[Wien] Differences in band character plotting using two methods under rotated local basis
pluto
pluto at physics.ucdavis.edu
Sun Oct 27 11:20:50 CET 2024
Dear Prof. Blaha, dear All,
I am not sure if my calculation has converged, there are mixed messages
in the case.dayfile. Could you please comment. See the details below.
I have been converging a slab with GGA+U, few lines from :log file:
...
> (runsp) options: -so -I -i 999 -p -ec 0.0001 -cc 0.001 -orb
Sat Oct 26 05:39:17 PM CEST 2024> (x) lapw0 -p
Sat Oct 26 05:40:18 PM CEST 2024> (x) lapw1 -up -p
Sat Oct 26 05:43:13 PM CEST 2024> (x) lapw1 -dn -p
Sat Oct 26 05:46:09 PM CEST 2024> (x) lapwso -up -orb -p
...
The end of case.dayfile looks like this (it was maybe 40 iterations):
...
> mixer -orb (06:06:57) 3.420u 0.185s 0:02.82 127.6% 0+0k
> 86512+78640
io 0pf+0w
:ENERGY convergence: 0 0.0001 .0001040450000000
:CHARGE convergence: 1 0.001 -.0000106
:STRESS convergence: 0 0.0 0 YY
ec cc fc and str_conv 1 1 1 1
> stop
case.inm file:
MSR1 0.0 YES (BROYD/PRATT, BG charge (-1 for core hole), norm)
0.20 mixing FACTOR for BROYD/PRATT scheme
1.00 1.00 PW and CLM-scaling factors
9999 8 idum, HISTORY
STIFFER # or STIFFER uncomment for difficult problems
grep :CHA case.dayfile (last few iterations):
...
:CHARGE convergence: 0 0.001 .0048237
:CHARGE convergence: 0 0.001 .0044449
:CHARGE convergence: 0 0.001 .0028108
:CHARGE convergence: 0 0.001 .0014243
:CHARGE convergence: 0 0.001 .0015755
:CHARGE convergence: 0 0.001 .0013724
:CHARGE convergence: 0 0.001 .0013406
:CHARGE convergence: 0 0.001 .0010563
:CHARGE convergence: 0 0.001 .0016005
:CHARGE convergence: 1 0.001 -.0000106
grep :ENE case.dayfile:
...
:ENERGY convergence: 0 0.0001 .0005607050000000
:ENERGY convergence: 0 0.0001 .0002020800000000
:ENERGY convergence: 0 0.0001 .0004164300000000
:ENERGY convergence: 0 0.0001 .0004324250000000
:ENERGY convergence: 0 0.0001 .0001763200000000
:ENERGY convergence: 1 0.0001 .0000370650000000
:ENERGY convergence: 1 0.0001 .0000447900000000
:ENERGY convergence: 0 0.0001 .0001070100000000
:ENERGY convergence: 0 0.0001 .0001040450000000
grep :ENE case.scf (all lines):
:ENE : *WARNING** TOTAL ENERGY IN Ry = -1048683.73704366
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.40051607
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.34761349
:ENE : *WARNING** TOTAL ENERGY IN Ry = -1048695.11863654
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.32056134
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.28314917
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.24383602
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.50534222
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.25097582
:ENE : ********** TOTAL ENERGY IN Ry = -1048684.63930787
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.26055195
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.99469574
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.21899353
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.23172412
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.32330200
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.19861317
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.26999865
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.17305130
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.16711566
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.16621250
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.17135665
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.17152212
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.16346687
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.16234785
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.16126446
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.16012521
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15916888
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15767788
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15728954
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15760263
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15800679
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15760771
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15739082
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15706684
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15705251
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15702261
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15699277
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15711470
:ENE : ********** TOTAL ENERGY IN Ry = -1048683.15715778
grep :MM case.scf (last iteration, atom 9 is Mn):
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.55484
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00193
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00213
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00001
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.01638
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 0.01655
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.00063
:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.00010
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 0.00029
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 4.69303
:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.01471
:MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.01509
:MMI012: MAGNETIC MOMENT IN SPHERE 12 = 0.00005
:MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.00049
:MMI014: MAGNETIC MOMENT IN SPHERE 14 = 0.00046
:MMI015: MAGNETIC MOMENT IN SPHERE 15 = 0.00075
:MMI016: MAGNETIC MOMENT IN SPHERE 16 = -0.00001
:MMI017: MAGNETIC MOMENT IN SPHERE 17 = 0.00071
:MMI018: MAGNETIC MOMENT IN SPHERE 18 = -0.02927
:MMI019: MAGNETIC MOMENT IN SPHERE 19 = -0.02905
:MMI020: MAGNETIC MOMENT IN SPHERE 20 = -0.00055
:MMI021: MAGNETIC MOMENT IN SPHERE 21 = -0.00054
:MMI022: MAGNETIC MOMENT IN SPHERE 22 = 0.00011
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 9.96283
case.inorb:
1 1 0 nmod, natorb, ipt
PRATT 1.0
9 1 2 index of atom, number of l, l
1 nsic 0..AMF, 1..SIC, 2..HFM
0.392 0 U J (Ry)
Best,
Lukasz
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