Program PWSCF v.5.0.2 (svn rev. 9392) starts on 14Dec2013 at 2:50:55 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_229_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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 868 346 94 55957 14104 2008 Max 869 347 95 55960 14143 2010 Sum 10417 4163 1133 671493 169567 24103 bravais-lattice index = 3 lattice parameter (alat) = 16.2501 a.u. unit-cell volume = 2145.5276 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 38 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)= 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 alat) 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/alat) 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: /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 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) number of k points= 6 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.5000000), wk = 0.5000000 k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 k( 3) = ( 0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.5000000 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.2500000 k( 6) = ( 0.5000000 0.0000000 0.0000000), wk = 0.2500000 Dense grid: 671493 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 169567 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 1777, 38) NL pseudopotentials 1.41 Mb ( 1777, 52) Each V/rho on FFT grid 4.39 Mb ( 144000, 2) Each G-vector array 0.43 Mb ( 55960) G-vector shells 0.02 Mb ( 2110) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.24 Mb ( 1777, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.03 Mb ( 52, 38) Arrays for rho mixing 17.58 Mb ( 144000, 8) writing wfc files to a dedicated directory Initial potential from superposition of free atoms starting charge 31.99880, renormalised to 32.00000 negative rho (up, down): 0.778E-05 0.194E-05 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 47.9 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 6.7 secs total energy = -157.19024257 Ry Harris-Foulkes estimate = -157.91466880 Ry estimated scf accuracy < 1.16603124 Ry total magnetization = 14.72 Bohr mag/cell absolute magnetization = 14.93 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.7 total cpu time spent up to now is 10.9 secs total energy = -153.51449806 Ry Harris-Foulkes estimate = -161.21616036 Ry estimated scf accuracy < 60.12559932 Ry total magnetization = 3.96 Bohr mag/cell absolute magnetization = 3.96 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 2.7 total cpu time spent up to now is 14.6 secs total energy = -157.76636882 Ry Harris-Foulkes estimate = -158.11351217 Ry estimated scf accuracy < 2.47547722 Ry total magnetization = 15.15 Bohr mag/cell absolute magnetization = 15.62 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 17.6 secs total energy = -157.86480538 Ry Harris-Foulkes estimate = -157.88884414 Ry estimated scf accuracy < 0.46315814 Ry total magnetization = 14.92 Bohr mag/cell absolute magnetization = 15.46 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 1.0 total cpu time spent up to now is 20.7 secs total energy = -157.89778575 Ry Harris-Foulkes estimate = -157.89175706 Ry estimated scf accuracy < 0.03968380 Ry total magnetization = 15.00 Bohr mag/cell absolute magnetization = 15.71 Bohr mag/cell iteration # 6 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 24.0 secs total energy = -157.90977752 Ry Harris-Foulkes estimate = -157.89817536 Ry estimated scf accuracy < 0.03083639 Ry total magnetization = 15.00 Bohr mag/cell absolute magnetization = 15.74 Bohr mag/cell iteration # 7 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 27.1 secs total energy = -157.93072214 Ry