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lqy1991金蟲 (小有名氣)
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[交流]
【求助】輸出除了outcar其他都是空的 已有1人參與
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| 骨灰級菜鳥一枚，剛剛?cè)胧只緦儆谕耆欢�，不知道哪里出錯(cuò)了。 |
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倔強(qiáng)的堅(jiān)果墻
鐵桿木蟲 (正式寫手)
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2樓2013-03-17 14:07:22
lqy1991
金蟲 (小有名氣)
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vasp.5.2.11 25Nov10 complex executed on LinuxIFC date 2013.03.17 13:19:04 running on 16 nodes distr: one band on 1 nodes, 16 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cu 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = .000 RMAX = 2.264 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids QCUT = -5.520; QGAM = 11.041 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 -.700 23 1.200 1 .000 23 1.520 1 .600 23 1.520 2 .000 7 1.500 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cu 05Jan2001 VRHFIN =Cu: d10 p1 LEXCH = PE EATOM = 1390.9800 eV, 102.2341 Ry TITEL = PAW_PBE Cu 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 63.546; ZVAL = 11.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 273.214; ENMIN = 204.910 eV RCLOC = 1.712 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 516.456 DEXC = -.008 RMAX = 2.789 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.302 radius for radial grids QCUT = -4.481; QGAM = 8.962 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 23 2.300 2 .000 23 2.300 0 .000 23 2.300 0 .000 23 2.300 1 -.200 23 2.300 1 .000 23 2.300 3 .000 7 .000 local pseudopotential read in partial core-charges read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Cu 05Jan2001 : energy of atom 2 EATOM=-1390.9800 kinetic energy error for atom= 0.0117 (will be added to EATOM!!) POSCAR: Cu2O positions in cartesian coordinates 這就是outcar里說的，不懂。 |
3樓2013-03-17 14:33:01
倔強(qiáng)的堅(jiān)果墻
鐵桿木蟲 (正式寫手)
- 應(yīng)助: 39 (小學(xué)生)
- 金幣: 8437.1
- 散金: 52
- 紅花: 12
- 帖子: 463
- 在線: 878.5小時(shí)
- 蟲號: 1251958
- 注冊: 2011-04-01
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
4樓2013-03-18 09:17:35
倔強(qiáng)的堅(jiān)果墻
鐵桿木蟲 (正式寫手)
- 應(yīng)助: 39 (小學(xué)生)
- 金幣: 8437.1
- 散金: 52
- 紅花: 12
- 帖子: 463
- 在線: 878.5小時(shí)
- 蟲號: 1251958
- 注冊: 2011-04-01
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
5樓2013-03-18 14:51:58
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