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hometownlove

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# Dataset3: Calculation of the screening (epsilon^-1 matrix)
optdriver3 3 # Screening calculation
getkss3 -1 # Obtain KSS file from previous dataset
nband3 100 # Bands to be used in the screening calculation
ecutwfn3 4.0 # Planewaves to be used to represent the wavefunctions
ecuteps3 6.0 # Dimension of the screening matrix
ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening
kptopt3 -3
ndivk3 10 12 17
kptbounds3 0.5 0.0 0.0 # This grid contains the Gamma point
0.0 0.0 0.0
0.0 0.5 0.5
1.0 1.0 1.0
istwfk3 40*1
awtr3 0 # Note : the default awtr 1 is better

logÎļþÖгö´íµÄÐÅÏ¢ÈçÏ£º

......
m_bz_mesh.F90:1470:WARNING
k1 = 0.0000 0.0000 0.0000 is symmetrical of k2 = 1.0000 1.0000 1.0000 through sym = 23 itim = 2
m_bz_mesh.F90:1470:WARNING
k1 = 0.0000 0.0000 0.0000 is symmetrical of k2 = 1.0000 1.0000 1.0000 through sym = 24 itim = 2

m_bz_mesh.F90:1479:ERROR
input kibz is not irred.


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Originally posted by zxling at 2010-05-25 10:30:48:

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