Harris-Foulkes estimate = -157.91058834 Ry estimated scf accuracy < 0.02123817 Ry total magnetization = 15.00 Bohr mag/cell absolute magnetization = 15.80 Bohr mag/cell iteration # 8 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-05, avg # of iterations = 2.0 total cpu time spent up to now is 30.5 secs total energy = -157.94266040 Ry Harris-Foulkes estimate = -157.94147895 Ry estimated scf accuracy < 0.00446543 Ry total magnetization = 15.13 Bohr mag/cell absolute magnetization = 16.16 Bohr mag/cell iteration # 9 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.3 total cpu time spent up to now is 33.8 secs total energy = -157.94573709 Ry Harris-Foulkes estimate = -157.94389764 Ry estimated scf accuracy < 0.00817571 Ry total magnetization = 15.11 Bohr mag/cell absolute magnetization = 16.12 Bohr mag/cell iteration # 10 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.5 total cpu time spent up to now is 36.9 secs total energy = -157.94801534 Ry Harris-Foulkes estimate = -157.94651056 Ry estimated scf accuracy < 0.00389213 Ry total magnetization = 15.18 Bohr mag/cell absolute magnetization = 16.21 Bohr mag/cell iteration # 11 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 1.5 negative rho (up, down): 0.000E+00 0.762E-05 total cpu time spent up to now is 40.1 secs total energy = -157.95010883 Ry Harris-Foulkes estimate = -157.94919142 Ry estimated scf accuracy < 0.00175218 Ry total magnetization = 15.28 Bohr mag/cell absolute magnetization = 16.32 Bohr mag/cell iteration # 12 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 3.2 total cpu time spent up to now is 43.8 secs total energy = -157.95193061 Ry Harris-Foulkes estimate = -157.95204085 Ry estimated scf accuracy < 0.00323061 Ry total magnetization = 15.48 Bohr mag/cell absolute magnetization = 16.56 Bohr mag/cell iteration # 13 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 1.5 negative rho (up, down): 0.000E+00 0.433E-04 total cpu time spent up to now is 46.9 secs total energy = -157.95093788 Ry Harris-Foulkes estimate = -157.95207563 Ry estimated scf accuracy < 0.00184484 Ry total magnetization = 15.49 Bohr mag/cell absolute magnetization = 16.56 Bohr mag/cell iteration # 14 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 0.104E-02 total cpu time spent up to now is 50.1 secs total energy = -157.94742230 Ry Harris-Foulkes estimate = -157.95137347 Ry estimated scf accuracy < 0.00339326 Ry total magnetization = 15.44 Bohr mag/cell absolute magnetization = 16.52 Bohr mag/cell iteration # 15 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-06, avg # of iterations = 3.0 negative rho (up, down): 0.000E+00 0.214E-05 total cpu time spent up to now is 54.1 secs total energy = -157.95348366 Ry Harris-Foulkes estimate = -157.95148983 Ry estimated scf accuracy < 0.00045112 Ry total magnetization = 15.54 Bohr mag/cell absolute magnetization = 16.60 Bohr mag/cell iteration # 16 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 2.5 total cpu time spent up to now is 57.6 secs total energy = -157.95368454 Ry Harris-Foulkes estimate = -157.95367735 Ry estimated scf accuracy < 0.00014384 Ry total magnetization = 15.55 Bohr mag/cell absolute magnetization = 16.60 Bohr mag/cell iteration # 17 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-07, avg # of iterations = 2.2 total cpu time spent up to now is 61.0 secs total energy = -157.95379210 Ry Harris-Foulkes estimate = -157.95377688 Ry estimated scf accuracy < 0.00006192 Ry total magnetization = 15.54 Bohr mag/cell absolute magnetization = 16.59 Bohr mag/cell iteration # 18 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 2.5 total cpu time spent up to now