running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 4 types and 96 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.223992703115E+04 0.22399E+04 -0.19283E+05 3168 0.165E+03 DAV: 2 -0.381159344626E+03 -0.26211E+04 -0.25403E+04 4032 0.332E+02 DAV: 3 -0.557573586769E+03 -0.17641E+03 -0.17546E+03 3840 0.905E+01 DAV: 4 -0.559826489821E+03 -0.22529E+01 -0.22453E+01 4032 0.110E+01 DAV: 5 -0.559864153211E+03 -0.37663E-01 -0.37642E-01 3808 0.139E+00 0.918E+01 DAV: 6 -0.506023409343E+03 0.53841E+02 -0.18727E+02 3808 0.301E+01 0.404E+01 DAV: 7 -0.505904382313E+03 0.11903E+00 -0.11402E+01 3808 0.733E+00 0.189E+01 DAV: 8 -0.505705515079E+03 0.19887E+00 -0.81466E-01 3808 0.243E+00 0.281E+00 DAV: 9 -0.505719213356E+03 -0.13698E-01 -0.67744E-02 3840 0.654E-01 0.981E-01 DAV: 10 -0.505731273895E+03 -0.12061E-01 -0.13317E-02 3584 0.349E-01 0.282E-01 DAV: 11 -0.505733543136E+03 -0.22692E-02 -0.30849E-03 3840 0.190E-01 0.867E-02 DAV: 12 -0.505733836304E+03 -0.29317E-03 -0.48746E-04 3616 0.632E-02 0.515E-02 DAV: 13 -0.505733946387E+03 -0.11008E-03 -0.11120E-04 2624 0.322E-02 0.321E-02 DAV: 14 -0.505733964294E+03 -0.17906E-04 -0.50373E-05 2528 0.307E-02 1 F= -.51155251E+03 E0= -.51155251E+03 d E =-.511553E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.660E-02 g(S)= 0.153E-03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.675E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505731116941E+03 0.28294E-02 -0.10003E+00 3584 0.245E+00 0.658E-01 DAV: 2 -0.505732449280E+03 -0.13323E-02 -0.26136E-02 3904 0.378E-01 0.436E-01 DAV: 3 -0.505732126577E+03 0.32270E-03 -0.84920E-04 3968 0.901E-02 0.226E-01 DAV: 4 -0.505732085153E+03 0.41424E-04 -0.48239E-04 3808 0.597E-02 2 F= -.51155480E+03 E0= -.51155480E+03 d E =-.228383E-02 trial-energy change: -0.002284 1 .order -0.002054 -0.006753 0.002645 step: 0.7185(harm= 0.7185) dis= 0.00256 next Energy= -511.554938 (dE=-0.243E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505733460201E+03 -0.13336E-02 -0.78241E-02 3584 0.687E-01 0.165E-01 DAV: 2 -0.505733546611E+03 -0.86410E-04 -0.19530E-03 3872 0.105E-01 0.114E-01 DAV: 3 -0.505733517914E+03 0.28697E-04 -0.65919E-05 2624 0.258E-02 3 F= -.51155505E+03 E0= -.51155505E+03 d E =-.254230E-02 curvature: -0.36 expect dE=-0.283E-02 dE for cont linesearch -0.295E-05 trial: gam= 1.12980 g(F)= 0.720E-02 g(S)= 0.662E-03 ort = 0.236E-03 (trialstep = 0.374E+00) search vector abs. value= 0.170E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505732143602E+03 0.14030E-02 -0.29302E-01 3584 0.133E+00 0.204E-01 DAV: 2 -0.505732206142E+03 -0.62540E-04 -0.65265E-03 4032 0.191E-01 0.921E-02 DAV: 3 -0.505732112486E+03 0.93656E-04 -0.14771E-04 2656 0.388E-02 4 F= -.51155739E+03 E0= -.51155739E+03 d E =-.233836E-02 trial-energy change: -0.002338 1 .order -0.002421 -0.003045 -0.001796 step: 0.9133(harm= 0.9133) dis= 0.00330 next Energy= -511.558767 (dE=-0.371E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505727687689E+03 