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Wien 97 Input Generation


Specify Case

Name:

Sample struct files:

al2o3.struct
b12.struct
bi.struct
cab6.struct
cd16te15sb.struct
cd8te7sb.struct
coo.struct
cos2.struct
cr2o3.struct
crb2.struct
gaas.struct
fe001_2x2_co.struct
fe001.struct
fe2p.struct
fe4n.struct
fecl2.struct
fef2.struct
ferrocen.struct
in2o3.struct
mos2.struct
si111.struct
tellur.struct
ybco7.struct
yfe2.struct


Paste / edit struct file:




LAPW Initialization


Type of Initialization

Full initialization
Correction / refinement (run DSTART only)

NN

Specify nn-bondlength factor (usually 2):



LSTART

Select the exchange correlation potential:


LSDA: Local Spin Density Approximation
GGA: Perdew-Wang 91
GGA: Perdew-Burke-Ernzerhof 96

Select energy to separate core and valence states (-6.0 Ry recommended):

KGEN

Enter number of k-points in unit cell:

Output form: Short Long
Add inversion (if allowed)? yes no
Shift k-point mesh (if allowed)? yes no


DSTART
Spin polarized calculation?     yes no