is 64.5 secs total energy = -157.95391497 Ry Harris-Foulkes estimate = -157.95391603 Ry estimated scf accuracy < 0.00001975 Ry total magnetization = 15.53 Bohr mag/cell absolute magnetization = 16.58 Bohr mag/cell iteration # 19 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 2.3 total cpu time spent up to now is 68.0 secs total energy = -157.95394718 Ry Harris-Foulkes estimate = -157.95394459 Ry estimated scf accuracy < 0.00002950 Ry total magnetization = 15.52 Bohr mag/cell absolute magnetization = 16.56 Bohr mag/cell iteration # 20 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 71.3 secs total energy = -157.95396383 Ry Harris-Foulkes estimate = -157.95396644 Ry estimated scf accuracy < 0.00000455 Ry total magnetization = 15.51 Bohr mag/cell absolute magnetization = 16.55 Bohr mag/cell iteration # 21 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 74.7 secs total energy = -157.95398346 Ry Harris-Foulkes estimate = -157.95398102 Ry estimated scf accuracy < 0.00000315 Ry total magnetization = 15.49 Bohr mag/cell absolute magnetization = 16.53 Bohr mag/cell iteration # 22 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-09, avg # of iterations = 1.5 total cpu time spent up to now is 77.8 secs total energy = -157.95398593 Ry Harris-Foulkes estimate = -157.95398515 Ry estimated scf accuracy < 0.00000319 Ry total magnetization = 15.48 Bohr mag/cell absolute magnetization = 16.53 Bohr mag/cell iteration # 23 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 81.0 secs total energy = -157.95399442 Ry Harris-Foulkes estimate = -157.95399324 Ry estimated scf accuracy < 0.00000250 Ry total magnetization = 15.47 Bohr mag/cell absolute magnetization = 16.52 Bohr mag/cell iteration # 24 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-09, avg # of iterations = 2.3 total cpu time spent up to now is 84.3 secs total energy = -157.95400206 Ry Harris-Foulkes estimate = -157.95400060 Ry estimated scf accuracy < 0.00000153 Ry total magnetization = 15.46 Bohr mag/cell absolute magnetization = 16.51 Bohr mag/cell iteration # 25 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 2.0 total cpu time spent up to now is 87.4 secs total energy = -157.95398690 Ry Harris-Foulkes estimate = -157.95400543 Ry estimated scf accuracy < 0.00000189 Ry total magnetization = 15.46 Bohr mag/cell absolute magnetization = 16.51 Bohr mag/cell iteration # 26 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 2.5 total cpu time spent up to now is 91.0 secs total energy = -157.95397028 Ry Harris-Foulkes estimate = -157.95401870 Ry estimated scf accuracy < 0.00000113 Ry total magnetization = 15.43 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 27 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 3.2 total cpu time spent up to now is 94.7 secs total energy = -157.95401354 Ry Harris-Foulkes estimate = -157.95403337 Ry estimated scf accuracy < 0.00000159 Ry total magnetization = 15.40 Bohr mag/cell absolute magnetization = 16.46 Bohr mag/cell iteration # 28 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 2.5 total cpu time spent up to now is 98.3 secs total energy = -157.95403668 Ry Harris-Foulkes estimate = -157.95404000 Ry estimated scf accuracy < 0.00000128 Ry total magnetization = 15.39 Bohr mag/cell absolute magnetization = 16.44 Bohr mag/cell iteration # 29 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 2.5 total cpu time spent up to now is 101.