Program PWSCF v.5.0.2 (svn rev. 9392) starts on 14Mar2014 at 13:29:37 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 1 processors 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... Reading input from standard input file Ba.pbe-mt_fhi.UPF: wavefunction(s) 6p 5d 4f renormalized file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Atomic positions and unit cell read from directory: /Users/zarahbaiyee/QE_Output/BaFeO_spin2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1933 1101 325 63989 27609 4385 bravais-lattice index = 0 lattice parameter (alat) = 7.6000 a.u. unit-cell volume = 438.9760 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 420.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 7.600000 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) = ( 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 Ba read from file: /Users/zarahbaiyee/espresso-5.0.2/pseudo/Ba.pbe-mt_fhi.UPF MD5 check sum: aa5aa094843d8d4eed7a4551e6272fc7 Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 553 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 2 for Fe read from file: /Users/zarahbaiyee/espresso-5.0.2/pseudo/Fe.pbe-nd-rrkjus.UPF MD5 check sum: 3fc4790df06207631bd4537f80d380ee 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: /Users/zarahbaiyee/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1095 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 Ba 2.00 137.32000 Ba( 1.00) Fe 8.00 55.84000 Fe( 1.00) O 6.00 15.99000 O( 1.00) Starting magnetic structure atomic species magnetization Ba 0.000 Fe 0.200 O 0.000 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Fe tau( 2) = ( 0.5000000 0.5000000 0.5000000 ) 3 O tau( 3) = ( 0.5000000 0.5000000 0.0000000 ) 4 O tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 O tau( 5) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 70 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 6) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 7) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 8) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 9) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 10) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 11) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 12) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 14) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 15) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 16) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 17) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 18) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 19) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 20) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 21) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 22) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 23) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 24) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 25) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 26) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 27) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 28) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 29) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 30) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 31) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 32) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 33) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 34) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 35) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 k( 36) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717 k( 37) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0082305 k( 38) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0082305 k( 39) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 40) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0082305 k( 41) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609 k( 42) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0329218 k( 43) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0329218 k( 44) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0329218 k( 45) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609 k( 46) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0329218 k( 47) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0329218 k( 48) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609 k( 49) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0329218 k( 50) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609 k( 51) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0109739 k( 52) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0329218 k( 53) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0329218 k( 54) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0329218 k( 55) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218 k( 56) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0658436 k( 57) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0658436 k( 58) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218 k( 59) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0658436 k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0329218 k( 61) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0109739 k( 62) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0329218 k( 63) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0329218 k( 64) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218 k( 65) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0658436 k( 66) = ( 0.2222222 0.4444444 0.4444444), wk = 0.0329218 k( 67) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0109739 k( 68) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0329218 k( 69) = ( 0.3333333 0.4444444 0.4444444), wk = 0.0329218 k( 70) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0109739 Dense grid: 63989 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 27609 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 3483, 18) NL pseudopotentials 3.03 Mb ( 3483, 57) Each V/rho on FFT grid 3.81 Mb ( 125000, 2) Each G-vector array 0.49 Mb ( 63989) G-vector shells 0.00 Mb ( 515) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 57, 18) The potential is recalculated from file : /Users/zarahbaiyee/QE_Output/BaFeO_spin2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 2.1 secs Band Structure Calculation CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.57E-10, avg # of iterations = 47.1 total cpu time spent up to now is 328.9 secs End of band structure calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -12.4845 -11.2986 -11.2986 1.4671 1.4671 1.4671 1.6143 1.6143 1.6143 2.5189 2.5189 3.7898 3.7899 3.7899 4.5149 4.5149 4.5149 10.1239 k = 0.0000 0.0000 0.1111 band energies (ev): -12.4208 -11.2956 -11.2936 1.1089 