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--- band_structure [2012/11/30 09:51]
dani
+++ band_structure [2012/11/30 10:16]
dani
@@ Line 194: / Line 194: @@
   mv salida Vol.dat
   ##------------------------------------------------------------------------------------------##
+In the 1º start of the script "vol.sh" takes 10 points between 5-6:
+{{:bulk-si-10.png|}}
+In the 2º start of the script "vol.sh" takes 40 points between the minimum of the 1º start
+{{:si-bulk-40.png|}}
+The scripts uses the parameter rescal in fireball.in and unitary positions and lattice vectors with 2 atoms/cell
+to obtain the kpts points we used xeo:
+{{:xeo-menu-kpts.png|}}
+{{:xeo-kpts.png|}}
+The bulk mudulus can be calculed also with xeo (Utilities->Bulk modulus), in the in line command:
+  $ xeo -Bulk Vol.dat zincblende
+  E_min =     -214.35239    eV
+  a_min =        5.43719    angs
+  Volumen =       40.18518 ang**3
+  Bulk modulus =      100.79399  GPa

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