Program PWSCF v.4.3a starts on 22Mar2011 at 15: 8:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 8 processors R & G space division: proc/pool = 8 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 Waiting for input... file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Stick Mesh ---------- nst = 2957, nstw = 293, nsts = 1041 n.st n.stw n.sts n.g n.gw n.gs min 369 36 130 15267 484 3150 max 370 37 131 15270 487 3161 2957 293 1041 122147 3887 25245 bravais-lattice index = 6 lattice parameter (a_0) = 9.6268 a.u. unit-cell volume = 903.3325 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 (up: 48.00, down: 44.00) number of Kohn-Sham states= 48 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 nstep = 120 celldm(1)= 9.626850 celldm(2)= 0.000000 celldm(3)= 1.012500 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.012500 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.987654 ) PseudoPot. # 1 for Zr read from file Zr.pbe-nsp-van.UPF MD5 check sum: 56bebf6edcd38415d7dd1a973c3f3403 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 887 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 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for Fe read from file Fe.pbe-nd-rrkjus.UPF MD5 check sum: 398036227a04b607635f6f5e8dfd8242 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 PseudoPot. # 3 for O read from file O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 12.00 91.22000 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization Zr 0.000 Fe 0.000 O 0.000 8 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Zr tau( 2) = ( 0.0000000 -0.5000000 -0.5062500 ) 3 Zr tau( 3) = ( 0.5000000 -0.5000000 0.0000000 ) 4 Zr tau( 4) = ( -0.5000000 0.0000000 -0.5062500 ) 5 O tau( 5) = ( 0.2500000 -0.2500000 -0.7016625 ) 6 O tau( 6) = ( -0.2500000 0.2500000 -0.7016625 ) 7 O tau( 7) = ( -0.2500000 -0.2500000 0.1954125 ) 8 O tau( 8) = ( 0.2500000 -0.7500000 0.1954125 ) 9 O tau( 9) = ( 0.2500000 -0.2500000 -0.1954125 ) 10 O tau( 10) = ( -0.2500000 -0.2500000 -0.3108375 ) 11 O tau( 11) = ( -0.2500000 0.2500000 -0.1954125 ) 12 O tau( 12) = ( 0.2500000 -0.7500000 -0.3108375 ) number of k points= 12 cart. coord. in units 2pi/a_0 k( 1) = ( 0.1250000 0.1250000 0.1234568), wk = 0.1250000 k( 2) = ( 0.1250000 0.1250000 0.3703704), wk = 0.1250000 k( 3) = ( 0.1250000 0.3750000 0.1234568), wk = 0.2500000 k( 4) = ( 0.1250000 0.3750000 0.3703704), wk = 0.2500000 k( 5) = ( 0.3750000 0.3750000 0.1234568), wk = 0.1250000 k( 6) = ( 0.3750000 0.3750000 0.3703704), wk = 0.1250000 k( 7) = ( 0.1250000 0.1250000 0.1234568), wk = 0.1250000 k( 8) = ( 0.1250000 0.1250000 0.3703704), wk = 0.1250000 k( 9) = ( 0.1250000 0.3750000 0.1234568), wk = 0.2500000 k( 10) = ( 0.1250000 0.3750000 0.3703704), wk = 0.2500000 k( 11) = ( 0.3750000 0.3750000 0.1234568), wk = 0.1250000 k( 12) = ( 0.3750000 0.3750000 0.3703704), wk = 0.1250000 G cutoff = 939.0066 ( 122147 G-vectors) FFT grid: ( 64, 64, 64) G cutoff = 328.6523 ( 25245 G-vectors) smooth grid: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 398, 48) NL pseudopotentials 0.83 Mb ( 398, 136) Each V/rho on FFT grid 1.00 Mb ( 32768, 2) Each G-vector array 0.12 Mb ( 15270) G-vector shells 0.04 Mb ( 