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weiwei128

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[求助] 分子動(dòng)力學(xué)計(jì)算求助

版友們好，我嘗試用MD實(shí)現(xiàn)模擬退火，計(jì)算體系結(jié)構(gòu)變化。遇到了些問題，提示如下：
-----------------------------------------------------------------------------
|                                                                            |
|          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 !!!          |
|                                                                            |
|    VASP found 315 degrees of freedom                                  |
|    the temperature will equal 2*E(kin)/ (degrees of freedom)             |
|    this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
|    The new definition is more consistent                               |
|                                                                            |
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
|                                                                            |
|          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!          2
LAPACK: Routine ZPOTRF failed!          2
LAPACK: Routine ZPOTRF failed!          2
LAPACK: Routine ZPOTRF failed!          2
LAPACK: Routine ZPOTRF failed!          2
LAPACK: Routine ZPOTRF failed!          2
LAPACK: Routine ZPOTRF failed!          2
LAPACK: Routine ZPOTRF failed!          2
   請(qǐng)問這種情況是我的vasp沒編譯好，還是INCAR的問題？謝謝大家，我的INCAR如下：
   NWRITE =    1
PREC =    L
ISTART =    0
ICHARG =    2
# ISPIN  =    2
# MAGMOM =  102*1 1*3 2*1
#  LNONCOLLINEAR = F
#  LSORBIT =    F
#  INIWAV =    1
#  LASPH  =    F
#  METAGGA=    F

# Electronic Relaxation 1

ENCUT  =  400.0 eV
#  ENINI  =  400.0
NELM =    60
NELMIN=  4
NELMDL= -4
EDIFF  = 1E-5
LREAL  =    On
#  LCOMPAT=    F
#  LREAL_COMPAT= F
#  GGA_COMPAT  = T
#  VOSKOWN=    1
#  ROPT = 0.00000 0.00000 0.0
#  NBANDS =  128
#  IALGO  =    38
# GGA=91
ALGO = F
#  LDIAG  =    T

# PAW control tag, page 80
  LMAXPAW = 0
  LMAXMIX = 4
# ENAUG  =  605.4 eV
  ADDGRID = T

# Ionic relaxation
EDIFFG = -0.04
NSW = 400
  NBLOCK =    1
  KBLOCK = 100
  IBRION =    0
  ISIF =    0
  POTIM  = 2
  TEBEG  = 297;
  TEEND  = 500;
  SMASS  =  -1
#  PSTRESS= 0.0

#PC function
APACO=10
#NPACO=200




# POMASS =  52.00 65.39 16.00
# ZVAL = 6.00 12.00  6.00
# RWIGS  = 1.00  1.00  1.00
# NUPDOWN=    0 #for AFM?

DOS related values:

# EMIN = -10.00
# EMAX =  15
#  NEDOS = 800
ISMEAR = 0
SIGMA  = 0.2


#  Mixing tag  page 73 on manual
#  IMIX =    4
# AMIX    = 0.20
BMIX    = 2                #
# AMIX_MAG = 0.8
# BMIX_MAG = 0.0001
MAXMIX=    50
#  AMIN    = 0.10
#  WC =       1000
#  INIMIX=    1
#  MIXPRE=    1


# Write flags
LWAVE  =    F
LCHARG =    F
# LORBIT =    12
#  LVTOT  =    F
#  LELF =    F

# Monopole, Dipole and Quadruole  corr
# NELECT =    636.0000
#  IDIPOL =    4
#  LDIPOL =    F

# L(S)DA+U tag
# LDAU = T
# LDAUTYPE = 2
# LDAUL = 2 -1 -1
# LDAUU = 2.0 0.0 0
# LDAUJ = 0.5 0.0 0
# LDAUPRINT = 2
#LDAUL LDAUU LDAUJ must be set for eve
# Parallel parameter
LPLANE = .TRUE
  NPAR = 4
  ISYM = 0

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1樓 2011-05-24 10:34:00

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enola

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引用回帖:

Originally posted by weiwei128 at 2011-05-24 10:34:00:
版友們好，我嘗試用MD實(shí)現(xiàn)模擬退火，計(jì)算體系結(jié)構(gòu)變化。遇到了些問題，提示如下：
-----------------------------------------------------------------------------
| ...

最好把POSCAR用VESTA看一下，有沒有問題。。。有時(shí)很明顯的結(jié)構(gòu)不對(duì)的

贊一下

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timeflies..

3樓2011-05-24 19:04:56

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jsheng5059

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【答案】應(yīng)助回帖

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zhang668(金幣+1): 多謝指導(dǎo) 2011-05-24 15:44:24
weiwei128(金幣+10): 謝謝已糾正 2011-05-24 17:14:39

你這里有兩個(gè)Warning，第一個(gè)可以忽略。但第二個(gè)提示原子位置太近了。你需要檢查下POSCAR。計(jì)算錯(cuò)誤可能是原子位置太近造成的。分子動(dòng)力學(xué)一般是IALGO=48.模擬退火時(shí)間步長可以取大一些。

贊一下(1人)

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skplin

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2樓2011-05-24 12:19:08

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skplin

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引用回帖:

2樓: Originally posted by jsheng5059 at 2011-05-24 12:19:08
你這里有兩個(gè)Warning，第一個(gè)可以忽略。但第二個(gè)提示原子位置太近了。你需要檢查下POSCAR。計(jì)算錯(cuò)誤可能是原子位置太近造成的。分子動(dòng)力學(xué)一般是IALGO=48.模擬退火時(shí)間步長可以取大一些。

第一個(gè)為什么不用管��？都需要退火嗎？退火關(guān)鍵的參數(shù)是什么？

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4樓2016-04-22 16:09:59

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