL ( 70 calls) cdiaghg : 191.31s CPU 191.60s WALL ( 98 calls) Called by h_psi: add_vuspsi : 43.75s CPU 43.84s WALL ( 102 calls) General routines calbec : 48.32s CPU 48.44s WALL ( 106 calls) fft : 5.65s CPU 5.75s WALL ( 198 calls) ffts : 0.40s CPU 0.38s WALL ( 60 calls) fftw : 287.85s CPU 290.79s WALL ( 84868 calls) interpolate : 2.09s CPU 2.09s WALL ( 60 calls) Parallel routines fft_scatter : 153.21s CPU 155.28s WALL ( 85126 calls) PWSCF : 15m32.14s CPU 15m59.35s WALL This run was terminated on: 9:21:17 5Dec2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=