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.5000 ( 21202 PWs) bands (ev): -7.1899 -7.0680 -6.9220 -6.8559 -6.8390 -6.7858 -6.7539 -6.7342 -6.5502 -6.5052 -6.3743 -6.1932 -6.1875 -6.1087 -5.9603 -5.9096 -5.8569 -5.6406 -5.4790 -5.1211 -5.0292 -3.0135 -1.9607 -1.1143 -0.1965 0.3287 0.9008 1.6991 2.2421 2.4843 3.0327 4.1121 4.2109 4.6597 5.0934 5.2298 5.6469 5.7735 k = 0.5000-0.5000 0.5000 ( 21144 PWs) bands (ev): -7.1849 -7.0709 -6.9178 -6.8555 -6.8433 -6.7859 -6.7539 -6.7305 -6.5512 -6.5041 -6.3746 -6.1944 -6.1888 -6.1143 -5.9603 -5.9096 -5.8463 -5.6384 -5.4736 -5.1417 -4.9608 -3.3089 -2.0962 -0.4769 -0.2950 0.7499 1.0952 1.5912 1.6019 2.9851 3.0379 3.5238 4.0680 4.2094 4.8535 5.2379 5.5560 5.5721 k = 0.5000 0.0000 0.0000 ( 21202 PWs) bands (ev): -7.1849 -7.0708 -6.9180 -6.8555 -6.8432 -6.7861 -6.7540 -6.7304 -6.5512 -6.5042 -6.3744 -6.1942 -6.1887 -6.1145 -5.9602 -5.9102 -5.8467 -5.6386 -5.4740 -5.1402 -4.9829 -3.2936 -1.9970 -0.5349 0.0210 0.6473 1.0811 1.3143 1.5901 1.9586 2.9682 3.3923 4.1369 4.8528 5.4333 5.6189 6.1361 6.4718 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.5000 ( 21202 PWs) bands (ev): -4.8047 -2.8211 -2.0019 -1.6085 -1.3233 -1.1375 -1.0438 -0.9873 -0.4580 -0.1986 -0.0167 0.0226 0.1875 0.3049 0.3161 0.4380 0.5244 0.6257 0.7279 0.7865 0.8098 0.9540 1.0769 1.1049 1.1727 1.6479 2.0586 2.6462 3.3104 3.3494 3.7308 4.8943 5.1642 5.4277 5.7504 6.2496 6.5438 6.7177 k = 0.5000-0.5000 0.5000 ( 21144 PWs) bands (ev): -4.7550 -2.9739 -2.0197 -1.4974 -1.3349 -1.2462 -1.0723 -1.0334 -0.5761 -0.2138 0.1038 0.1205 0.1449 0.2951 0.2993 0.4209 0.6102 0.6118 0.7047 0.8558 0.9180 0.9217 0.9777 1.1063 1.6658 1.8235 2.3703 2.6315 2.7038 3.9843 4.0048 4.2739 4.7256 4.8902 5.3289 5.8262 6.1895 6.7677 k = 0.5000 0.0000 0.0000 ( 21202 PWs) bands (ev): -4.7716 -2.9706 -1.9748 -1.5029 -1.3261 -1.2484 -1.0705 -1.0346 -0.4533 -0.1946 0.0469 0.1401 0.1634 0.3150 0.3388 0.3877 0.5932 0.6168 0.7965 0.8403 0.9187 0.9425 1.0418 1.1195 1.6439 1.7375 2.1859 2.3109 2.7274 2.7529 3.9056 4.2103 5.0757 5.8705 6.0749 6.6348 6.6618 7.1306 the Fermi energy is -0.5383 ev ! total energy = -157.95404284 Ry Harris-Foulkes estimate = -157.95404270 Ry estimated scf accuracy < 0.00000042 Ry The total energy is the sum of the following terms: one-electron contribution = -160.59920203 Ry hartree contribution = 95.83864443 Ry xc contribution = -32.24101508 Ry ewald contribution = -60.94902627 Ry smearing contrib. (-TS) = -0.00344389 Ry total magnetization = 15.38 Bohr mag/cell absolute magnetization = 16.44 Bohr mag/cell convergence has been achieved in 29 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.03470538 0.00942601 0.00942601 atom 2 type 1 force = 0.02390763 -0.02121473 -0.02121473 atom 3 type 1 force = -0.02390763 0.02121473 0.02121473 atom 4 type 1 force = -0.03470538 -0.00942601 -0.00942601 Total force = 0.075550 Total SCF correction = 0.000708 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -21.62 -0.00024647 -0.00001805 -0.00001805 -36.26 -2.66 -2.66 -0.00001805 -0.00009725 -0.00008218 -2.66 -14.31 -12.09 -0.00001805 -0.00008218 -0.00009725 -2.66 -12.09 -14.31 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -157.9540428390 Ry new trust radius = 0.0383628030 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) Fe 0.002135709 0.000580061 0.000580061 Fe 0.168141234 0.165364482 0.165364482 Fe 0.331858766 0.001305518 0.001305518 Fe 0.497864291 0.166089939 0.166089939 Writing output data file fe3_relax.