1.3621 1.3621 1.4691 1.6516 1.6516 2.5191 2.8542 3.6876 3.8075 3.8075 4.4960 4.4960 4.5167 10.3362 k = 0.0000 0.0000 0.2222 band energies (ev): -12.2469 -11.3012 -11.2810 0.3674 1.1977 1.1977 1.4743 1.6384 1.6384 2.5198 3.0519 3.4480 3.8558 3.8558 4.4602 4.4602 4.6544 10.9091 k = 0.0000 0.0000 0.3333 band energies (ev): -12.0105 -11.3469 -11.2666 -0.2253 1.0603 1.0603 1.4802 1.5662 1.5662 2.5207 2.9491 3.2020 3.9132 3.9132 4.4380 4.4380 4.9150 11.5153 k = 0.0000 0.0000 0.4444 band energies (ev): -11.7926 -11.4405 -11.2571 -0.5484 0.9842 0.9842 1.4841 1.5034 1.5034 2.5217 2.8260 3.0533 3.9501 3.9501 4.4331 4.4331 5.0891 11.9720 k = 0.0000 0.1111 0.1111 band energies (ev): -12.3606 -11.2926 -11.2901 1.0572 1.1011 1.3370 1.3699 1.3849 1.7167 2.6921 3.0342 3.6549 3.7968 3.8227 4.2435 4.4729 4.7804 10.5178 k = 0.0000 0.1111 0.2222 band energies (ev): -12.1963 -11.2971 -11.2812 0.3602 0.9977 1.1773 1.2505 1.3240 1.7649 2.7181 3.2301 3.4966 3.8528 3.8654 4.1593 4.4261 5.0434 11.0000 k = 0.0000 0.1111 0.3333 band energies (ev): -11.9745 -11.3363 -11.2728 -0.2299 0.8904 1.0364 1.1486 1.2744 1.7669 2.7074 3.1144 3.2996 3.9038 3.9195 4.2989 4.3907 5.2820 11.6094 k = 0.0000 0.1111 0.4444 band energies (ev): -11.7747 -11.4173 -11.2674 -0.5532 0.8170 0.9587 1.0935 1.2345 1.7579 2.7175 2.9665 3.1702 3.9292 3.9562 4.3765 4.4119 5.4250 12.0656 k = 0.0000 0.2222 0.2222 band energies (ev): -12.0604 -11.3071 -11.2696 0.3287 0.3653 0.9261 1.1110 1.1414 1.8944 2.8007 3.5199 3.5600 3.8892 3.8945 3.9637 4.3517 5.5258 11.3481 k = 0.0000 0.2222 0.3333 band energies (ev): -11.8836 -11.3306 -11.2671 -0.2396 0.3406 0.6701 0.9731 1.0599 1.9661 2.8695 3.4518 3.4991 3.8606 3.9370 4.2342 4.2831 5.9089 11.8582 k = 0.0000 0.2222 0.4444 band energies (ev): -11.7406 -11.3620 -11.2773 -0.5654 0.3602 0.4980 0.8924 1.0109 1.9938 2.9960 3.2574 3.4225 3.8922 3.9715 4.2439 4.4249 6.1117 12.3142 k = 0.0000 0.3333 0.3333 band energies (ev): -11.7845 -11.3315 -11.2480 -0.2763 -0.2161 0.3612 0.8923 0.9053 2.1034 3.0557 3.5791 3.6451 3.7950 3.9625 4.1770 4.3811 6.4503 12.2356 k = 0.0000 0.3333 0.4444 band energies (ev): -11.7282 -11.3031 -11.2556 -0.5869 -0.2369 0.1840 0.8138 0.8474 2.1709 3.2755 3.5085 3.6041 3.8394 3.9887 4.1099 4.5402 6.7484 12.6497 k = 0.0000 0.4444 0.4444 band energies (ev): -11.7362 -11.2534 -11.2349 -0.6715 -0.5029 0.0087 0.7603 0.7618 2.2656 3.5126 3.5928 3.6991 3.7681 4.0013 4.0296 4.6674 7.1138 12.8219 k = 0.1111 0.1111 0.1111 band energies (ev): -12.3036 -11.2889 -11.2889 1.0439 1.0439 1.0579 1.3102 1.3102 1.5704 3.0415 3.0415 3.6887 3.6887 3.8946 3.9998 4.7596 4.7596 10.7220 k = 0.1111 0.1111 0.2222 band energies (ev): -12.1486 -11.2907 -11.2859 0.3533 0.9345 1.0044 1.1805 1.1986 1.5700 3.0113 3.2967 3.5565 3.7411 3.9151 3.9821 4.7036 5.1252 11.1511 k = 0.1111 0.1111 0.3333 band energies (ev): -11.9401 -11.3260 -11.2826 -0.2336 0.8094 0.9404 1.0715 1.0992 1.5796 2.9446 3.1895 3.3978 3.7410 4.1319 4.1419 4.6184 5.4281 11.7196 k = 0.1111 0.1111 0.4444 band energies (ev): -11.7552 -11.3985 -11.2805 -0.5571 0.7358 0.8836 1.0233 1.0359 1.5842 2.9053 3.0840 3.2747 3.7279 4.2844 4.3240 4.5018 5.5947 12.1691 k = 0.1111 0.2222 0.2222 band energies (ev): -12.0202 -11.3029 -11.2779 0.3277 0.3518 0.8441 0.9895 1.0766 1.5292 3.1185 3.5958 3.6236 3.7114 3.7640 4.0748 4.7951 5.5124 11.4982 k = 0.1111 0.2222 0.3333 band energies (ev): -11.8527 -11.3258 -11.2821 -0.2406 0.3360 0.6452 0.8785 0.9701 1.5334 3.1278 3.4688 3.6052 3.7639 3.9924 4.2565 4.7356 5.9165 11.9778 k = 0.1111 0.2222 0.4444 band energies (ev): -11.7162 -11.3559 -11.2972 -0.5669 0.3621 0.4911 0.8201 0.9087 1.5386 3.1940 3.3497 3.5123 3.7555 4.1813 4.4412 4.6377 6.1361 12.4288 k = 0.1111 0.3333 0.3333 band energies (ev): -11.7553 -11.3375 -11.2668 -0.2705 -0.2158 0.3769 0.8091 0.8591 1.5409 3.2861 3.6130 3.7479 3.8659 3.9547 4.4044 4.6941 6.4446 12.3300 k = 0.1111 0.3333 0.4444 band energies (ev): -11.6985 -11.3167 -11.2783 -0.5847 -0.2319 0.2239 0.7640 0.7961 1.5483 3.4720 3.5959 3.7044 3.8782 4.0951 4.5509 4.6130 6.7474 12.7290 k = 0.1111 0.4444 0.4444 band energies (ev): -11.7047 -11.2774 -11.2605 -0.6665 -0.5021 0.0770 0.7255 0.7314 1.5563 3.6291 3.7338 3.7998 4.0153 4.0421 4.5121 4.6743 7.1136 12.6936 k = 0.2222 0.2222 0.2222 band energies (ev): -11.9124 -11.2989 -11.2989 0.3253 0.3253 0.3267 0.9328 0.9328 1.1363 3.5200 3.5739 3.5739 3.8132 3.8132 4.1691 5.4721 5.4721 11.9441 k = 0.2222 0.2222 0.3333 band energies (ev): -11.7730 -11.3229 -11.3121 -0.2398 0.3231 0.3261 0.7474 0.7945 1.0424 3.5032 3.5125 3.8304 3.8404 3.9735 4.3331 5.4086 6.0154 12.2918 k = 0.2222 0.2222 0.4444 band energies (ev): -11.6610 -11.3421 -11.3386 -0.5701 0.3221 0.3808 0.5513 0.7149 1.0457 3.5267 3.5366 3.7348 3.8410 4.1681 4.4966 5.3477 6.2993 12.7381 k = 0.2222 0.3333 0.3333 band energies (ev): -11.6810 -11.3527 -11.3143 -0.2499 -0.2149 0.3132 0.5805 0.7548 0.8476 3.6101 3.7354 3.9279 4.0246 4.0330 4.4429 5.6175 6.4269 12.5455 k = 0.2222 0.3333 0.4444 band energies (ev): -11.6235 -11.3564 -11.3287 -0.5794 -0.2178 0.3042 0.4880 0.6740 0.8286 3.7213 3.8237 3.9411 3.9919 4.1971 4.5782 5.6086 6.7507 12.6876 k = 0.2222 0.4444 0.4444 band energies (ev): -11.6232 -11.3378 -11.3247 -0.6555 -0.5001 0.2387 0.5290 0.6593 0.6980 3.8203 3.9811 4.0242 4.1732 4.1829 4.6905 5.6188 7.1125 12.3678 k = 0.3333 0.3333 0.3333 band energies (ev): -11.5975 -11.3679 -11.3679 -0.2138 -0.2137 -0.2113 0.4924 0.6527 0.6527 3.7935 3.9875 3.9875 4.2250 4.2251 4.4995 6.3986 6.3986 12.5665 k = 0.3333 0.3333 0.4444 band energies (ev): -11.5474 -11.4026 -11.3725 -0.5797 -0.2129 -0.1748 0.4013 0.5932 0.6561 3.9179 4.0690 4.0960 4.2325 4.3837 4.6148 6.3734 6.8285 12.3891 k = 0.3333 0.4444 0.4444 band energies (ev): -11.5274 -11.4054 -11.3968 -0.6571 -0.4977 -0.1804 0.4071 0.5830 0.5843 4.0497 4.1694 4.1771 4.4479 4.4645 4.7062 6.5607 7.1096 12.0109 k = 0.4444 0.4444 0.4444 band energies (ev): -11.4686 -11.4433 -11.4433 -0.7387 -0.4961 -0.4961 0.4982 0.5386 0.5386 4.2125 4.2553 4.2553 4.6737 4.6738 4.7268 7.1063 7.1063 11.7625 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -12.2104 -10.9755 -10.9755 1.7709 1.7709 1.7710 4.1810 4.1810 4.1810 4.8017 4.8017 4.8017 5.1460 5.1460 5.1460 5.9215 5.9215 10.1963 k = 0.0000 0.0000 0.1111 band energies (ev): -12.1462 -10.9760 -10.9703 1.6036 1.7625 1.7625 3.9656 3.9656 4.0696 4.4530 4.6550 4.6550 5.1517 5.4633 5.4633 5.9219 6.2818 10.4208 k = 0.0000 0.0000 0.2222 band energies (ev): -11.9708 -10.9910 -10.9573 1.2176 1.7358 1.7358 3.5874 3.5874 3.8111 3.9016 4.4785 4.4785 5.1662 5.9185 5.9185 5.9229 6.8399 10.9895 k = 0.0000 0.0000 0.3333 band energies (ev): -11.7309 -11.0499 -10.9424 0.8299 1.6944 1.6944 3.2901 3.2901 3.4481 3.5490 4.3195 4.3195 5.1828 5.9238 6.2861 6.2861 7.2704 11.6551 k = 0.0000 0.0000 0.4444 band energies (ev): -11.5052 -11.1584 -10.9326 0.5998 1.6598 1.6598 3.1395 3.1395 3.1955 3.3920 4.2239 4.2239 5.1937 5.9243 6.4891 6.4891 7.4943 12.1342 k = 0.0000 0.1111 0.1111 band energies (ev): -12.0856 -10.9719 -10.9711 1.4925 1.7007 1.7593 3.6231 3.8122 4.1808 4.2407 4.4610 4.5556 5.4464 5.4702 5.5661 6.1009 6.4765 10.6074 k = 0.0000 0.1111 0.2222 band energies (ev): -11.9200 -10.9857 -10.9620 1.1456 1.6432 1.7464 3.1647 3.4871 3.8266 4.1140 4.2417 4.3944 5.4481 5.8898 5.9103 6.1665 7.0049 11.1115 k = 0.0000 0.1111 0.3333 band energies (ev): -11.6947 -11.0392 -10.9523 0.7759 1.5994 1.7213 2.7576 3.2077 3.5396 3.9735 4.0679 4.2110 5.4443 6.1198 6.2751 6.2894 7.4442 11.7470 k = 0.0000 0.1111 0.4444 band energies (ev): -11.4872 -11.1352 -10.9462 0.5529 1.5768 1.6969 2.5134 3.0634 3.4041 3.9011 3.9653 4.0708 5.4443 6.1453 6.4702 6.4769 7.6733 12.2245 k = 0.0000 0.2222 0.2222 band energies (ev): -11.7827 -10.9914 -10.9640 0.9157 1.4850 1.7722 2.6309 3.2443 3.6605 3.9150 4.1364 4.5182 5.8524 5.9255 6.0102 6.3476 7.4702 11.4680 k = 0.0000 0.2222 0.3333 band energies (ev): -11.6021 -11.0270 -10.9632 0.6133 1.3876 1.7969 2.1817 3.0048 3.5829 3.6593 4.0575 4.5449 5.8698 6.2431 6.2522 6.4122 7.9291 11.9900 k = 0.0000 0.2222 0.4444 band energies (ev): -11.4512 -11.0787 -10.9680 0.4119 1.3542 1.8073 1.9216 2.8760 3.5105 3.6172 3.9430 4.5109 5.8638 6.4017 6.4504 6.4543 8.1801 12.4640 k = 0.0000 0.3333 0.3333 band energies (ev): -11.4973 -11.0313 -10.9568 0.3760 1.2148 1.7295 1.9015 2.7907 3.2996 3.6757 4.0878 4.8205 6.2029 6.2527 6.3517 6.5013 8.4494 12.3593 k = 0.0000 0.3333 0.4444 band energies (ev): -11.4329 -11.0175 -10.9651 0.1964 1.1403 1.4818 1.9861 2.6717 3.0668 3.8422 4.0250 4.9151 6.2158 6.4266 6.4752 6.5289 8.7527 12.7791 k = 0.0000 0.4444 0.4444 band energies (ev): -11.4363 -10.9711 -10.9531 0.0234 1.0388 1.2481 2.2019 2.5453 2.7095 4.0221 4.0913 5.0916 6.4097 6.4169 6.5463 6.5633 9.1030 12.8712 k = 0.1111 0.1111 0.1111 band energies (ev): -12.0283 -10.9707 -10.9707 1.3887 1.6967 1.6967 3.5363 3.5363 3.8893 4.2894 4.4827 4.4827 5.5232 5.5976 5.5976 6.4763 6.4763 10.8099 k = 0.1111 0.1111 0.2222 band energies (ev): -11.8721 -10.9817 -10.9675 1.0747 1.6223 1.6835 3.1465 3.1559 3.6069 4.2460 4.3192 4.3209 5.5775 5.9009 5.9147 6.4767 7.0806 11.2657 k = 0.1111 0.1111 0.3333 band energies (ev): -11.6604 -11.0300 -10.9641 0.7247 1.5795 1.6619 2.6758 2.8765 3.5487 4.0723 4.1061 4.1738 5.5909 6.2360 6.2408 6.4813 7.5515 11.8543 k = 0.1111 0.1111 0.4444 band energies (ev): -11.4683 -11.1166 -10.9619 0.5091 1.5729 1.6433 2.3831 2.7373 3.6011 3.9113 3.9470 4.0822 5.5965 6.4060 6.4431 6.5053 7.7942 12.3237 k = 0.1111 0.2222 0.2222 band energies (ev): -11.7427 -10.9899 -10.9724 0.8569 1.4863 1.6738 2.6554 3.0588 3.2275 4.1383 4.2918 4.4906 5.8629 5.9696 6.0392 6.7457 7.4661 11.6130 k = 0.1111 0.2222 0.3333 band energies (ev): -11.5720 -11.0234 -10.9793 0.5700 1.3900 1.6836 2.2200 2.8008 3.1756 3.9895 4.1983 4.5318 5.9234 6.2483 6.2815 6.7913 7.9426 12.1036 k = 0.1111 0.2222 0.4444 band energies (ev): -11.4286 -11.0728 -10.9892 0.3743 1.3638 1.7030 1.9434 2.6530 3.1990 3.9479 4.0607 4.5057 5.9339 6.4334 6.4817 6.7823 8.2083 12.5714 k = 0.1111 0.3333 0.3333 band energies (ev): -11.4700 -11.0383 -10.9759 0.3400 1.2168 1.6934 1.8792 2.6959 2.9378 3.9405 4.2279 4.8124 6.2176 6.2926 6.3832 6.9009 8.4459 12.4454 k = 0.1111 0.3333 0.4444 band energies (ev): -11.4057 -11.0304 -10.9892 0.1618 1.1434 1.5575 1.8563 2.5753 2.8431 4.0277 4.1599 4.9130 6.2566 6.4527 6.5058 6.9190 8.7528 12.8404 k = 0.1111 0.4444 0.4444 band energies (ev): -11.4073 -10.9954 -10.9791 -0.0122 1.0402 1.3654 2.0082 2.5006 2.5779 4.1567 4.2169 5.0959 6.4478 6.4598 6.5737 6.9468 9.1025 12.7466 k = 0.2222 0.2222 0.2222 band energies (ev): -11.6350 -10.9938 -10.9938 0.6815 1.4893 1.4893 2.5767 2.7642 2.7642 4.3192 4.3193 4.5741 6.0108 6.1181 6.1181 7.4527 7.4527 12.0459 k = 0.2222 0.2222 0.3333 band energies (ev): -11.4936 -11.0187 -11.0183 0.4347 1.3647 1.4920 2.1633 2.5463 2.7757 4.2276 4.3990 4.6170 6.1181 6.3021 6.3493 7.4294 8.0452 12.4029 k = 0.2222 0.2222 0.4444 band energies (ev): -11.3766 -11.0606 -11.0343 0.2504 1.3453 1.4933 1.8978 2.4385 2.8229 4.1742 4.4066 4.5833 6.1517 6.4623 6.5291 7.4055 8.3600 12.8609 k = 0.2222 0.3333 0.3333 band energies (ev): -11.4001 -11.0567 -11.0241 0.2187 1.2220 1.4665 1.9336 2.5205 2.5361 4.3006 4.4806 4.8252 6.3358 6.4003 6.4567 7.6873 8.4344 12.6426 k = 0.2222 0.3333 0.4444 band energies (ev): -11.3372 -11.0664 -11.0451 0.0407 1.1500 1.4979 1.7609 2.4052 2.5627 4.3465 4.4923 4.9212 6.4007 6.5281 6.5794 7.7123 8.7590 12.7747 k = 0.2222 0.4444 0.4444 band energies (ev): -11.3323 -11.0566 -11.0441 -0.1371 1.0438 1.5500 1.6637 2.4054 2.4187 4.4807 4.5263 5.1088 6.5604 6.5708 6.6451 7.7686 9.1006 12.4394 k = 0.3333 0.3333 0.3333 band energies (ev): -11.3193 -11.0786 -11.0786 0.0087 1.2282 1.2282 1.9749 2.3790 2.3790 4.6147 4.6147 4.9174 6.4897 6.5472 6.5472 8.4156 8.4156 12.6789 k = 0.3333 0.3333 0.4444 band energies (ev): -11.2669 -11.1139 -11.0921 -0.1711 1.1316 1.2325 1.9321 2.3056 2.3976 4.6532 4.7892 4.9914 6.5767 6.6310 6.6657 8.3985 8.8336 12.4994 k = 0.3333 0.4444 0.4444 band energies (ev): -11.2446 -11.1252 -11.1172 -0.3515 1.0480 1.1990 1.9889 2.3117 2.3167 4.8491 4.8763 5.1274 6.6963 6.7047 6.7359 8.5842 9.0969 12.0985 k = 0.4444 0.4444 0.4444 band energies (ev): -11.1909 -11.1643 -11.1643 -0.5316 1.0507 1.0507 2.1871 2.2660 2.2660 5.0971 5.0972 5.1544 6.7925 6.8003 6.8003 9.0928 9.0928 11.8500 the Fermi energy is 5.3494 ev Writing output data file BaFeO_spin2.save init_run : 1.82s CPU 1.86s WALL ( 1 calls) electrons : 345.37s CPU 326.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.56s CPU 0.57s WALL ( 1 calls) Called by electrons: c_bands : 345.37s CPU 326.74s WALL ( 1 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 1 calls) newd : 0.29s CPU 0.31s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 70 calls) ccgdiagg : 317.20s CPU 300.89s WALL ( 353 calls) wfcrot : 27.36s CPU 24.97s WALL ( 353 calls) Called by *cgdiagg: h_psi : 242.77s CPU 243.92s WALL ( 53165 calls) s_psi : 57.99s CPU 38.27s WALL ( 105977 calls) cdiaghg : 0.10s CPU 0.10s WALL ( 353 calls) Called by h_psi: add_vuspsi : 36.64s CPU 22.09s WALL ( 53165 calls) General routines calbec : 48.92s CPU 48.57s WALL ( 105977 calls) fft : 0.08s CPU 0.08s WALL ( 23 calls) ffts : 0.00s CPU 0.00s WALL ( 2 calls) fftw : 159.81s CPU 175.85s WALL ( 120572 calls) interpolate : 0.01s CPU 0.01s WALL ( 2 calls) davcio : 0.00s CPU 0.01s WALL ( 70 calls) Parallel routines fft_scatter : 8.19s CPU 8.25s WALL ( 120597 calls) PAW routines PAW_pot : 0.31s CPU 0.32s WALL ( 1 calls) PWSCF : 5m47.58s CPU 5m29.01s WALL This run was terminated on: 13:35: 6 14Mar2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=