Program PWSCF v.6.1 (svn rev. 13369) starts on 17Oct2017 at 9:58: 6 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 Parallel version (MPI), running on 20 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 10 Reading input from BaTiO3.in 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 Message from routine iosys: BEWARE: force calculation with tetrahedra (not recommanded) Message from routine iosys: BEWARE: stress calculation with tetrahedra (not recommanded) ============================================================ | pseudopotential report for atomic species: 2 | | pseudo potential version 7 3 2 | ------------------------------------------------------------ | Titanium PBE exchange-corr | | z = 22. zv( 2) = 12. exfact = 5.00000 | | ifpcor = 0 atomic energy =-116.19288 Ry | | index orbital occupation energy | | 1 300 2.00 -4.60 | | 2 310 6.00 -2.86 | | 3 400 2.00 -0.33 | | 4 410 0.00 -0.11 | | 5 320 2.00 -0.31 | | rinner = 1.0000 1.0000 1.0000 1.0000 1.0000 | | new generation scheme: | | nbeta = 6 kkbeta = 585 rcloc = 1.8000 | | ibeta l epsilon rcut | | 1 0 -4.60 1.80 | | 2 0 -0.33 1.80 | | 3 1 -2.86 1.80 | | 4 1 1.00 1.80 | | 5 2 -0.11 1.80 | | 6 2 0.30 1.80 | ============================================================ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 217 108 32 7611 2694 438 Max 218 109 33 7612 2699 439 Sum 2177 1085 325 76117 26961 4385 bravais-lattice index = 0 lattice parameter (alat) = 7.5387 a.u. unit-cell volume = 428.4425 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 480.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.6000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 7.538718 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: ../pseudo/Ba.pbe-nsp-van.UPF MD5 check sum: a011de417d3466d8e94df216395bc359 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 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 Ti read from file: ../pseudo/Ti_pbe_new.van MD5 check sum: 77122f731a385179c26aa8d941c27742 Pseudo is Ultrasoft, Zval = 12.0 Generated by Vanderbilt code, v. 7.3.2 Using radial grid of 851 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 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for O read from file: ../pseudo/O.pbe-van_ak.UPF MD5 check sum: 78c19812648e8988a0fe644b0f25305e Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O ( 1.00) 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 Ti 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= 35 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0234375 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0234375 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0234375 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0117188 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0468750 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0937500 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0468750 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0937500 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0937500 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.1875000 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0937500 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0937500 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0937500 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0937500 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0234375 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0468750 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0234375 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 76117 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26961 G-vectors FFT dimensions: ( 40, 40, 40) Estimated max dynamical RAM per process > 8.38MB Estimated total allocated dynamical RAM > 167.56MB Initial potential from superposition of free atoms starting charge 39.98334, renormalised to 40.