Dear Prof. P. Blaha and users,
Thank you very much for your reply.
The job failed in the 1st iteration itself. However, LAPW0 and LAPW1 ENDS
successfully for the 1st iteration. But the eigen values corresponds to
LAPW1 are not printed in case.scf1 using 12.1. But, When I stopped the
calculation in the first iteration after LAPW1 END using 11.1 version, it
prints eigen values.
Here I gave the case.scf1 of the two versions (12.1 and 11.1) of same
compound.
*output of case.scf1 using 12.1:*
K= 0.00000 0.00000 0.00000 1
:RKM : MATRIX SIZE 429LOs: 36 RKM= 6.96 WEIGHT= 1.00 PGR:
EIGENVALUES ARE:
********************************************************
:KPT : NUMBER OF K-POINTS: 45
*output of case.scf1 using 11.1*:
K= 0.00000 0.00000 0.00000 1
:RKM : MATRIX SIZE 473LOs: 36 RKM= 6.96 WEIGHT= 1.00 PGR:
EIGENVALUES ARE:
:EIG00001: -1.6898027 -1.6758041 -1.3960105 -1.3940516
-0.8205742
:EIG00006: -0.7942918 -0.6024596 -0.6024596 -0.5845062
-0.5825610
:EIG00011: -0.5825610 -0.5702513 -0.0748293 -0.0664489
-0.0625476
:EIG00016: -0.0625476 -0.0202695 -0.0202695 0.0288059
0.0527320
:EIG00021: 0.0527320 0.1018643 0.1018643 0.1060363
0.5065079
:EIG00026: 0.5631077 0.6238785 0.6298403 0.6487253
0.6860901
:EIG00031: 0.7157405 0.7612291 0.7612291 0.7680134
0.8013418
:EIG00036: 0.8013418 0.8911569 0.9299060 0.9410994
0.9888646
:EIG00041: 0.9888646 1.0058722 1.0058722 1.0533066
1.0533066
:EIG00046: 1.0635228 1.0772185 1.0804822 1.0868166
1.0982718
:EIG00051: 1.0982718 1.1537972 1.2434591 1.2434591
1.2550324
:EIG00056: 1.2550324 1.3172408 1.3347544 1.3767220
1.3930606
:EIG00061: 1.3930606 1.4057590 1.4484745 1.5276483
1.5661058
:EIG00066: 1.6270777 1.7415053 1.7415053 1.7917379
1.7917379
:EIG00071: 1.7930053 1.8705100 1.8928270 1.9223032
1.9816030
:EIG00076: 1.9816030 2.0131842 2.0131842 2.0281236
2.0281236
:EIG00081: 2.0526675 2.0586714 2.0662402 2.0802007
2.0820694
:EIG00086: 2.1728763 2.1757031 2.3125330 2.3272525
2.3320313
:EIG00091: 2.3320313 2.3670852 2.3670852
********************************************************
:KPT : NUMBER OF K-POINTS: 45
Does this is the reason for job failure in the 1st iteration ? Thanks in
advance ..
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