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ultraq

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µÚÒ»´ÎÓÃPhonopyËãÉù×ӯף¬·¢ÏÖÔÚËãÁ¦³£ÊýÌØ±ðÂý£¬48СʱÁ˲ÅËãÁ˼¸¸ödisplacement£¬°´ÕÕÕâ¼ÜÊÆÏÂÈ¥£¬Ò»¸öÐÇÆÚ¶¼²»¹»°¡
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# General/output settings:
SYSTEM     = £¬£¬£¬
LORBIT     = 11       ! write magnetic moments in OUTCAR
ENCUT    = 500.0      ! in eV
ISMEAR  = 0          ! 0 - gauss ; 1 - MP ;  -5 - tetrahedron
SIGMA   = 0.05       !0.1        ! in eV
ISPIN   = 2
MAGMOM  =  32*0 16*5 16*0 80*0
#LSORBIT =      T    #spin-orbit coupling
#MAGMOM  =  12*0  0 0 9 0 0 -9 0 0 -9 0 0 9   36*0
#LCALCPOL = .TRUE.
#LEPSILON = .TRUE.
GGA=PS

# LDA+U settings:
LDAU     = .TRUE.
LDAUTYPE = 2   ! Dudarev approach, only U-J is used
LDAUL =  -1  2 -1  -1
LDAUU =  0.0 4.5 0.0 0.0

NELMDL=-5
EDIFF=1E-8
NELM=150
LWAVE=.FALSE.
LCHARG=.FALSE.
VOSKOWN=1

PREC=Accurate
NGX=82
NGY=106
NGZ=78

#AMIX  =  0.2
#BMIX  =  0.0001 ! almost zero, but 0 will crash some versions
#AMIX_MAG  =  0.8
#BMIX_MAG  =  0.0001 ! almost zero, but 0 will crash some versions


# Ionic/cell relaxation:
NSW     = 1
IBRION  = 8      ! 0 - MD
               ! 1 - RMM-DIIS method
               ! 2 - CG method
               ! 3 - damped MD method
ISIF    = 3       ! relax ions + calculate stress tensor
EDIFFG  = -0.005 ! forces criteria - 10 meV/Ang
#NPAR = 4
LMAXMIX = 4 ! for s p  LMAXMIX to 2,d: LMAXMIX = 4,  f: LMAXMIX = 6

LREAL= .FALSE
ADDGRID = .TRUE.
LASPH   = .TRUE.
#ISYM   =  -1    0-nonsym 1-usesym 2-fastsym

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huterx

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awdawdawdd

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ultraq: ½ð±Ò+10, ¡ïÓаïÖú, лл£¡ 2015-07-19 08:40:03
Phonon calculation±¾À´¾ÍÊǺÜҪʱ¼äµÄ°¡£¬ÓÈÆäÊÇsupercell½¨µÄ±È½Ï´óµÄÇé¿ö
ÕâÊǹٷ½¸ø³öµÄÀý×Ó£º
 PREC = Accurate
ENCUT = 500
IBRION = 8
  EDIFF = 1.0e-08
  IALGO = 38
ISMEAR = 0; SIGMA = 0.1
  LREAL = .FALSE.
ADDGRID = .TRUE.
  LWAVE = .FALSE.
LCHARG = .FALSE.

ºÍLZµÄINCAR±È½ÏµÄ»°·¢ÏÖlz¿ªÁË×ÔÐý£¨ISPIN=2£©£¬»¹ÓÐDFT+U¡£×ÔÐý¿Ï¶¨»á¼Ó´ó¼ÆËãÁ¿£¬DFT+UûËã¹ý²»Çå³þ
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2Â¥2015-07-19 03:36:17
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magicmonk

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

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