4976) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 398, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.10 Mb ( 136, 48) Arrays for rho mixing 4.00 Mb ( 32768, 8) writing wfc files to a dedicated directory Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.094008 Check: negative starting charge=(component2): -0.094008 starting charge 91.99291, renormalised to 92.00000 negative rho (up, down): 0.940E-01 0.940E-01 Starting wfc are 77 atomic wfcs total cpu time spent up to now is 5.75 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.960E-01 0.982E-01 total cpu time spent up to now is 11.13 secs . . . . iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 3.4 negative rho (up, down): 0.101E+00 0.101E+00 total cpu time spent up to now is 1257.83 secs total energy = -609.78534164 Ry Harris-Foulkes estimate = -609.78534164 Ry estimated scf accuracy < 7.4E-09 Ry total magnetization = 4.00 Bohr mag/cell absolute magnetization = 4.06 Bohr mag/cell iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-12, avg # of iterations = 2.5 negative rho (up, down): 0.101E+00 0.101E+00 total cpu time spent up to now is 1263.72 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1250 0.1250 0.1235 ( 3142 PWs) bands (ev): -37.6805 -37.5016 -37.4749 -16.0384 -15.9882 -15.9565 -15.7139 -15.6903 -15.5788 -15.5758 -15.5094 -15.4701 -7.5905 -6.5986 -6.4984 -6.4732 -5.9323 -5.8171 -5.7124 -5.6308 4.7732 4.7869 4.8350 5.0766 5.0861 5.3926 6.1670 6.4353 6.4808 6.9166 7.0756 7.1906 7.3007 7.4075 7.4188 7.6382 7.6403 8.4672 8.7435 8.9090 8.9979 9.3468 9.3725 9.7061 9.8206 10.0156 10.3853 10.4961 k = 0.1250 0.1250 0.3704 ( 3161 PWs) bands (ev): -37.6791 -37.5030 -37.4749 -15.9948 -15.9179 -15.8422 -15.7946 -15.7654 -15.6678 -15.5692 -15.5168 -15.4812 -7.2329 -6.7325 -6.5475 -6.4731 -6.0953 -5.8993 -5.7079 -5.5992 4.9167 5.0765 5.1112 5.1616 5.3169 5.6111 5.9038 6.1902 6.4763 6.6483 7.0030 7.2350 7.2563 7.4998 7.6173 7.8555 7.8830 8.5375 8.5815 8.6496 8.9227 8.9867 9.3232 9.3897 9.7962 9.8596 10.1647 10.2239 k = 0.1250 0.3750 0.1235 ( 3157 PWs) bands (ev): -37.6798 -37.4942 -37.4831 -15.9966 -15.9126 -15.8837 -15.7538 -15.7032 -15.6634 -15.5971 -15.5405 -15.5051 -7.2057 -6.7377 -6.5811 -6.4657 -5.9638 -5.8708 -5.7908 -5.6508 4.7982 5.0037 5.1554 5.2550 5.2978 5.5797 5.7091 6.0469 6.4304 6.6630 6.9933 7.0171 7.2722 7.5179 7.6767 7.8705 7.9220 8.4517 8.7900 8.9347 9.0103 9.2136 9.3636 9.4903 9.8122 10.0089 10.1448 10.2774 k = 0.1250 0.3750 0.3704 ( 3162 PWs) bands (ev): -37.6790 -37.4948 -37.4831 -16.0211 -15.9162 -15.8412 -15.8072 -15.6930 -15.6639 -15.5731 -15.5420 -15.5027 -7.0045 -6.7521 -6.6434 -6.5365 -6.0270 -5.9028 -5.8489 -5.6013 4.9583 5.0577 5.1507 5.3280 5.5166 5.8036 5.8728 6.0908 6.6778 6.8045 6.9516 7.0619 7.3343 7.4690 7.6822 7.7414 7.9256 8.3468 8.4456 8.5429 8.8223 9.1638 9.2440 9.4965 9.6278 9.7675 10.0383 10.2786 k = 0.3750 0.3750 0.1235 ( 3167 PWs) bands (ev): -37.6791 -37.4912 -37.4866 -16.0288 -15.9058 -15.8498 -15.8165 -15.7459 -15.6389 -15.5949 -15.5325 -15.4439 -7.0001 -6.8067 -6.6093 -6.5604 -5.9880 -5.9852 -5.7740 -5.5865 4.9357 5.1916 5.1939 5.3380 5.4799 5.5676 5.8588 5.9368 6.4040 6.6646 7.0911 7.0999 7.4755 7.5842 7.5866 7.6261 7.9872 8.4308 8.4609 