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 103.0 secs per-process dynamical memory: 84.5 Mb Self-consistent Calculation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I have deleted scf results to reduce the size of file. . . . . . . . . . . . total cpu time spent up to now is 1522.1 secs per-process dynamical memory: 105.9 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1527.7 secs total energy = -158.02363099 Ry Harris-Foulkes estimate = -158.02327391 Ry estimated scf accuracy < 0.00018293 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-07, avg # of iterations = 1.5 total cpu time spent up to now is 1530.9 secs total energy = -158.02367912 Ry Harris-Foulkes estimate = -158.02364193 Ry estimated scf accuracy < 0.00002292 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1534.2 secs total energy = -158.02366723 Ry Harris-Foulkes estimate = -158.02370003 Ry estimated scf accuracy < 0.00018111 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1537.4 secs total energy = -158.02368496 Ry Harris-Foulkes estimate = -158.02368795 Ry estimated scf accuracy < 0.00001610 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1540.4 secs total energy = -158.02368702 Ry Harris-Foulkes estimate = -158.02368694 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 6 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1543.6 secs total energy = -158.02368717 Ry Harris-Foulkes estimate = -158.02368712 Ry estimated scf accuracy < 0.00000016 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 7 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1546.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.5000 ( 21202 PWs) bands (ev): -7.3246 -7.0612 -7.0099 -6.9634 -6.9341 -6.9045 -6.8985 -6.7710 -6.6620 -6.3601 -6.2765 -6.2195 -6.1234 -6.0809 -5.9288 -5.9125 -5.7530 -5.7415 -5.2941 -5.1886 -4.7740 -3.5675 -1.7442 -0.8260 -0.3751 0.4343 1.1500 1.5719 2.6491 3.5471 3.6059 3.7618 4.0706 4.4032 5.2197 5.6468 6.0614 6.4269 k = 0.5000-0.5000 0.5000 ( 21144 PWs) bands (ev): -7.3243 -7.0605 -7.0100 -6.9651 -6.9341 -6.9024 -6.8988 -6.7707 -6.6619 -6.3607 -6.2764 -6.2201 -6.1234 -6.0809 -5.9289 -5.9125 -5.7529 -5.7417 -5.2651 -5.1879 -4.7711 -3.6355 -1.8948 -0.7694 -0.4782 0.8853 1.3096 1.8125 2.8111 3.2728 3.5300 3.8738 3.9394 4.1884 4.7809 4.8678 5.8284 6.0450 k = 0.5000 0.0000 0.0000 ( 21202 PWs) bands (ev): -7.3243 -7.0603 -7.0098 -6.9652 -6.9342 -6.9025 -6.8986 -6.7705 -6.6618 -6.3612 -6.2778 -6.2198 -6.1236 -6.0809 -5.9288 -5.9122 -5.7529 -5.7417 -5.2868 -5.1879 -4.7709 -3.5890 -1.8675 -0.7969 -0.1612 0.7877 1.0998 1.3157 2.4992 3.0102 3.3811 3.8988 4.3257 4.4130 5.5819 5.6672 6.0002 6.6580 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.5000 ( 21202 PWs) bands (ev): -4.8863 -3.1004 -2.0217 -1.7158 -1.5540 -1.1180 -1.1030 -1.0905 -0.3131 -0.1736 -0.0399 0.0611 0.1000 0.2896 0.3317 0.4571 0.6449 0.7869 0.7993 0.9705 1.0406 1.0932 1.2420 1.2631 1.7779 1.8249 2.5001 2.7643 3.6250 4.2901 4.6949 4.9804 5.1128 5.6193 6.1227 6.6236 6.7515 7.0891 k = 0.5000-0.5000 0.5000 ( 21144 PWs) bands (ev): -4.8606 -3.1444 -2.0359 -1.7220 -1.5582 -1.1538 -1.1185 -1.0995 -0.3832 -0.2755 -0.0333 0.0458 0.1296 0.1806 0.4741 0.6355 0.6706 0.7196 0.7948 0.9186 1.0621 1.1001 1.2117 1.2619 1.8705 2.2533 2.5672 3.0990 3.8958 4.2439 4.5047 4.7466 4.9067 5.3385 5.4420 6.0713 6.1536 7.2057 k = 0.5000 0.0000 0.0000 ( 21202 PWs) bands (ev): -4.8803 -3.1080 -2.0329 -1.7282 -1.5511 -1.1246 -1.1075 -1.0981 -0.4009 -0.2829 -0.0522 0.0616 0.1205 0.3758 0.4694 0.6060 0.6498 0.7422 0.8144 1.0306 1.0871 1.1010 1.2014 1.2656 1.8587 2.1416 2.1558 2.5835 3.4680 3.8290 4.5886 5.1162 5.3194 5.9978 6.1403 6.6953 6.7265 7.2298 the Fermi energy is -0.6153 ev ! total energy = -158.02368720 Ry Harris-Foulkes estimate = -158.02368721 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = -178.88493049 Ry hartree contribution = 105.05768229 Ry xc contribution = -32.42425372 Ry ewald contribution = -51.77131430 Ry smearing contrib. (-TS) = -0.00087097 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00004215 -0.00012253 -0.00012253 atom 2 type 1 force = -0.00038826 