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- From: kxyhu@yahoo.com.cn
- To: forum@abinit.org
- Subject: distorted BaTiO3
- Date: Mon, 13 Oct 2003 17:44:28 +0200
hello,
I use ABINIT calculate the total energy of distorted BaTiO3.
But the second derivatives of total energy with respect to atomic
displacements
vibrates according to ecut. I have ecut change from 20 hartree to 65
hartree.
the pseudopotentials are 56ba.psp.mod ,22ti.psp.mod ,8o.psp.mod
Furthermore the second derivatives of total energy with respect to atomic
displacements
changes much if ecut changes a little.
What is the reason ?
This is my input files:
ndtset 10
kptopt 1
toldfe 1.0d-7
acell1 7.44921843687375 7.21921843687375 7.44921843687375
acell2 7.44921843687375 7.29921843687375 7.44921843687375
acell3 7.44921843687375 7.44921843687375 7.44921843687375
acell4 7.44921843687375 7.59921843687375 7.44921843687375
acell5 7.44921843687375 7.67921843687375 7.44921843687375
acell6 7.44921843687375 7.21921843687375 7.44921843687375
acell7 7.44921843687375 7.29921843687375 7.44921843687375
acell8 7.44921843687375 7.44921843687375 7.44921843687375
acell9 7.44921843687375 7.59921843687375 7.44921843687375
acell10 7.44921843687375 7.67921843687375 7.44921843687375
angdeg 90 90 90
ixc 3
iscf 5
ntype 3
znucl 56 22 8
natom 5
type 1 2 3 3 3
xcart1
0 0 0.000845630730194739
3.72460921843687 3.60960921843688 3.75035717497121
0 3.60960921843688 3.71163664770497
3.72460921843687 0 3.70354376598927
3.72460921843687 3.60960921843688 -0.0129725388709248
xcart2
0 0 0.000845630730194739
3.72460921843687 3.64960921843688 3.75035717497121
0 3.64960921843688 3.71163664770497
3.72460921843687 0 3.70354376598927
3.72460921843687 3.64960921843688 -0.0129725388709248
xcart3
0 0 0.000845630730194739
3.72460921843687 3.72460921843687 3.75035717497121
0 3.72460921843687 3.71163664770497
3.72460921843687 0 3.70354376598927
3.72460921843687 3.72460921843687 -0.0129725388709248
xcart4
0 0 0.000845630730194739
3.72460921843687 3.79960921843688 3.75035717497121
0 3.79960921843688 3.71163664770497
3.72460921843687 0 3.70354376598927
3.72460921843687 3.79960921843688 -0.0129725388709248
xcart5
0 0 0.000845630730194739
3.72460921843687 3.83960921843688 3.75035717497121
0 3.83960921843688 3.71163664770497
3.72460921843687 0 3.70354376598927
3.72460921843687 3.83960921843688 -0.0129725388709248
xcart6
0 0 0
3.72460921843687 3.60960921843688 3.72460921843687
0 3.60960921843688 3.72460921843687
3.72460921843687 0 3.72460921843687
3.72460921843687 3.60960921843688 0
xcart7
0 0 0
3.72460921843687 3.60960921843688 3.72460921843687
0 3.60960921843688 3.72460921843687
3.72460921843687 0 3.72460921843687
3.72460921843687 3.60960921843688 0
xcart8
0 0 0
3.72460921843687 3.60960921843688 3.72460921843687
0 3.60960921843688 3.72460921843687
3.72460921843687 0 3.72460921843687
3.72460921843687 3.60960921843688 0
xcart9
0 0 0
3.72460921843687 3.60960921843688 3.72460921843687
0 3.60960921843688 3.72460921843687
3.72460921843687 0 3.72460921843687
3.72460921843687 3.60960921843688 0
xcart10
0 0 0
3.72460921843687 3.60960921843688 3.72460921843687
0 3.60960921843688 3.72460921843687
3.72460921843687 0 3.72460921843687
3.72460921843687 3.60960921843688 0
# ecut 20
# ecut 30
# ecut 30.5
# ecut 32.5
# ecut 35
# ecut 40
# ecut 45.0
# ecut 50
# ecut 55
ecut 65
kptrlatt
6 0 0
0 6 0
0 0 6
nstep 300
diemac 5.0
- distorted BaTiO3, kxyhu, 10/13/2003
- Re: [abinit-forum] distorted BaTiO3, mmikami, 10/14/2003
- <Possible follow-up(s)>
- Re: distorted BaTiO3, mmikami, 10/15/2003
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