0.45185E-02 -0.59435E-01 3328 0.189E+00 0.301E-01 DAV: 2 -0.505727682643E+03 0.50461E-05 -0.12581E-02 4000 0.267E-01 0.142E-01 DAV: 3 -0.505727503349E+03 0.17929E-03 -0.35662E-04 3840 0.553E-02 0.732E-02 DAV: 4 -0.505727462266E+03 0.41083E-04 -0.23794E-04 3168 0.452E-02 5 F= -.51155813E+03 E0= -.51155813E+03 d E =-.307541E-02 curvature: -0.96 expect dE=-0.144E-01 dE for cont linesearch -0.162E-03 ZBRENT: interpolating opt : 0.7726 next Energy= -511.558249 (dE=-0.319E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505728985418E+03 -0.14821E-02 -0.40974E-02 3584 0.497E-01 0.725E-02 DAV: 2 -0.505728988519E+03 -0.31008E-05 -0.86160E-04 4000 0.702E-02 6 F= -.51155825E+03 E0= -.51155825E+03 d E =-.319421E-02 curvature: -0.71 expect dE=-0.729E-02 dE for cont linesearch -0.142E-05 trial: gam= 1.42834 g(F)= 0.989E-02 g(S)= 0.434E-03 ort =-0.185E-03 (trialstep = 0.174E+00) search vector abs. value= 0.445E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505727568356E+03 0.14171E-02 -0.12791E-01 3520 0.868E-01 0.163E-01 DAV: 2 -0.505727539723E+03 0.28634E-04 -0.27062E-03 4000 0.125E-01 0.771E-02 DAV: 3 -0.505727511067E+03 0.28656E-04 -0.11376E-04 2240 0.282E-02 7 F= -.51155980E+03 E0= -.51155980E+03 d E =-.155568E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001556 1 .order -0.001566 -0.001746 -0.001386 step: 0.6945(harm= 0.8424) dis= 0.00488 next Energy= -511.562484 (dE=-0.423E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505721404730E+03 0.61350E-02 -0.11380E+00 3200 0.259E+00 0.501E-01 DAV: 2 -0.505720918933E+03 0.48580E-03 -0.23186E-02 4032 0.366E-01 0.239E-01 DAV: 3 -0.505720605669E+03 0.31326E-03 -0.11618E-03 3808 0.863E-02 0.105E-01 DAV: 4 -0.505720556306E+03 0.49364E-04 -0.29368E-04 3584 0.487E-02 8 F= -.51156196E+03 E0= -.51156196E+03 d E =-.371278E-02 curvature: -1.77 expect dE=-0.131E-01 dE for cont linesearch -0.143E-05 trial: gam= 0.61815 g(F)= 0.695E-02 g(S)= 0.407E-03 ort = 0.189E-03 (trialstep = 0.278E+00) search vector abs. value= 0.246E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505719499316E+03 0.11064E-02 -0.13200E-01 3392 0.883E-01 0.145E-01 DAV: 2 -0.505719492458E+03 0.68576E-05 -0.24485E-03 3840 0.121E-01 0.662E-02 DAV: 3 -0.505719447930E+03 0.44528E-04 -0.10761E-04 2528 0.307E-02 9 F= -.51156380E+03 E0= -.51156380E+03 d E =-.183358E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001834 1 .order -0.001846 -0.002078 -0.001615 step: 1.1112(harm= 1.2487) dis= 0.00604 next Energy= -511.566631 (dE=-0.467E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505713411248E+03 0.60812E-02 -0.11821E+00 3136 0.264E+00 0.438E-01 DAV: 2 -0.505713209970E+03 0.20128E-03 -0.21446E-02 3840 0.361E-01 0.200E-01 DAV: 3 -0.505712772613E+03 0.43736E-03 -0.11031E-03 4000 0.942E-02 0.948E-02 DAV: 4 -0.505712684863E+03 0.87750E-04 -0.29885E-04 3296 0.512E-02 10 F= -.51156588E+03 E0= -.51156588E+03 d E =-.391980E-02 curvature: -2.01 expect dE=-0.382E-01 dE for