8.7850 8.7949 9.3643 9.4014 9.5521 9.6032 9.8585 10.1573 10.2092 k = 0.3750 0.3750 0.3704 ( 3165 PWs) bands (ev): -37.6788 -37.4914 -37.4866 -16.1291 -15.9072 -15.9058 -15.8865 -15.6101 -15.5769 -15.5437 -15.5303 -15.4493 -6.9970 -6.8332 -6.6693 -6.6134 -6.0288 -6.0021 -5.8045 -5.4175 5.0260 5.1870 5.2254 5.5173 5.5878 5.9130 5.9977 6.1408 6.3477 6.5473 7.0393 7.1713 7.5075 7.5563 7.6997 7.8442 7.9191 8.0393 8.6252 8.7942 8.8776 9.0954 9.1893 9.3083 9.4301 9.7619 9.8885 10.0457 ------ SPIN DOWN ---------- k = 0.1250 0.1250 0.1235 ( 3142 PWs) bands (ev): -37.6478 -37.4875 -37.4610 -16.0123 -15.9607 -15.9280 -15.6829 -15.6621 -15.5601 -15.5544 -15.4864 -15.4527 -7.4664 -6.4053 -6.2956 -6.2693 -5.8748 -5.7537 -5.6921 -5.6067 4.9656 5.3413 5.3444 5.6681 5.7809 6.1493 6.5572 6.7289 6.7712 7.2785 7.4234 7.4733 7.8449 8.2051 8.2258 8.4840 8.4966 8.6849 8.9338 9.1392 9.2555 9.8094 9.9241 10.1017 11.6110 11.7834 12.6426 12.6756 k = 0.1250 0.1250 0.3704 ( 3161 PWs) bands (ev): -37.6463 -37.4890 -37.4609 -15.9709 -15.8932 -15.8172 -15.7570 -15.7338 -15.6432 -15.5494 -15.4974 -15.4652 -7.0929 -6.5613 -6.3598 -6.2708 -6.0173 -5.8398 -5.6863 -5.5716 5.1461 5.6676 5.7246 5.9048 5.9778 6.2874 6.6698 6.7137 6.8802 6.8913 7.4162 7.4336 7.6617 7.8158 8.1738 8.2483 8.4726 8.6625 8.8339 8.9082 9.2999 9.3636 9.9040 9.9445 11.6086 11.7593 12.5516 12.5736 k = 0.1250 0.3750 0.1235 ( 3157 PWs) bands (ev): -37.6470 -37.4801 -37.4691 -15.9694 -15.8825 -15.8528 -15.7244 -15.6852 -15.6406 -15.5779 -15.5157 -15.4852 -7.0672 -6.5550 -6.3918 -6.2633 -5.9106 -5.8188 -5.7479 -5.6229 5.0526 5.5359 5.7001 5.8961 6.0239 6.0940 6.4980 6.5906 6.7685 7.1326 7.2637 7.5090 7.7826 7.9505 8.1087 8.1976 8.5414 8.7356 9.0220 9.1662 9.3348 9.4525 9.9325 10.1218 11.7196 11.8144 12.4826 12.5417 k = 0.1250 0.3750 0.3704 ( 3162 PWs) bands (ev): -37.6461 -37.4808 -37.4692 -15.9942 -15.8826 -15.8041 -15.7907 -15.6739 -15.6403 -15.5519 -15.5190 -15.4812 -6.8479 -6.5707 -6.4745 -6.3422 -5.9565 -5.8731 -5.7908 -5.5735 5.4468 5.6007 5.9083 6.0641 6.1850 6.2819 6.5435 6.6797 6.9128 7.1227 7.1871 7.4024 7.7820 7.9333 7.9842 8.1091 8.5233 8.5901 8.7189 8.9016 9.0740 9.3227 9.7080 9.9054 11.7381 11.8504 12.4237 12.5982 k = 0.3750 0.3750 0.1235 ( 3167 PWs) bands (ev): -37.6462 -37.4772 -37.4727 -16.0053 -15.8891 -15.8115 -15.7808 -15.7165 -15.6179 -15.5694 -15.5183 -15.4256 -6.8433 -6.6314 -6.4530 -6.3674 -5.9209 -5.9083 -5.7386 -5.5590 5.3801 5.6231 5.6307 5.9484 6.2252 6.3087 6.6041 6.7139 6.7162 7.0703 7.4368 7.5466 7.6840 7.7670 8.1102 8.1318 8.4944 8.5820 8.9349 8.9784 9.2125 9.5398 9.6746 9.9186 11.7566 11.8567 12.3567 12.5603 k = 0.3750 0.3750 0.3704 ( 3165 PWs) bands (ev): -37.6460 -37.4774 -37.4726 -16.1037 -15.8788 -15.8698 -15.8654 -15.5820 -15.5558 -15.5164 -15.5133 -15.4315 -6.8170 -6.6751 -6.5105 -6.4539 -5.9484 -5.9387 -5.7482 -5.3872 5.7477 5.9221 5.9413 6.2774 6.3418 6.3693 6.4031 6.5510 6.8620 6.8789 7.2392 7.3076 7.7994 7.8068 8.0008 8.2823 8.4901 8.5942 8.8111 8.9690 9.0455 9.2288 9.4576 9.8604 11.6683 11.7473 12.3506 12.4246 ! total energy = -609.78534164 Ry Harris-Foulkes estimate = -609.78534164 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -96.94810446 Ry hartree contribution = 