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[求助]
结构优化，从OUTCAR看原子受力应该已经达到收敛标准，任务却一直在跑
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新手做vasp计算，结构优化中EDIFFG设置-0.1（粗精度优化），从OUTCAR看原子受力应该已经达到收敛标准了，但是一直在跑，INCAR设置以及OUTCAR部分原子受力如下（原子部分设置为固定，部分弛豫），求大佬指教 SYSTEM=V pit ISTART = 0 #job : 0-new 1-constant cut-off 2-constant cell size/shape.and cutoff read from WAVECAR ICHARG = 2 #job : 0-from initial wf 1-from CHGCAR 2-atomic charge density , relax/DOS=2 EK=11 #LCHARG = .F. #LWAVE = .F. ENCUT = 400 GGA = PE NELM = 100 # the max number of electronic SC EDIFF = 1E-03 # stopping-criterion for ELM IBRION = 1 # ionic relaxation:0-MD 1-quasi-Newton 2-CG DOS/EK =-1 ISIF = 2 NSW = 1000 # DOS/EK=0 EDIFFG = -0.2 POTIM = 0.5 #NEB related: #SPRING = -5 #LCLIMB = .TRUE. #IMAGES = 3 #LCHAIN = 0 #DOS related values ISMEAR = 0 SIGMA = 0.2 #default value #NEDOS = 1200 #ALgorithm ALGO = Fast #NPAR = 4 #NGX=64 #NGY=64 #NGZ=214 #SYMPREC=0.001 NCORE=24 OUTCAR： POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00010 1.85690 3.63291 0.088272 0.126361 -0.343075 0.02329 1.88733 8.88153 0.003575 0.003110 -0.006907 0.07404 1.90640 13.80483 0.021280 -0.004496 -0.008307 1.60808 0.92854 6.25284 0.131946 0.247652 0.155375 1.63684 0.91033 11.43258 0.008227 -0.000873 0.006358 3.21625 1.85690 3.63291 0.000816 0.182975 -0.266312 3.21633 1.92409 8.92229 0.002601 -0.001731 0.000655 3.21723 2.03810 13.72285 0.000576 0.041109 -0.030163 4.82443 0.92854 6.25284 -0.128999 0.249020 0.155943 4.79585 0.91031 11.43288 -0.002775 -0.001554 0.004491 6.43260 1.85690 3.63291 -0.089331 0.126341 -0.341522 6.40965 1.88730 8.88191 -0.004449 0.001012 -0.004399 6.35986 1.90560 13.80416 -0.016086 -0.004480 -0.008795 8.04058 0.92854 6.25284 -0.230518 0.103113 0.052110 8.01863 0.92643 11.42407 -0.025142 -0.011288 -0.006197 。。。。。。 。。。。。。 1.61820 15.78910 10.91048 -0.008722 -0.000084 0.018502 3.21625 14.85540 2.98700 0.000948 0.126580 3.166219 3.21631 14.85853 8.25598 0.000242 0.000782 0.008362 3.21615 14.85575 13.65969 0.000244 -0.001755 -0.073063 4.82443 15.78376 5.60714 -0.018798 0.147265 0.059685 4.81421 15.78908 10.91066 0.009024 -0.000972 0.019680 6.43260 14.85540 2.98700 -0.005301 0.086075 3.169293 6.43405 14.85897 8.25038 -0.000259 -0.000125 0.000707 6.46229 14.85105 13.62695 0.009738 -0.000112 -0.004962 8.04077 15.78376 5.60714 -0.058425 0.033732 0.012986 8.02869 15.79074 10.86876 0.018230 -0.010525 -0.015266 9.64875 14.85540 2.98700 -0.010534 0.006082 3.173025 9.64853 14.85553 8.23323 0.004301 -0.002483 -0.002172 9.66389 14.84666 13.42022 0.020413 -0.011785 -0.019794 1.60808 0.92854 2.00010 -0.001409 0.000556 -2.722478 4.82443 0.92854 2.00010 0.001579 0.000566 -2.722514 8.04058 0.92854 2.00010 0.004236 0.000321 -2.719630 11.25693 0.92854 2.00010 0.001086 0.000553 -2.717789 14.47328 0.92854 2.00010 -0.000915 0.000528 -2.717729 17.68943 0.92854 2.00010 -0.004016 0.000298 -2.719525 -0.00000 3.71381 2.00010 -0.007305 -0.002423 -2.724743 3.21635 3.71381 2.00010 0.000225 -0.005481 -2.729144 6.43250 3.71381 2.00010 0.007448 -0.002339 -2.724826 9.64885 3.71381 2.00010 0.003453 -0.001993 -2.719653 12.86520 3.71381 2.00010 0.000064 -0.001217 -2.717789 16.08135 3.71381 2.00010 -0.003309 -0.002079 -2.719563 -1.60817 6.49925 2.00010 -0.005614 -0.005317 -2.724736 1.60817 6.49925 2.00010 -0.002511 -0.001600 -2.729055 4.82433 6.49925 2.00010 0.002852 -0.001647 -2.729146 8.04068 6.49925 2.00010 0.005750 -0.005281 -2.724826 11.25702 6.49925 2.00010 0.001840 -0.003829 -2.719630 14.47318 6.49925 2.00010 -0.001607 -0.003856 -2.719584 -3.21635 9.28468 2.00010 -0.000115 -0.001626 -2.722444 -0.00000 9.28468 2.00010 -0.004668 0.002695 -2.729038 3.21616 9.28468 2.00010 0.000130 0.002975 -2.729055 6.43250 9.28468 2.00010 0.004859 0.002545 -2.729144 9.64885 9.28468 2.00010 0.000300 -0.001650 -2.722514 12.86501 9.28468 2.00010 0.000083 -0.002816 -2.721036 -4.82443 12.06996 2.00010 0.002102 -0.001213 -2.722195 -1.60808 12.06996 2.00010 0.001351 0.000912 -2.722444 1.60808 12.06996 2.00010 0.001797 0.007520 -2.724736 4.82442 12.06996 2.00010 -0.001555 0.007538 -2.724743 8.04077 12.06996 2.00010 -0.001186 0.000942 -2.722478 11.25693 12.06996 2.00010 -0.001958 -0.001246 -2.722227 -6.43260 14.85540 2.00010 0.000101 0.002319 -2.722227 -3.21625 14.85540 2.00010 0.002480 0.001336 -2.721036 -0.00010 14.85540 2.00010 0.002536 0.003319 -2.719584 3.21625 14.85540 2.00010 0.000146 0.003905 -2.719563 6.43260 14.85540 2.00010 -0.002267 0.003329 -2.719525 9.64875 14.85540 2.00010 -0.002251 0.001300 -2.720988 ----------------------------------------------------------------------------------- total drift: -2.199526 -3.765856 -0.010496 |
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