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justinzhouke

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[½»Á÷] gammaµãÉù×ÓÐ鯵 ÒÑÓÐ5È˲ÎÓë

ÎÒÔÚ¼ÆËãÉÁп¿ó½á¹¹µÄInAsµÄgammaµãƵÂʵÄʱºò£¬½áËã½á¹û³öÆæµÄÆæ¹Ö¡£¾ßÌåÈçÏ£º
     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 )

**************************************************************************
     omega( 1) =      -6.801498 [THz] =    -226.873553 [cm-1]
( -0.502968  0.000000 -0.207252  0.000000 -0.106323  0.000000 )
(  0.755263  0.000000  0.311212  0.000000  0.159655  0.000000 )
     omega( 2) =      -6.801498 [THz] =    -226.873553 [cm-1]
(  0.147751  0.000000 -0.088266  0.000000 -0.526891  0.000000 )
( -0.221864  0.000000  0.132541  0.000000  0.791185  0.000000 )
     omega( 3) =      -6.801498 [THz] =    -226.873553 [cm-1]
(  0.180077  0.000000 -0.506449  0.000000  0.135339 -0.000000 )
( -0.270406  0.000000  0.760490 -0.000000 -0.203226  0.000000 )
     omega( 4) =      -0.136566 [THz] =      -4.555354 [cm-1]
(  0.006948  0.000000 -0.160492  0.000000  0.690824  0.000000 )
(  0.006906  0.000000 -0.159518  0.000000  0.686631  0.000000 )
     omega( 5) =      -0.136566 [THz] =      -4.555354 [cm-1]
(  0.617358  0.000000  0.341420  0.000000  0.073109  0.000000 )
(  0.613612  0.000000  0.339348  0.000000  0.072665  0.000000 )
     omega( 6) =      -0.136566 [THz] =      -4.555354 [cm-1]
( -0.349090  0.000000  0.600599 -0.000000  0.143042  0.000000 )
( -0.346972  0.000000  0.596954 -0.000000  0.142174  0.000000 )
**************************************************************************

gammaµãÐ鯵¾ÓÈ»Èç´ËÖ®´ó¡£ÎÒÒÔ¼°×öÁËÊÕÁ²ÐÔ²âÊԺͽṹÓÅ»¯¡£
µ«ÊÇΪºÎgammaµãÐ鯵¾ÓÈ»Èç´ËÖ®´ó£¿¡£Ë­ÄܰïÖúÎÒһϡ£
ÊäÈëÎļþÈçÏ£º
scf£º
&control
        calculation = 'scf',
          restart_mode= 'from_scratch',
          pseudo_dir  = './',
          outdir      = './tmp',
        prefix='inas',
        tstress = .true.
        tprnfor = .true.
/
&system
    ibrav=  0,
    celldm(1)=11.450120305668,
    nat=  2,
    ntyp= 2,
    ecutwfc =48,
/
&electrons
    diagonalization='cg'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  5.0d-12
/
ATOMIC_SPECIES
In  111.818  In.pbe-hgh.UPF
As   74.920  As.pbe-hgh.UPF

ATOMIC_POSITIONS crystal
In 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS automatic
    9 9 9 0 0 0
CELL_PARAMETERS alat
   0.000000000   0.508881713   0.508881713
   0.508881713   0.000000000   0.508881713
   0.508881713   0.508881713  -0.000000000

ph£º
phonons of InAs
&inputph
          tr2_ph=1.0d-14,
          prefix='inas',
          epsil=.true.                  
          amass(1)        =111.818,
            amass(2)        =74.920,
          outdir='./tmp',
          fildyn='inas.dyn',
/
0.0 0.0 0.0

×ÔÇ¡Êä³ö½á¹ûΪ£º
¡£¡£¡£¡£
!    total energy              =     -16.65528050 Ry
     Harris-Foulkes estimate   =     -16.65528050 Ry
     estimated scf accuracy    <          4.8E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       1.42930748 Ry
     hartree contribution      =       1.95307784 Ry
     xc contribution           =      -4.59653835 Ry
     ewald contribution        =     -15.44112747 Ry

     convergence has been achieved in  34 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.00
   0.00000001   0.00000000   0.00000000          0.00      0.00      0.00
   0.00000000   0.00000001  -0.00000000          0.00      0.00     -0.00
   0.00000000  -0.00000000   0.00000001          0.00     -0.00      0.00

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2Â¥: Originally posted by afan0012 at 2015-09-04 10:55:04
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3Â¥2015-09-04 14:31:11
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magicmonk

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