0.00024135 0.00024135 atom 3 type 1 force = 0.00038826 -0.00024135 -0.00024135 atom 4 type 1 force = -0.00004215 0.00012253 0.00012253 Total force = 0.000773 Total SCF correction = 0.000438 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -7.17 -0.00004930 -0.00002886 -0.00002886 -7.25 -4.25 -4.25 -0.00002886 -0.00004849 -0.00003988 -4.25 -7.13 -5.87 -0.00002886 -0.00003988 -0.00004849 -4.25 -5.87 -7.13 number of scf cycles = 43 number of bfgs steps = 40 energy old = -158.0236592706 Ry energy new = -158.0236871999 Ry CASE: energy _new < energy _old new trust radius = 0.0035449419 bohr new conv_thr = 0.0000000388 Ry ATOMIC_POSITIONS (alat) Fe 0.093670363 -0.071357013 -0.071357013 Fe 0.144063638 0.137331386 0.137331386 Fe 0.355936362 0.029338614 0.029338614 Fe 0.406329637 0.238027013 0.238027013 Writing output data file fe3_relax.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1548.1 secs per-process dynamical memory: 105.9 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1555.0 secs total energy = -158.02368423 Ry Harris-Foulkes estimate = -158.02368259 Ry estimated scf accuracy < 0.00000889 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1558.5 secs total energy = -158.02367206 Ry Harris-Foulkes estimate = -158.02370492 Ry estimated scf accuracy < 0.00020888 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1561.9 secs total energy = -158.02368883 Ry Harris-Foulkes estimate = -158.02368850 Ry estimated scf accuracy < 0.00000074 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 1.5 total cpu time spent up to now is 1565.0 secs total energy = -158.02368891 Ry Harris-Foulkes estimate = -158.02368895 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1567.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.5000 ( 21202 PWs) bands (ev): -7.3246 -7.0610 -7.0102 -6.9635 -6.9344 -6.9045 -6.8985 -6.7710 -6.6626 -6.3603 -6.2769 -6.2198 -6.1245 -6.0823 -5.9296 -5.9131 -5.7536 -5.7439 -5.2939 -5.1905 -4.7762 -3.5675 -1.7451 -0.8260 -0.3748 0.4339 1.1488 1.5719 2.6485 3.5466 3.6055 3.7615 4.0710 4.4034 5.2192 5.6460 6.0613 6.4271 k = 0.5000-0.5000 0.5000 ( 21144 PWs) bands (ev): -7.3243 -7.0603 -7.0102 -6.9652 -6.9343 -6.9024 -6.8987 -6.7707 -6.6625 -6.3609 -6.2768 -6.2204 -6.1246 -6.0822 -5.9297 -5.9131 -5.7534 -5.7441 -5.2649 -5.1898 -4.7733 -3.6356 -1.8956 -0.7694 -0.4779 0.8848 1.3084 1.8127 2.8100 3.2728 3.5295 3.8740 3.9395 4.1879 4.7811 4.8678 5.8282 6.0441 k = 0.5000 0.0000 0.0000 ( 21202 PWs) bands (ev): -7.3242 -7.0601 -7.0101 -6.9654 -6.9344 -6.9025 -6.8986 -6.7706 -6.6625 -6.3614 -6.2782 -6.2202 -6.1247 -6.0823 -5.9296 -5.9128 -5.7534 -5.7441 -5.2866 -5.1898 -4.7731 -3.5890 -1.8684 -0.7969 -0.1608 0.7873 1.0996 1.3145 2.4988 3.0103 3.3809 3.8984 4.3257 4.4127 5.5811 5.6663 6.0004 6.6581 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.5000 ( 21202 PWs) bands (ev): -4.8860 -3.1000 -2.0216 -1.7149 -1.5529 -1.1174 -1.1026 -1.0903 -0.3137 -0.1742 -0.0395 0.0607 0.0998 0.2896 0.3316 0.4573 0.6447 0.7860 0.7985 0.9699 1.0395 1.0929 1.2410 1.2624 1.7771 1.8242 2.4984 2.7638 3.6243 4.2893 4.6944 4.9809 5.1121 5.6187 6.1227 6.6226 6.7513 7.0888 k = 0.5000-0.5000 0.5000 ( 21144 PWs) bands (ev): -4.8604 -3.1441 -2.0359 -1.7210 -1.5572 -1.1531 -1.1184 -1.0991 -0.3834 -0.2758 -0.0331 0.0454 0.1293 0.1807 0.4735 0.6352 0.6694 0.7192 0.7943 0.9184 1.0608 1.0998 1.2105 1.2612 1.8700 2.2521 2.5663 3.0987 3.8942 4.2443 4.5033 4.7466 4.9062 5.3383 5.4417 6.0710 6.1536 7.2051 k = 0.5000 0.0000 0.0000 ( 21202 PWs) bands (ev): -4.8800 -3.1076 -2.0329 -1.7274 -1.5501 -1.1247 -1.1071 -1.0973 -0.4006 -0.2831 -0.0527 0.0611 0.1206 0.3758 0.4687 0.6058 0.6487 0.7415 0.8142 1.0293 1.0868 