108.71014635 Ry xc contribution = -136.14362761 Ry ewald contribution = -485.40375592 Ry total magnetization = 4.00 Bohr mag/cell absolute magnetization = 4.06 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.101E+00 0.101E+00 atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00035299 -0.00035299 -0.00098610 atom 6 type 3 force = -0.00035299 0.00035299 -0.00098610 atom 7 type 3 force = -0.00082545 -0.00082545 -0.00027790 atom 8 type 3 force = 0.00082545 0.00082545 -0.00027790 atom 9 type 3 force = 0.00082545 -0.00082545 0.00027790 atom 10 type 3 force = -0.00035299 -0.00035299 0.00098610 atom 11 type 3 force = -0.00082545 0.00082545 0.00027790 atom 12 type 3 force = 0.00035299 0.00035299 0.00098610 Total force = 0.003263 Total SCF correction = 0.000045 entering subroutine stress ... negative rho (up, down): 0.101E+00 0.101E+00 total stress (Ry/bohr**3) (kbar) P= 0.33 0.00000545 0.00000000 0.00000000 0.80 0.00 0.00 0.00000000 0.00000545 0.00000000 0.00 0.80 0.00 0.00000000 0.00000000 -0.00000424 0.00 0.00 -0.62 bfgs converged in 15 scf cycles and 14 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -609.7853416411 Ry Begin final coordinates ATOMIC_POSITIONS (crystal) Fe 0.000000000 0.000000000 0.000000000 Zr 0.000000000 -0.500000000 -0.500000000 Zr 0.500000000 -0.500000000 0.000000000 Zr -0.500000000 0.000000000 -0.500000000 O 0.290426289 -0.290426289 -0.684696307 O -0.290426289 0.290426289 -0.684696307 O -0.221374023 -0.221374023 0.178661475 O 0.221374023 -0.778625977 0.178661475 O 0.221374023 -0.221374023 -0.178661475 O -0.290426289 -0.290426289 -0.315303693 O -0.221374023 0.221374023 -0.178661475 O 0.290426289 -0.709573711 -0.315303693 End final coordinates Writing output data file Zr0.75_O2_Fe0.25.save init_run : 5.21s CPU 5.56s WALL ( 1 calls) electrons : 1022.75s CPU 1050.46s WALL ( 15 calls) update_pot : 26.35s CPU 30.77s WALL ( 14 calls) forces : 51.88s CPU 52.65s WALL ( 15 calls) stress : 117.40s CPU 123.90s WALL ( 15 calls) Called by init_run: wfcinit : 1.72s CPU 1.91s WALL ( 1 calls) potinit : 0.72s CPU 0.74s WALL ( 1 calls) Called by electrons: c_bands : 722.25s CPU 741.54s WALL ( 152 calls) sum_band : 181.33s CPU 185.66s WALL ( 152 calls) v_of_rho : 31.26s CPU 31.94s WALL ( 163 calls) newd : 83.20s CPU 83.98s WALL ( 163 calls) mix_rho : 3.99s CPU 4.23s WALL ( 152 calls) Called by c_bands: init_us_2 : 9.15s CPU 9.24s WALL ( 4020 calls) cegterg : 707.28s CPU 721.84s WALL ( 1824 calls) Called by *egterg: h_psi : 380.79s CPU 390.86s WALL ( 8430 calls) s_psi : 37.12s CPU 37.16s WALL ( 8430 calls) g_psi : 4.71s CPU 4.71s WALL ( 6594 calls) cdiaghg : 136.38s CPU 138.39s WALL ( 8202 calls) Called by h_psi: add_vuspsi : 41.20s CPU 41.23s WALL ( 8430 calls) General routines calbec : 64.34s CPU 65.39s WALL ( 10614 calls) fft : 25.22s CPU 30.47s WALL ( 5595 calls) ffts : 0.59s CPU 0.61s WALL ( 630 calls) fftw : 296.59s CPU 306.69s WALL ( 597186 calls) interpolate : 3.83s CPU 3.90s WALL ( 630 calls) davcio : 0.23s CPU 7.09s WALL ( 5856 calls) Parallel routines fft_scatter : 91.93s CPU 106.69s WALL ( 603411 calls) PWSCF : 20m34.74s CPU 21m16.23s WALL This run was terminated on: 15:30: 6 22Mar2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=