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lqy1991

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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

骨灰級(jí)菜鳥一枚，剛剛?cè)胧只緦儆谕耆欢恢滥睦锍鲥e(cuò)了。

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零點(diǎn)能ZPE修正時(shí)，OUTCAR中聲子出現(xiàn)虛頻，請(qǐng)高手給看看啊已經(jīng)有12人回復(fù)
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1樓 2013-03-17 13:15:08

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倔強(qiáng)的堅(jiān)果墻

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看看POSCAR里面的原子坐標(biāo)順序跟POTCAR里面的贗勢(shì)順序是否一致，另你POTCAR里面好像寫了兩次O的贗勢(shì)？

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4樓2013-03-18 09:17:35

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倔強(qiáng)的堅(jiān)果墻

鐵桿木蟲 (正式寫手)

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看OUTCAR里面說的是啥啊，不然別人怎么知道問題在哪

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2樓2013-03-17 14:07:22

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lqy1991

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2樓: Originally posted by 倔強(qiáng)的堅(jiān)果墻 at 2013-03-17 14:07:22
看OUTCAR里面說的是啥啊，不然別人怎么知道問題在哪

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。

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3樓2013-03-17 14:33:01

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倔強(qiáng)的堅(jiān)果墻

鐵桿木蟲 (正式寫手)

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小木蟲: 金幣+0.5, 給個(gè)紅包，謝謝回帖

還有這個(gè)問題估計(jì)是格式的錯(cuò)誤，你看你POSCAR里面原子數(shù)的上面是要帶上元素符號(hào)，估計(jì)是版本的問題

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5樓2013-03-18 14:51:58

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