I have been trying to optimize electronic structure of Mn2CoSn in L2 structure. Electronic structure can not reach to converged value. Whatever I have done to cure the problem were useless. Intriguingly, the problem is very persistent. here is my elk.in file.
Could you please share your experince with me regarding to the problem?
I'd like to hear back on this as well. I attempted a couple calculations for which the RMS change in KS pot remains at ~0.01, and the absolute change in total energy around ~0.001 One system this happens with is a spin-polarized calculation of LiFePO4. The spin-unpolarized calculation of this same material reaches a converged value fine.
I have yet another calculation that blows up with changes in these values decreasing and then increasing roughly monotonically.
I also have fruitlessly tried to address the issue.
Best,
RN
Last edit: Rob N 2014-02-03
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Sorry for late response. elk 1.4.22 version was used. Actually I have tried with a lower rgkmax to cure the problem before. I will switch to the new version as you suggest.
Best regards,
S.ipek
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757 total energy : -9889.92037080
758 total energy : -9889.93190066
759 total energy : -9889.84918167
760 total energy : -9889.93733305
761 total energy : -9889.91126453
762 total energy : -9889.96865860
763 total energy : -9889.86097615
764 total energy : -9889.89401119
765 total energy : -9889.92698298
766 total energy : -9889.94419808
767 total energy : -9889.89541613
768 total energy : -9889.89378222
769 total energy : -9889.87364380
770 total energy : -9889.91255402
771 total energy : -9889.93115023
772 total energy : -9889.87629206
773 total energy : -9889.94573995
774 total energy : -9889.82512988
775 total energy : -9889.93987413
776 total energy : -9889.90163259
777 total energy : -9889.89478002
778 total energy : -9889.90621087
779 total energy : -9889.88889097
780 total energy : -9889.91150933
781 total energy : -9889.95067051
782 total energy : -9889.88020148
783 total energy : -9889.89648282
784 total energy : -9889.89480227
785 total energy : -9889.94704224
786 total energy : -9889.85831237
787 total energy : -9889.96356180
788 total energy : -9889.86336961
789 total energy : -9889.89854499
790 total energy : -9889.91510799
791 total energy : -9889.90281958
792 total energy : -9889.92375097
793 total energy : -9889.77933851
794 total energy : -9889.97703164
795 total energy : -9889.89530311
796 total energy : -9889.89068209
797 total energy : -9889.93099665
798 total energy : -9889.87902683
799 total energy : -9889.94157211
800 total energy : -9889.89679018
I am looking forward to hearing from you.
Best
ipek
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Dear Users;
I have been trying to optimize electronic structure of Mn2CoSn in L2 structure. Electronic structure can not reach to converged value. Whatever I have done to cure the problem were useless. Intriguingly, the problem is very persistent. here is my elk.in file.
Could you please share your experince with me regarding to the problem?
tasks
0
spinpol
.true.
spinorb
.true.
gmaxvr
15.0
nwrite
1
rgkmax
10.0
bfieldc
0.0 0.0 -2.0
reducebf
0.85
maxscl
800
swidth
0.001
xctype
20
primcell
.true.
nempty
40
scale
11.45
avec
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
atoms
3
'Mn.in'
2
0.0 0.0 0.0
0.50 0.50 0.50
'Co.in'
1
0.25 0.25 0.25
'Sn.in'
1
0.75 0.75 0.75
ngridk
12 12 12
I'd like to hear back on this as well. I attempted a couple calculations for which the RMS change in KS pot remains at ~0.01, and the absolute change in total energy around ~0.001 One system this happens with is a spin-polarized calculation of LiFePO4. The spin-unpolarized calculation of this same material reaches a converged value fine.
I have yet another calculation that blows up with changes in these values decreasing and then increasing roughly monotonically.
I also have fruitlessly tried to address the issue.
Best,
RN
Last edit: Rob N 2014-02-03
Hi Semran,
The instability might come from the extremely large rgkmax. rgkmax=8.0 should be fine.
Which version of elk do you use? Have you tried the latest? Have you tried the Broyden mixer in the latest version?
Markus
Hi Markus,
Sorry for late response. elk 1.4.22 version was used. Actually I have tried with a lower rgkmax to cure the problem before. I will switch to the new version as you suggest.
Best regards,
S.ipek
Semran,
Any luck on this?
Hi Rob;
ı have been trying to optimize the electronic structure fruitlessly.Sorry for the late response. Here is my elk.in
/******
tasks
0
spinpol
.true.
spinorb
.true.
nwrite
1
rgkmax
9.0
bfieldc
0.0 0.0 -2.0
reducebf
0.85
maxscl
800
plot1d
5 400
0.5000000000 -0.5000000000 -0.2500000000 W
0.5000000000 0.0000000000 0.0000000000 L
0.0000000000 0.0000000000 0.0000000000 ~G
0.5000000000 -0.5000000000 0.0000000000 X
0.5000000000 -0.5000000000 -0.2500000000 W
dos
1000 150 0
swidth
0.001
xctype
20
primcell
.true.
mixtype
3
nempty
20
scale
11.45
avec
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
atoms
3
'Mn.in'
2
0.25 0.25 0.25
0.50 0.50 0.50
'Co.in'
1
0.0 0.0 0.0
'Sn.in'
1
0.75 0.75 0.75
I have used the elk-2.2.10.
Here is the last few lines of my INFO.OUT file.
757 total energy : -9889.92037080
758 total energy : -9889.93190066
759 total energy : -9889.84918167
760 total energy : -9889.93733305
761 total energy : -9889.91126453
762 total energy : -9889.96865860
763 total energy : -9889.86097615
764 total energy : -9889.89401119
765 total energy : -9889.92698298
766 total energy : -9889.94419808
767 total energy : -9889.89541613
768 total energy : -9889.89378222
769 total energy : -9889.87364380
770 total energy : -9889.91255402
771 total energy : -9889.93115023
772 total energy : -9889.87629206
773 total energy : -9889.94573995
774 total energy : -9889.82512988
775 total energy : -9889.93987413
776 total energy : -9889.90163259
777 total energy : -9889.89478002
778 total energy : -9889.90621087
779 total energy : -9889.88889097
780 total energy : -9889.91150933
781 total energy : -9889.95067051
782 total energy : -9889.88020148
783 total energy : -9889.89648282
784 total energy : -9889.89480227
785 total energy : -9889.94704224
786 total energy : -9889.85831237
787 total energy : -9889.96356180
788 total energy : -9889.86336961
789 total energy : -9889.89854499
790 total energy : -9889.91510799
791 total energy : -9889.90281958
792 total energy : -9889.92375097
793 total energy : -9889.77933851
794 total energy : -9889.97703164
795 total energy : -9889.89530311
796 total energy : -9889.89068209
797 total energy : -9889.93099665
798 total energy : -9889.87902683
799 total energy : -9889.94157211
800 total energy : -9889.89679018
I am looking forward to hearing from you.
Best
ipek
Can you please try without using mixtype 3? I think it is too aggresive