Skip to Content.
Sympa Menu

forum - [abinit-forum] Cu energy

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

[abinit-forum] Cu energy


Chronological Thread 
  • From: Enrico <enrico.avenati@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] Cu energy
  • Date: Tue, 1 Apr 2008 15:17:28 +0200

Hi,
i'm running ground state calculation of Cu FCC with abinit v.5.3.4
I did LDA (icx=1) GGA (ixc=11) and got two completely different result!

One LDA (according with some VASP calculation) etotal - .51046456 Ha,
the second GGA much much bigger etotal -42.71596 Ha.

Same input obviously, i changed the pseudopotential and IXC, that's all.
LDA 29cu.1.hgh pseudo
GGA 29-Cu.GGA.fhi

Here follow the input
#UNIT CELL
acell 3*3.6148 Angstr
rprim 0.0 0.5 0.5 # Real space PRIMitive translations
0.5 0.0 0.5
0.5 0.5 0.0
ntypat 1
znucl 29
natom 1 # atom per cell
typat 1 # this atom is of type 1 ( ntypat 1) in this case Cu
xred
0.0 0.0 0.0

#RECIPROCAL SPACE INTEGRETION
kptopt 1
nshiftk 4 # shiftk=4 particular efficient for FCC
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
ngkpt 6 6 6
nband 18
tsmear 0.02
occopt 4

#PLANE WAVES
ecut 20

#SCF PROCEDURE
nstep 30
ixc 11
toldfe 1.0d-7

If could help me thanks a lot



Archive powered by MHonArc 2.6.16.

Top of Page