error message (***wrn in cstate...no convergence for nclr= 26 j= 5)

Posted on : August 28, 2020 (Fri) 17:48:10

by Changhoon Lee

Dear all
I got error when i tried to calculate the following system (SrFe12)19) in which i will consider various magnetic structure in the future. Please let me know what should i do to release the this error.

Thanks

Best regards, Changhoon Lee

Error message

***wrn in cstate...no convergence for nclr= 26 j= 5
0.00000 0.00000 0.00000 0.00000 0.00002 0.00013
0.00057 0.00224 0.00772 0.02297 0.05874 0.13005
0.08723 0.00832 0.08198 0.34284 0.77179 1.26758
1.65608 1.75209 1.46108 0.87123 0.26553 0.00651
0.32043 1.09974 1.88603 2.12376 1.57895 0.61536
0.01863 0.37289 1.45420 2.27783 1.97784 0.79350
0.01194 0.60784 1.95136 2.34778



My input file


c----------------------LiCoO2--------------------------------
go data/1
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
trc 11.11823892, 3.915561,1.00,90,90,120
c aux
c 1.000000 0.000000 0.000000
c -0.500000 0.866025 0.000000
c 0.000000 0.000000 3.915562
c 11.11823892
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
c 0.001 1.0 sra vwn mag init
0.001 1.0 sra mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 1 300 0.03
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Sr 1 0 0.000 2 38 100
Fe2 1 0 0.000 2 26 100
Fe1 1 0 0.000 2 26 100
O 1 0 0.000 2 8 100
c------------------------------------------------------------
c natm
64
c------------------------------------------------------------
c atmicx atmtyp
0.666667 0.333333 0.250000 Sr
0.333333 0.666667 0.750000 Sr
0.000000 0.000000 0.000000 Fe2
0.000000 0.000000 0.500000 Fe2
0.000000 0.000000 0.250000 Fe1
0.000000 0.000000 0.750000 Fe1
0.333333 0.666667 0.027180 Fe1
0.666667 0.333333 0.527180 Fe1
0.666667 0.333333 0.972820 Fe1
0.333333 0.666667 0.472820 Fe1
0.333333 0.666667 0.190910 Fe1
0.666667 0.333333 0.690910 Fe1
0.666667 0.333333 0.809090 Fe1
0.333333 0.666667 0.309090 Fe1
0.168860 0.337720 0.890830 Fe1
0.662280 0.831140 0.890830 Fe1
0.168860 0.831140 0.890830 Fe1
0.831140 0.662280 0.390830 Fe1
0.337720 0.168860 0.390830 Fe1
0.831140 0.168860 0.390830 Fe1
0.337720 0.168860 0.109170 Fe1
0.831140 0.662280 0.109170 Fe1
0.831140 0.168860 0.109170 Fe1
0.662280 0.831140 0.609170 Fe1
0.168860 0.337720 0.609170 Fe1
0.168860 0.831140 0.609170 Fe1
0.000000 0.000000 0.651400 O
0.000000 0.000000 0.848600 O
0.000000 0.000000 0.348600 O
0.000000 0.000000 0.151400 O
0.666667 0.333333 0.055300 O
0.333333 0.666667 0.555300 O
0.333333 0.666667 0.944700 O
0.666667 0.333333 0.444700 O
0.636100 0.818000 0.250000 O
0.182000 0.818100 0.250000 O
0.818100 0.636100 0.750000 O
0.363900 0.182000 0.750000 O
0.818000 0.181900 0.750000 O
0.181900 0.363900 0.250000 O
0.156400 0.312800 0.052520 O
0.687200 0.843600 0.052520 O
0.156400 0.843600 0.052520 O
0.843600 0.687200 0.552520 O
0.312800 0.156400 0.552520 O
0.843600 0.156400 0.552520 O
0.312800 0.156400 0.947480 O
0.843600 0.687200 0.947480 O
0.843600 0.156400 0.947480 O
0.687200 0.843600 0.447480 O
0.156400 0.312800 0.447480 O
0.156400 0.843600 0.447480 O
0.503900 0.007800 0.150920 O
0.992200 0.496100 0.150920 O
0.503900 0.496100 0.150920 O
0.496100 0.992200 0.650920 O
0.007800 0.503900 0.650920 O
0.496100 0.503900 0.650920 O
0.007800 0.503900 0.849080 O
0.496100 0.992200 0.849080 O
0.496100 0.503900 0.849080 O
0.992200 0.496100 0.349080 O
0.503900 0.007800 0.349080 O
0.503900 0.496100 0.349080 O
c------------------------------------------------------------