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 1.9 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 3.2 secs total energy = -302.93868448 Ry Harris-Foulkes estimate = -304.31085772 Ry estimated scf accuracy < 1.87483075 Ry iteration # 2 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 4.1 total cpu time spent up to now is 5.3 secs total energy = -300.56231690 Ry Harris-Foulkes estimate = -305.50500713 Ry estimated scf accuracy < 22.01772475 Ry iteration # 3 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 4.3 total cpu time spent up to now is 6.9 secs total energy = -303.92903377 Ry Harris-Foulkes estimate = -304.04902002 Ry estimated scf accuracy < 0.54737153 Ry iteration # 4 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 1.8 total cpu time spent up to now is 7.6 secs total energy = -303.84366727 Ry Harris-Foulkes estimate = -303.94699816 Ry estimated scf accuracy < 0.32742332 Ry iteration # 5 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 8.19E-04, avg # of iterations = 3.6 total cpu time spent up to now is 8.6 secs total energy = -303.87329185 Ry Harris-Foulkes estimate = -303.87990622 Ry estimated scf accuracy < 0.02511680 Ry iteration # 6 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 6.28E-05, avg # of iterations = 3.7 total cpu time spent up to now is 9.6 secs total energy = -303.87772856 Ry Harris-Foulkes estimate = -303.87799596 Ry estimated scf accuracy < 0.00295180 Ry iteration # 7 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 7.38E-06, avg # of iterations = 3.6 total cpu time spent up to now is 10.7 secs total energy = -303.87720451 Ry Harris-Foulkes estimate = -303.87858715 Ry estimated scf accuracy < 0.00291525 Ry iteration # 8 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 7.29E-06, avg # of iterations = 3.0 total cpu time spent up to now is 11.6 secs total energy = -303.87762308 Ry Harris-Foulkes estimate = -303.87765774 Ry estimated scf accuracy < 0.00006798 Ry iteration # 9 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 3.5 total cpu time spent up to now is 12.8 secs total energy = -303.87766179 Ry Harris-Foulkes estimate = -303.87766236 Ry estimated scf accuracy < 0.00000187 Ry iteration # 10 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.67E-09, avg # of iterations = 3.2 total cpu time spent up to now is 13.9 secs total energy = -303.87766147 Ry Harris-Foulkes estimate = -303.87766359 Ry estimated scf accuracy < 0.00000474 Ry iteration # 11 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 4.67E-09, avg # of iterations = 3.0 total cpu time spent up to now is 14.8 secs total energy = -303.87766201 Ry Harris-Foulkes estimate = -303.87766206 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 8.50E-10, avg # of iterations = 2.0 total cpu time spent up to now is 15.7 secs total energy = -303.87766197 Ry Harris-Foulkes estimate = -303.87766203 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 60.00 Ry beta=0.60 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 2.8 total cpu time spent up to now is 16.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -46.1717 -22.3922 -22.3922 -22.3922 -14.1421 -6.4755 -5.8132 -5.8132 0.6610 0.6610 0.6610 8.0974 8.0974 8.0974 9.1396 9.1396 9.1396 10.2712 10.2712 10.2712 12.2040 12.2040 12.2040 14.4084 k = 0.0000 0.0000 0.1250 ( 3351 PWs) bands (ev): -46.1715 -22.4002 -22.3918 -22.3918 -14.1236 -6.4843 -5.8100 -5.7994 0.6864 0.6864 0.7261 7.8367 8.0567 8.0567 8.9847 8.9847 9.0334 9.8764 10.1541 10.1541 12.2168 12.5152 12.5152 14.4090 k = 0.0000 0.0000 0.2500 ( 3367 PWs) bands (ev): -46.1712 -22.4196 -22.3911 -22.3911 -14.0781 -6.5547 -5.8023 -5.7075 0.7494 0.7494 0.8810 7.2172 7.9202 7.9202 8.7122 8.7122 8.7982 9.1771 9.9377 9.9377 12.2483 13.1532 13.1532 14.4102 k = 0.0000 