cont linesearch -0.281E-04 trial: gam= 2.70918 g(F)= 0.172E-01 g(S)= 0.176E-02 ort =-0.586E-03 (trialstep = 0.557E-01) search vector abs. value= 0.196E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505712570598E+03 0.20202E-03 -0.46591E-02 3520 0.522E-01 0.978E-02 DAV: 2 -0.505712589737E+03 -0.19140E-04 -0.81892E-04 3904 0.698E-02 11 F= -.51156683E+03 E0= -.51156683E+03 d E =-.950883E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000951 1 .order -0.000955 -0.000968 -0.000941 step: 0.2227(harm= 1.9648) dis= 0.00363 next Energy= -511.582963 (dE=-0.171E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505711763628E+03 0.80697E-03 -0.41681E-01 3136 0.156E+00 0.280E-01 DAV: 2 -0.505711874475E+03 -0.11085E-03 -0.71991E-03 3904 0.206E-01 0.133E-01 DAV: 3 -0.505711700398E+03 0.17408E-03 -0.25815E-04 3168 0.493E-02 0.657E-02 DAV: 4 -0.505711665532E+03 0.34866E-04 -0.15166E-04 2304 0.352E-02 12 F= -.51156905E+03 E0= -.51156905E+03 d E =-.317047E-02 curvature: -1.86 expect dE=-0.190E-01 dE for cont linesearch -0.103E-02 ZBRENT: increasing intervall opt : 0.5568 next Energy= -511.570386 (dE=-0.450E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505707123223E+03 0.45772E-02 -0.16773E+00 3136 0.314E+00 0.541E-01 DAV: 2 -0.505707902477E+03 -0.77925E-03 -0.29935E-02 3904 0.418E-01 0.244E-01 DAV: 3 -0.505707322160E+03 0.58032E-03 -0.10035E-03 4032 0.929E-02 0.124E-01 DAV: 4 -0.505707182903E+03 0.13926E-03 -0.49116E-04 3808 0.635E-02 0.344E-02 DAV: 5 -0.505707185055E+03 -0.21521E-05 -0.59431E-05 2240 0.240E-02 13 F= -.51157088E+03 E0= -.51157088E+03 d E =-.500330E-02 curvature: -2.40 expect dE=-0.176E-01 dE for cont linesearch -0.289E-06 trial: gam= 0.15805 g(F)= 0.675E-02 g(S)= 0.594E-03 ort = 0.154E-03 (trialstep = 0.156E+00) search vector abs. value= 0.123E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505708666779E+03 -0.14839E-02 -0.33626E-02 3584 0.447E-01 0.524E-02 DAV: 2 -0.505708703105E+03 -0.36327E-04 -0.66401E-04 3840 0.644E-02 14 F= -.51157193E+03 E0= -.51157193E+03 d E =-.105011E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001050 1 .order -0.001043 -0.001149 -0.000938 step: 0.6237(harm= 0.8499) dis= 0.00238 next Energy= -511.574015 (dE=-0.313E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505711586673E+03 -0.29199E-02 -0.29897E-01 3200 0.133E+00 0.156E-01 DAV: 2 -0.505711868117E+03 -0.28144E-03 -0.56244E-03 3808 0.185E-01 0.996E-02 DAV: 3 -0.505711774194E+03 0.93923E-04 -0.19633E-04 2912 0.406E-02 15 F= -.51157360E+03 E0= -.51157360E+03 d E =-.271740E-02 curvature: -0.63 expect dE=-0.437E-02 dE for cont linesearch -0.124E-03 ZBRENT: extrapolating opt : 0.7859 next Energy= -511.573728 (dE=-0.284E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505712289027E+03 -0.42091E-03 -0.34421E-02 3584 0.450E-01 0.600E-02 DAV: 2 -0.505712308019E+03 -0.18992E-04 -0.57931E-04 3904 0.626E-02 16 F= -.51157365E+03 E0= -.51157365E+03 d E =-.276432E-02 curvature: -0.64 