1.1008 1.2002 1.2649 1.8581 2.1404 2.1552 2.5825 3.4673 3.8289 4.5882 5.1157 5.3190 5.9971 6.1398 6.6954 6.7256 7.2295 the Fermi energy is -0.6152 ev ! total energy = -158.02368894 Ry Harris-Foulkes estimate = -158.02368894 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.84602811 Ry hartree contribution = 105.03863672 Ry xc contribution = -32.42394466 Ry ewald contribution = -51.79148381 Ry smearing contrib. (-TS) = -0.00086908 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00002189 -0.00004711 -0.00004711 atom 2 type 1 force = -0.00011797 0.00004504 0.00004504 atom 3 type 1 force = 0.00011797 -0.00004504 -0.00004504 atom 4 type 1 force = -0.00002189 0.00004711 0.00004711 Total force = 0.000214 Total SCF correction = 0.000107 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -7.19 -0.00004955 -0.00002876 -0.00002876 -7.29 -4.23 -4.23 -0.00002876 -0.00004851 -0.00004027 -4.23 -7.14 -5.92 -0.00002876 -0.00004027 -0.00004851 -4.23 -5.92 -7.14 number of scf cycles = 44 number of bfgs steps = 41 energy old = -158.0236871999 Ry energy new = -158.0236889421 Ry CASE: energy _new < energy _old new trust radius = 0.0045437672 bohr new conv_thr = 0.0000000118 Ry ATOMIC_POSITIONS (alat) Fe 0.093887970 -0.071481175 -0.071481175 Fe 0.143940278 0.137244113 0.137244113 Fe 0.356059722 0.029425887 0.029425887 Fe 0.406112030 0.238151175 0.238151175 Writing output data file fe3_relax.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1569.5 secs per-process dynamical memory: 105.9 Mb Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1576.6 secs total energy = -158.02368780 Ry Harris-Foulkes estimate = -158.02367779 Ry estimated scf accuracy < 0.00000531 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 2 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 1.5 total cpu time spent up to now is 1579.7 secs total energy = -158.02368751 Ry Harris-Foulkes estimate = -158.02368848 Ry estimated scf accuracy < 0.00000400 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 3 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1583.0 secs total energy = -158.02368701 Ry Harris-Foulkes estimate = -158.02369160 Ry estimated scf accuracy < 0.00003208 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 4 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1586.1 secs total energy = -158.02368939 Ry Harris-Foulkes estimate = -158.02368949 Ry estimated scf accuracy < 0.00000029 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell iteration # 5 ecut= 70.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1589.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.5000 ( 21202 PWs) bands (ev): -7.3245 -7.0607 -7.0101 -6.9634 -6.9342 -6.9044 -6.8985 -6.7710 -6.6630 -6.3603 -6.2769 -6.2200 -6.1252 -6.0832 -5.9299 -5.9133 -5.7538 -5.7453 -5.2938 -5.1916 -4.7774 -3.5675 -1.7455 -0.8260 -0.3746 0.4338 1.1480 1.5720 2.6482 3.5464 3.6051 3.7612 4.0716 4.4037 5.2188 5.6453 6.0613 6.4275 k = 0.5000-0.5000 0.5000 ( 21144 PWs) bands (ev): -7.3241 -7.0600 -7.0101 -6.9651 -6.9341 -6.9023 -6.8987 -6.7707 -6.6629 -6.3610 -6.2768 -6.2206 -6.1253 -6.0832 -5.9299 -5.9132 -5.7536 -5.7455 -5.2648 -5.1908 -4.7745 -3.6356 -1.8960 -0.7695 -0.4777 0.8847 1.3076 1.8129 2.8092 3.2731 3.5291 3.8744 3.9396 4.1873 4.7813 4.8678 5.8282 6.0435 k = 0.5000 0.0000 0.0000 ( 21202 PWs) bands (ev): -7.3241 -7.0598 -7.0100 -6.9653 -6.9343 -6.9024 -6.8986 -6.7705 -6.6628 -6.3615 -6.2782 -6.2203 -6.1254 -6.0832 -5.9299 -5.9129 -5.7536 -5.7455 -5.2865 -5.1909 -4.7743 -3.5890 -1.8689 -0.7969 -0.1605 0.7872 1.0994 1.3137 2.4986 3.0105 3.3811 3.8980 4.3257 4.4124 5.5805 5.6658 6.0006 6.6583 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.5000 ( 21202 PWs) bands (ev): -4.8859 -3.0998 -2.0214 -1.7144 -1.5524 -1.1169 -1.1023 -1.0901 -0.3143 -0.1750 -0.0390 0.0608 0.0997 0.2897 0.3319 0.4576 0.6448 0.7853 0.7985 0.9697 1.0389 1.0928 1.2405 1.2624 1.7768 1.8240 2.4970 2.7635 3.6241 4.2886 4.6942 4.9818 5.1117 5.6185 6.1230 6.6214 6.7512 7.0887 k = 0.5000-0.5000 0.5000 ( 21144 PWs) bands (ev): -4.8602 -3.1440 -2.0357 -1.7206 -1.5567 -1.1528 -1.1180 -1.0989 -0.3833 -0.2761 -0.0328 0.0455 0.1292 0.1806 0.4729 0.6353 0.6688 0.7196 0.7939 0.9184 1.0602 1.0999 1.2099 1.2611 1.8697 2.2517 2.5660 3.0987 3.8932 4.2450 4.5022 4.7467 4.9059 5.3383 5.4416 6.0709 6.1540 7.2047 k = 0.5000 0.0000 0.0000 ( 21202 PWs) bands (ev): -4.8798 -3.1074 -2.0328 -1.7271 -1.5496 -1.1247 -1.1068 -1.0966 -0.3998 -0.2833 -0.0532 0.0610 0.1209 0.3758 0.4679 0.6059 0.6482 0.7414 0.8142 1.0287 1.0869 1.1007 1.1995 1.2649 1.8578 2.1399 2.1549 2.5821 3.4671 3.8290 4.5885 5.1156 5.3187 5.9964 6.1396 6.6958 6.7248 7.2293 the Fermi energy is -0.6151 ev ! total energy = -158.02368946 Ry Harris-Foulkes estimate = -158.02368946 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.82425640 Ry hartree contribution = 105.02770603 Ry xc contribution = -32.42370992 Ry ewald contribution = -51.80256205 Ry smearing contrib. (-TS) = -0.00086712 Ry total magnetization = 15.99 Bohr mag/cell absolute magnetization = 16.49 Bohr mag/cell convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00003802 0.00004033 0.00004033 atom 2 type 1 force = 0.00005888 -0.00001938 -0.00001938 atom 3 type 1 force = -0.00005888 0.00001938 0.00001938 atom 4 type 1 force = 0.00003802 -0.00004033 -0.00004033 Total force = 0.000134 Total SCF correction = 0.000189 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -7.21 -0.00004982 -0.00002870 -0.00002870 -7.33 -4.22 -4.22 -0.00002870 -0.00004857 -0.00004042 -4.22 -7.14 -5.95 -0.00002870 -0.00004042 -0.00004857 -4.22 -5.95 -7.14 bfgs converged in 45 scf cycles and 42 bfgs steps (criteria: energy < 0.10E-05, force < 0.10E-03) End of BFGS Geometry Optimization Final energy = -158.0236894611 Ry Begin final coordinates ATOMIC_POSITIONS (alat) Fe 0.093887970 -0.071481175 -0.071481175 Fe 0.143940278 0.137244113 0.137244113 Fe 0.356059722 0.029425887 0.029425887 Fe 0.406112030 0.238151175 0.238151175 End final coordinates Writing output data file fe3_relax.save init_run : 2.13s CPU 2.16s WALL ( 1 calls) electrons : 1491.68s CPU 1514.89s WALL ( 45 calls) update_pot : 12.10s CPU 12.79s WALL ( 44 calls) forces : 7.40s CPU 7.45s WALL ( 45 calls) stress : 33.44s CPU 36.13s WALL ( 45 calls) Called by init_run: wfcinit : 1.52s CPU 1.54s WALL ( 1 calls) potinit : 0.19s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 1053.62s CPU 1061.85s WALL ( 420 calls) sum_band : 283.70s CPU 286.34s WALL ( 420 calls) v_of_rho : 34.49s CPU 34.61s WALL ( 462 calls) mix_rho : 24.64s CPU 24.81s WALL ( 420 calls) Called by c_bands: init_us_2 : 5.95s CPU 6.18s WALL ( 5586 calls) cegterg : 1028.01s CPU 1036.11s WALL ( 2520 calls) Called by *egterg: h_psi : 864.88s CPU 872.16s WALL ( 8072 calls) g_psi : 5.74s CPU 5.88s WALL ( 5546 calls) cdiaghg : 38.15s CPU 38.17s WALL ( 7784 calls) Called by h_psi: add_vuspsi : 14.39s CPU 14.60s WALL ( 8072 calls) General routines calbec : 25.32s CPU 25.57s WALL ( 8612 calls) fft : 65.86s CPU 66.48s WALL ( 5889 calls) ffts : 5.98s CPU 6.02s WALL ( 1764 calls) fftw : 824.73s CPU 831.72s WALL ( 568290 calls) interpolate : 26.11s CPU 26.42s WALL ( 1764 calls) Parallel routines fft_scatter : 432.59s CPU 435.94s WALL ( 575943 calls) PWSCF : 26m 2.35s CPU 26m31.07s WALL This run was terminated on: 3:17:26 14Dec2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=