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bjmaowei25銅蟲(chóng) (小有名氣)
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[求助]
請(qǐng)大家?guī)兔Ψ治鱿拢?距離小的錯(cuò)誤!
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vasp.4.6.28 25Jul05 complex POSCAR found : 2 types and 19 ions 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 !!! | | | | The distance between some ions is very small | | please check the nearest neigbor list in the OUTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup WARNING: wrap around errors must be expected FFT: planning ... 1 reading WAVECAR LAPACK: Routine ZPOTRF failed! 28 |

銅蟲(chóng) (小有名氣)
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Ga3PO7 bulk 0 6.828610308840300 -3.942500000000000 0.000000000000000 0.000000000000000 7.885000000000000 0.000000000000000 0.000000000000000 0.000000000000000 6.727000000000000 O P Ga 21 3 9 Direct 0.4115306025461051 0.2057653012730520 0.4060862846911030 0.0781972692127719 0.5390986346063860 0.7394196180244360 0.7448639358794381 0.8724319679397191 0.0727529513577699 0.7942346987269470 0.2057653012730520 0.4060862846911030 0.4609013653936140 0.5390986346063850 0.7394196180244360 0.1275680320602800 0.8724319679397191 0.0727529513577699 0.7942346987269470 0.5884693974538950 0.4060862846911030 0.4609013653936140 0.9218027307872281 0.7394196180244360 0.1275680320602800 0.2551360641205620 0.0727529513577699 0.0000000000000000 0.0000000000000000 0.3054273811782410 0.6666666666666670 0.3333333333333330 0.6387607145115740 0.3333333333333330 0.6666666666666670 0.9720940478449082 0.1147490063268900 0.2294980126537800 0.6609156164396371 0.7814156729935570 0.5628313459871130 0.9942489497729700 0.4480823396602230 0.8961646793204470 0.3275822831063040 0.7705019873462201 0.8852509936731101 0.6609156164396371 0.4371686540128871 0.2185843270064430 0.9942489497729700 0.1038353206795530 0.5519176603397770 0.3275822831063040 0.1147490063268900 0.8852509936731101 0.6609156164396371 0.7814156729935570 0.2185843270064430 0.9942489497729700 0.4480823396602230 0.5519176603397770 0.3275822831063040 0.0000000000000000 0.0000000000000000 0.5673238315321190 0.6666666666666670 0.3333333333333330 0.9006571648654520 0.3333333333333330 0.6666666666666670 0.2339904981987860 0.2413869415255790 0.1206934707627890 0.1768468930089970 0.9080536081922461 0.4540268040961221 0.5101802263423300 0.5747202748589120 0.7873601374294561 0.8435135596756641 0.8793065292372101 0.1206934707627890 0.1768468930089970 0.5459731959038782 0.4540268040961221 0.5101802263423300 0.2126398625705430 0.7873601374294561 0.8435135596756641 0.8793065292372101 0.7586130584744211 0.1768468930089970 0.5459731959038782 0.0919463918077540 0.5101802263423300 0.2126398625705430 0.4252797251410881 0.8435135596756641 我也遇到了這個(gè)問(wèn)題 這是我的poscar 不知到怎么看 也不會(huì)改 希望可以幫我看一下問(wèn)題出在哪里 |
木蟲(chóng) (知名作家)
| 查一下你的POSCAR,有兩個(gè)原子間距離太小了,這會(huì)導(dǎo)致原子間作用力太大,優(yōu)化時(shí)結(jié)構(gòu)會(huì)亂掉..... |
銅蟲(chóng) (小有名氣)

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