expect dE=-0.711E-02 dE for cont linesearch -0.362E-05 trial: gam= 1.55404 g(F)= 0.105E-01 g(S)= 0.538E-03 ort =-0.263E-03 (trialstep = 0.868E-01) search vector abs. value= 0.399E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505713430301E+03 -0.11413E-02 -0.35606E-02 3264 0.460E-01 0.102E-01 DAV: 2 -0.505713456946E+03 -0.26645E-04 -0.66405E-04 3840 0.628E-02 17 F= -.51157450E+03 E0= -.51157450E+03 d E =-.847726E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000848 1 .order -0.000865 -0.000923 -0.000807 step: 0.3474(harm= 0.6942) dis= 0.00244 next Energy= -511.577337 (dE=-0.369E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505715951828E+03 -0.25215E-02 -0.32205E-01 3136 0.138E+00 0.285E-01 DAV: 2 -0.505716237721E+03 -0.28589E-03 -0.60769E-03 3840 0.190E-01 0.902E-02 DAV: 3 -0.505716145968E+03 0.91753E-04 -0.21436E-04 3136 0.399E-02 18 F= -.51157628E+03 E0= -.51157628E+03 d E =-.263526E-02 curvature: -0.88 expect dE=-0.424E-02 dE for cont linesearch -0.587E-03 ZBRENT: increasing intervall opt : 0.8685 next Energy= -511.576820 (dE=-0.317E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505717245992E+03 -0.10083E-02 -0.12867E+00 3136 0.276E+00 0.562E-01 DAV: 2 -0.505718484118E+03 -0.12381E-02 -0.24321E-02 3808 0.381E-01 0.169E-01 DAV: 3 -0.505718176304E+03 0.30781E-03 -0.91261E-04 3968 0.791E-02 0.867E-02 DAV: 4 -0.505718100795E+03 0.75509E-04 -0.31037E-04 3552 0.509E-02 19 F= -.51157645E+03 E0= -.51157645E+03 d E =-.279645E-02 curvature: -0.80 expect dE=-0.829E-02 dE for cont linesearch -0.430E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6224 next Energy= -511.577014 (dE=-0.337E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505717508774E+03 0.66753E-03 -0.28886E-01 3136 0.131E+00 0.249E-01 DAV: 2 -0.505717818155E+03 -0.30938E-03 -0.56820E-03 3808 0.182E-01 0.761E-02 DAV: 3 -0.505717745318E+03 0.72837E-04 -0.17419E-04 3072 0.361E-02 20 F= -.51157694E+03 E0= -.51157694E+03 d E =-.328676E-02 curvature: -1.06 expect dE=-0.586E-02 dE for cont linesearch -0.426E-05 trial: gam= 0.37164 g(F)= 0.530E-02 g(S)= 0.212E-03 ort =-0.400E-03 (trialstep = 0.194E+00) search vector abs. value= 0.107E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505718828342E+03 -0.10102E-02 -0.58850E-02 3200 0.578E-01 0.548E-02 DAV: 2 -0.505718923943E+03 -0.95601E-04 -0.12751E-03 3936 0.845E-02 0.311E-02 DAV: 3 -0.505718913441E+03 0.10502E-04 -0.33030E-05 2240 0.173E-02 21 F= -.51157781E+03 E0= -.51157781E+03 d E =-.870425E-03 trial-energy change: -0.000870 1 .order -0.000886 -0.001041 -0.000731 step: 0.6521(harm= 0.6521) dis= 0.00250 next Energy= -511.578685 (dE=-0.175E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505720064711E+03 -0.11408E-02 -0.32065E-01 3136 0.135E+00 0.139E-01 DAV: 2 -0.505720501431E+03 -0.43672E-03 -0.63761E-03 3936 0.189E-01 0.800E-02 DAV: 3 -0.505720433068E+03 0.68363E-04 -0.18428E-04 2624 0.413E-02 22 F= -.51157862E+03 E0= -.51157862E+03 d E =-.168671E-02 