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- From: jinhong zhang <zhangjinhong2009@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Warning about nkpt
- Date: Tue, 28 Jul 2009 09:53:59 +0800
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Dear Gonze,
I have the same problem as Turan. I think we just transformed the example trf1_5 to our system, and abinit showed the warnings. Here is the input file of my calculation:
###################################################################
ndtset 3
#Ground state calculation
kptopt1 1
tolvrs1 1.0d-18
iscf1 5
#Response Function calculation : d/dk
rfelfd2 2
rfdir2 1 1 1
nqpt2 1
qpt2 0.0 0.0 0.0
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-22
#Response Function calculation : electric field perturbation and phonons
rfphon3 1
rfatpol3 1 14
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0.0 0.0 0.0
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-8
iscf3 5
######################################################################
#Common input variables
acell 9.8714073946E+00 9.8714073946E+00 9.8714073946E+00
rprim 6.5892813006E-01 0.0000000000E+00 7.5220590228E-01
-3.2946406503E-01 5.7064849990E-01 7.5220590228E-01
-3.2946406503E-01 -5.7064849990E-01 7.5220590228E-01
ntypat 2
znucl 5 15
natom 14
typat 1 1 1 1 1 1 1 1 1 1 1 1 2 2
xred 9.8681163371E-01 9.8681163371E-01 6.7355821209E-01
9.8681163371E-01 6.7355821209E-01 9.8681163371E-01
6.7355821209E-01 9.8681163371E-01 9.8681163371E-01
1.3188366291E-02 1.3188366291E-02 3.2644178791E-01
1.3188366291E-02 3.2644178791E-01 1.3188366291E-02
3.2644178791E-01 1.3188366291E-02 1.3188366291E-02
8.1548228141E-01 8.1548228141E-01 2.8351227459E-01
8.1548228141E-01 2.8351227459E-01 8.1548228141E-01
2.8351227459E-01 8.1548228141E-01 8.1548228141E-01
1.8451771859E-01 1.8451771859E-01 7.1648772541E-01
1.8451771859E-01 7.1648772541E-01 1.8451771859E-01
7.1648772541E-01 1.8451771859E-01 1.8451771859E-01
4.0541330162E-01 4.0541330162E-01 4.0541330162E-01
5.9458669838E-01 5.9458669838E-01 5.9458669838E-01
nband 40
ixc 1 # LDA Teter Pade parametrization
ecut 14
#Definition of the k-point grid
ngkpt 8 8 8
nshiftk 1
shiftk 0.5 0.5 0.5
nstep 2000
diemac 12.0.
##########################################################################
Please give some advice. Thanks
Fan
2009/7/21 Xavier Gonze <xavier.gonze@uclouvain.be>
Dear Turan,
It seems that you are not doing your calculation at Gamma only ...
But without more information, it is hard to comment more. You should
follow the netiquette ...
http://www.abinit.org/community/netiquette , point 3.1
X.
On 21 Jul 2009, at 04:49, Turan Birol wrote:
Dear Abiniters,
I am doing a response function calculation for an ionic crystal at
Gamma, and so far following the steps in response function tutorial
have been pretty much enough. However, there is a question that
troubles me: When a dataset gets the wave function from a previous
dataset, the following warning is generated:
-------
hdr_check: WARNING -
input nkpt= 72 not equal disk file nkpt= 10
(...)
hdr_check: WARNING -
Restart of self-consistent calculation need translated wavefunctions.
Indeed, critical differences between current calculation and
restart file have been detected in:
* the number, position, or weight of k-points
* the format of wavefunctions (istwfk)
-------
Well, the number of k points' being different is a natural result of
using diffrent kptopt, and I believe I really do not need the
translated wavefunctions since I am doing my calculation at Gamma. So
I don't see anything wrong but the warning persists, even for the
tutorial example trf1_5 . I just wanted to see what you'd think: Do
you think there is a problem, or does it look safe to ignore this
error.
Thanks,
Turan.
- [abinit-forum] Warning about nkpt, Turan Birol, 07/21/2009
- Re: [abinit-forum] Warning about nkpt, matthieu verstraete, 07/21/2009
- Re: [abinit-forum] Warning about nkpt, Xavier Gonze, 07/21/2009
- Re: [abinit-forum] Warning about nkpt, jinhong zhang, 07/28/2009
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