0.0000 0.3750 ( 3358 PWs) bands (ev): -46.1708 -22.4388 -22.3903 -22.3903 -14.0317 -6.6665 -5.7946 -5.5602 0.8146 0.8146 1.0331 6.6160 7.7312 7.7312 8.5495 8.5495 8.5865 8.6575 9.7623 9.7623 12.2804 13.7162 13.7162 14.4114 k = 0.0000 0.0000-0.5000 ( 3394 PWs) bands (ev): -46.1706 -22.4467 -22.3900 -22.3900 -14.0121 -6.7189 -5.7915 -5.4888 0.8424 0.8424 1.0953 6.3732 7.6425 7.6425 8.4715 8.5035 8.5035 8.5044 9.6967 9.6967 12.2939 13.9385 13.9385 14.4118 k = 0.0000 0.1250 0.1250 ( 3359 PWs) bands (ev): -46.1714 -22.4001 -22.3997 -22.3915 -14.1060 -6.4783 -5.8031 -5.7967 0.6583 0.7127 0.8172 7.6750 7.9243 8.0272 8.6640 8.8383 9.1722 9.6099 10.0177 10.0265 12.4852 12.5652 12.7205 14.6219 k = 0.0000 0.1250 0.2500 ( 3372 PWs) bands (ev): -46.1710 -22.4192 -22.3990 -22.3908 -14.0629 -6.5142 -5.7924 -5.7254 0.6902 0.7777 0.9336 7.1428 7.7398 7.9155 8.2571 8.5733 9.0148 9.2327 9.7674 9.8447 12.5457 13.1639 13.2316 14.6941 k = 0.0000 0.1250 0.3750 ( 3364 PWs) bands (ev): -46.1706 -22.4383 -22.3982 -22.3900 -14.0188 -6.6005 -5.7807 -5.5920 0.7629 0.8452 1.0036 6.5804 7.6012 7.7380 7.8688 8.4217 8.7431 9.2115 9.5661 9.6103 12.5752 13.7219 13.7485 14.7040 k = 0.0000 0.1250-0.5000 ( 3372 PWs) bands (ev): -46.1705 -22.4462 -22.3979 -22.3897 -14.0003 -6.6445 -5.7758 -5.5245 0.8042 0.8739 1.0196 6.3467 7.5846 7.6503 7.6783 8.3829 8.6537 9.2788 9.4483 9.4908 12.5873 13.9428 13.9659 14.7037 k = 0.0000 0.2500 0.2500 ( 3353 PWs) bands (ev): -46.1706 -22.4185 -22.4177 -22.3901 -14.0256 -6.4485 -5.7772 -5.7214 0.6469 0.8479 0.9569 6.9031 7.3652 7.7031 7.8800 8.2896 8.9079 9.3041 9.4504 9.9173 13.1056 13.2453 13.5161 14.9821 k = 0.0000 0.2500 0.3750 ( 3364 PWs) bands (ev): -46.1703 -22.4371 -22.4171 -22.3893 -13.9876 -6.4409 -5.7559 -5.6554 0.6740 0.9049 0.9211 6.4972 7.1143 7.2779 7.7561 8.1275 8.9401 9.1949 9.3249 9.9157 13.1881 13.7366 13.9011 15.0703 k = 0.0000 0.2500-0.5000 ( 3370 PWs) bands (ev): -46.1701 -22.4450 -22.4167 -22.3891 -13.9716 -6.4541 -5.7440 -5.6116 0.7214 0.8462 0.9523 6.2898 6.9876 7.1881 7.6726 8.1007 9.0237 9.0985 9.2874 9.8830 13.1995 13.9537 14.0863 15.0877 k = 0.0000 0.3750 0.3750 ( 3375 PWs) bands (ev): -46.1699 -22.4362 -22.4358 -22.3887 -13.9558 -6.2909 -5.7487 -5.6839 0.6311 0.7735 1.0004 6.3345 6.7171 6.7617 7.7599 7.8698 8.8949 9.1796 9.4605 10.1553 13.7115 13.7774 14.1548 15.2137 k = 0.0000 0.3750-0.5000 ( 3354 PWs) bands (ev): -46.1697 -22.4437 -22.4355 -22.3884 -13.9424 -6.2386 -5.7297 -5.6995 0.6503 0.6862 1.0343 6.1890 6.5272 6.6735 7.7026 7.8288 8.7812 9.3832 9.4342 10.2179 13.7496 13.9650 14.2915 15.2449 k = 0.0000-0.5000-0.5000 ( 3348 PWs) bands (ev): -46.1696 -22.4432 -22.4432 -22.3881 -13.9302 -6.1345 -5.7362 -5.7362 0.6240 0.6240 1.0695 6.0816 6.3658 6.5174 7.7186 7.7186 8.6612 9.5296 9.5296 10.3155 13.9697 13.9697 14.4041 15.2786 k = 0.1250 0.1250 0.1250 ( 3356 PWs) bands (ev): -46.1712 -22.3999 -22.3993 -22.3993 -14.0892 -6.4611 -5.7967 -5.7967 0.6631 0.6631 0.9224 7.5104 7.8981 7.8981 8.5862 8.5862 9.2949 9.3138 9.9308 9.9308 12.6886 12.7610 12.7610 15.0755 k = 0.1250 0.1250 0.2500 ( 3376 PWs) bands (ev): -46.1709 -22.4188 -22.3989 -22.3986 -14.0482 -6.4691 -5.7811 -5.7399 0.6743 0.6820 1.0321 7.0551 7.6408 7.8085 8.2692 8.2996 8.9317 9.3008 9.7157 9.7666 12.7686 13.2497 13.2566 15.0716 k = 0.1250 0.1250 0.3750 ( 3363 PWs) bands (ev): -46.1705 -22.4378 -22.3980 -22.3978 -14.0064 -6.5331 -5.7654 -5.6159 0.6848 0.7937 1.0401 6.5475 7.4498 7.6936 7.8188 8.1546 8.9571 9.2110 9.5143 9.5221 12.8061 13.7567 13.7732 15.0630 k = 0.1250 0.1250-0.5000 ( 3374 PWs) bands (ev): -46.1703 -22.4457 -22.3977 -22.3974 -13.9888 -6.5697 -5.7589 -5.5507 0.6889 0.9387 0.9418 6.3249 7.4636 7.5621 7.6463 8.1103 9.0926 9.1666 9.3258 9.4324 12.8207 13.9736 13.9855 15.0565 k = 0.1250 0.2500 0.2500 ( 3347 PWs) bands (ev): -46.1705 -22.4182 -22.4174 -22.3979 -14.0124 -6.3905 -5.7630 -5.7300 0.6030 0.6556 1.0903 6.8189 7.3554 7.5793 7.9632 8.1910 8.5773 9.4589 9.4958 9.8461 13.2421 13.3450 13.5476 15.4641 k = 0.1250 0.2500 0.3750 ( 3357 PWs) bands (ev): -46.1701 -22.4367 -22.4168 -22.3972 -13.9759 -6.3699 -5.7366 -5.6614 0.5802 0.6861 1.0319 6.4755 7.0800 7.3110 7.7542 8.0601 8.6203 9.3171 9.4416 9.8697 13.3296 13.8025 13.9319 15.5387 k = 0.1250 0.2500-0.5000 ( 3370 PWs) bands (ev): -46.1700 -22.4445 -22.4164 -22.3969 -13.9606 -6.3781 -5.7235 -5.6156 0.5682 0.7530 0.9532 6.2786 7.0229 7.2039 7.6586 8.0340 8.6849 9.3085 9.3495 9.8532 13.3477 14.0107 14.1140 15.5459 k = 0.1250 0.3750 0.3750 ( 3365 PWs) bands (ev): -46.1697 -22.4358 -22.4354 -22.3964 -13.9450 -6.2153 -5.7269 -5.6726 0.5398 0.5898 0.9551 6.3357 6.7606 6.8597 7.7780 7.9098 8.4654 9.3351 9.5559 10.1324 13.8065 13.8634 14.1871 15.7001 k = 0.1250 0.3750-0.5000 ( 3356 PWs) bands (ev): -46.1696 -22.4433 -22.4351 -22.3961 -13.9320 -6.1609 -5.7054 -5.6828 0.5168 0.5808 0.9009 6.1868 6.6768 6.7392 7.7409 7.8890 8.3859 9.4979 9.4997 10.2066 13.8490 14.0433 14.3223 15.7255 k = 0.1250-0.5000-0.5000 ( 3364 PWs) bands (ev): -46.1694 -22.4428 -22.4428 -22.3958 -13.9201 -6.0551 -5.7112 -5.7112 0.5135 0.5135 0.8625 6.0794 6.5200 6.6525 7.8059 7.8059 8.2371 9.5983 9.5983 10.3146 14.0565 14.0565 14.4351 15.7524 k = 0.2500 0.2500 0.2500 ( 3377 PWs) bands (ev): -46.1701 -22.4175 -22.4165 -22.4165 -13.9802 -6.2691 -5.7282 -5.7282 0.4968 0.4968 1.0952 6.6684 7.3330 7.3330 7.8560 8.0638 8.0638 9.6816 9.6816 9.6905 13.6050 13.6298 13.6298 16.4117 k = 0.2500 0.2500 0.3750 ( 3360 PWs) bands (ev): -46.1697 -22.4357 -22.4162 -22.4157 -13.9476 -6.1962 -5.6926 -5.6714 0.3905 0.4821 0.9446 6.4437 7.0291 7.3154 7.4655 8.0116 8.1654 9.5264 9.7879 9.8011 13.6910 13.9894 14.0172 16.3866 k = 0.2500 0.2500-0.5000 ( 3342 PWs) bands (ev): -46.1696 -22.4434 -22.4158 -22.4153 -13.9339 -6.1843 -5.6775 -5.6273 0.3464 0.5384 0.8178 6.2525 7.1085 7.2059 7.3102 8.0033 8.2500 9.4631 9.7990 9.8222 13.7189 14.1645 14.1934 16.3714 k = 0.2500 0.3750 0.3750 ( 3367 PWs) bands (ev): -46.1694 -22.4348 -22.4345 -22.4151 -13.9188 -6.0272 -5.6727 -5.6454 0.2960 0.3260 0.7269 6.3330 6.7609 7.1566 7.4196 7.9807 8.0673 9.6540 9.7950 10.0905 14.0644 14.0873 14.2677 16.7004 k = 0.2500 0.3750-0.5000 ( 3358 PWs) bands (ev): -46.1692 -22.4423 -22.4342 -22.4148 -13.9067 -5.9657 -5.6464 -5.6420 0.2407 0.3373 0.5819 6.1698 6.6842 7.2188 7.3372 7.9864 8.0513 9.7021 9.8117 10.1859 14.1062 14.2470 14.4008 16.7116 k = 0.2500-0.5000-0.5000 ( 3348 PWs) bands (ev): -46.1691 -22.4419 -22.4419 -22.4144 -13.8954 -5.8564 -5.6490 -5.6490 0.2577 0.2577 0.4281 6.0579 6.5262 7.2802 7.3809 7.9604 7.9604 9.8290 9.8290 10.3125 14.2763 14.2763 14.5143 16.7181 k = 0.3750 0.3750 0.3750 ( 3346 PWs) bands (ev): -46.1690 -22.4339 -22.4336 -22.4336 -13.8922 -5.8326 -5.6163 -5.6163 0.1199 0.1199 0.4209 6.2275 6.7639 6.7639 7.5746 8.0240 8.0240 9.9866 9.9866 10.1200 14.3514 14.3514 14.3570 17.5345 k = 0.3750 0.3750-0.5000 ( 3364 PWs) bands (ev): -46.1689 -22.4414 -22.4334 -22.4332 -13.8811 -5.7527 -5.6008 -5.5922 0.0363 0.1064 0.2453 6.0773 6.6516 6.7656 7.6655 8.0359 8.0515 10.0014 10.1202 10.2018 14.3901 14.4809 14.4887 17.4254 k = 0.3750-0.5000-0.5000 ( 3340 PWs) bands (ev): -46.1687 -22.4409 -22.4409 -22.4329 -13.8704 -5.6464 -5.5836 -5.5836 0.0139 0.0139 0.0564 5.9634 6.5324 6.7225 7.8449 8.0454 8.0454 10.1508 10.1508 10.3104 14.5215 14.5215 14.5998 17.3168 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -46.1686 -22.4405 -22.4405 -22.4405 -13.8600 -5.5556 -5.5556 -5.5556 -0.0842 -0.0842 -0.0842 5.8619 6.5350 6.5350 8.0650 8.0650 8.0650 10.3096 10.3096 10.3096 14.6370 14.6370 14.6370 17.3386 the Fermi energy is 11.1443 ev ! total energy = -303.87766198 Ry Harris-Foulkes estimate = -303.87766199 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.56145653 