curvature: -0.65 expect dE=-0.462E-02 dE for cont linesearch -0.222E-05 trial: gam= 1.32150 g(F)= 0.667E-02 g(S)= 0.413E-03 ort =-0.191E-03 (trialstep = 0.121E+00) search vector abs. value= 0.253E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505721772646E+03 -0.12712E-02 -0.47218E-02 3264 0.524E-01 0.898E-02 DAV: 2 -0.505721801745E+03 -0.29099E-04 -0.78488E-04 3808 0.697E-02 23 F= -.51157938E+03 E0= -.51157938E+03 d E =-.758173E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000758 1 .order -0.000778 -0.000827 -0.000730 step: 0.4841(harm= 1.0317) dis= 0.00272 next Energy= -511.582147 (dE=-0.352E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505724936475E+03 -0.31638E-02 -0.43240E-01 3136 0.159E+00 0.259E-01 DAV: 2 -0.505725313430E+03 -0.37695E-03 -0.77809E-03 3808 0.214E-01 0.964E-02 DAV: 3 -0.505725193972E+03 0.11946E-03 -0.23413E-04 3328 0.452E-02 0.526E-02 DAV: 4 -0.505725160006E+03 0.33966E-04 -0.14056E-04 2272 0.361E-02 24 F= -.51158091E+03 E0= -.51158091E+03 d E =-.228810E-02 curvature: -1.22 expect dE=-0.403E-02 dE for cont linesearch -0.295E-03 ZBRENT: increasing intervall opt : 1.2103 next Energy= -511.580125 (dE=-0.150E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505727319310E+03 -0.21253E-02 -0.17406E+00 3136 0.319E+00 0.513E-01 DAV: 2 -0.505729116456E+03 -0.17971E-02 -0.32273E-02 3808 0.435E-01 0.176E-01 DAV: 3 -0.505728726334E+03 0.39012E-03 -0.95092E-04 3968 0.866E-02 0.970E-02 DAV: 4 -0.505728613406E+03 0.11293E-03 -0.45094E-04 3808 0.634E-02 0.310E-02 DAV: 5 -0.505728607317E+03 0.60892E-05 -0.60350E-05 2240 0.280E-02 25 F= -.51158072E+03 E0= -.51158072E+03 d E =-.209296E-02 curvature: 3.25 expect dE= 0.387E-01 dE for cont linesearch 0.148E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7902 next Energy= -511.581289 (dE=-0.267E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505726751384E+03 0.18620E-02 -0.58177E-01 3136 0.185E+00 0.286E-01 DAV: 2 -0.505727319198E+03 -0.56781E-03 -0.10763E-02 3808 0.252E-01 0.102E-01 DAV: 3 -0.505727188148E+03 0.13105E-03 -0.33868E-04 4000 0.504E-02 0.592E-02 DAV: 4 -0.505727147782E+03 0.40366E-04 -0.13757E-04 2272 0.363E-02 26 F= -.51158136E+03 E0= -.51158136E+03 d E =-.273855E-02 curvature: -0.83 expect dE=-0.418E-02 dE for cont linesearch -0.761E-05 trial: gam= 0.58884 g(F)= 0.485E-02 g(S)= 0.185E-03 ort = 0.482E-03 (trialstep = 0.255E+00) search vector abs. value= 0.144E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.505728181090E+03 -0.99294E-03 -0.85368E-02 3136 0.713E-01 0.114E-01 DAV: 2 -0.505728335740E+03 -0.15465E-03 -0.19978E-03 4032 0.106E-01 0.539E-02 DAV: 3 -0.505728305334E+03 0.30406E-04 -0.67708E-05 2240 0.277E-02 27 F= -.51158222E+03 E0= -.51158222E+03 d E =-.862214E-03 trial-energy change: -0.000862 1 .order -0.000881 -0.001356 -0.000407 step: 0.3641(harm= 0.3641) dis= 0.00142 next Energy= -511.582329 (dE=-0.968E-03) reached required accuracy - stopping structural energy minimisation