Ry hartree contribution = 59.88030120 Ry xc contribution = -84.18124074 Ry ewald contribution = -208.01526591 Ry convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 3 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 3 force = 0.00000000 0.00000000 0.00000000 atom 5 type 3 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -0.17 -0.00000117 0.00000000 0.00000000 -0.17 0.00 0.00 0.00000000 -0.00000117 0.00000000 0.00 -0.17 0.00 0.00000000 0.00000000 -0.00000117 0.00 0.00 -0.17 BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 1.0E-06 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -303.8776619849 Ry Begin final coordinates new unit-cell volume = 428.44251 a.u.^3 ( 63.48863 Ang^3 ) density = 6.09912 g/cm^3 CELL_PARAMETERS (angstrom) 3.989317936 0.000000000 0.000000000 0.000000000 3.989317936 0.000000000 0.000000000 0.000000000 3.989317936 ATOMIC_POSITIONS (crystal) Ba 0.000000000 0.000000000 0.000000000 Ti 0.500000000 0.500000000 0.500000000 O 0.500000000 0.500000000 0.000000000 O 0.500000000 0.000000000 0.500000000 O 0.000000000 0.500000000 0.500000000 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 217 108 32 7611 2694 438 Max 218 109 33 7612 2699 439 Sum 2177 1085 325 76117 26961 4385 bravais-lattice index = 0 lattice parameter (alat) = 7.5387 a.u. unit-cell volume = 428.4425 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 480.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.6000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 7.538718 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: ../pseudo/Ba.pbe-nsp-van.UPF MD5 check sum: a011de417d3466d8e94df216395bc359 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 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 Ti read from file: ../pseudo/Ti_pbe_new.van MD5 check sum: 77122f731a385179c26aa8d941c27742 Pseudo is Ultrasoft, Zval = 12.0 Generated by Vanderbilt code, v. 7.3.2 Using radial grid of 851 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 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 3 for O read from file: ../pseudo/O.pbe-van_ak.UPF MD5 check sum: 78c19812648e8988a0fe644b0f25305e Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O ( 1.00) 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 Ti 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= 35 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0234375 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0234375 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0234375 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0117188 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0468750 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0937500 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0468750 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0937500 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0937500 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.1875000 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0937500 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0937500 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0937500 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0937500 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0234375 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0468750 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0234375 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 76117 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26961 G-vectors FFT dimensions: ( 40, 40, 40) Estimated max dynamical RAM per process > 8.38MB Estimated total allocated dynamical RAM > 167.56MB Initial potential from superposition of free atoms starting charge 39.98334, renormalised to 40.00000 Starting wfc are 38 randomized atomic wfcs Writing output data file BaTiO3.save