[Wien] energy oscillations in the scf cycle for the LDA+SO
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.be
Thu Jul 19 12:01:35 CEST 2007
> When I perform the calculation of GGA plus spin-orbit coupling with
>relativistic local orbitals (RLO) (GGA+SO+RLOs). II get energy
> oscillations in the scf cycle.The file of BiNiO3.stuct BiNiO3.inm
>BiNiO3.inso BiNiO3.in1 are followed.
>
>
>
Although it's giving you a hard time, on the average the charge distance
is decreasing, and especially the last few iterations look promising:
:DIS : CHARGE DISTANCE 0.0130261
:DIS : CHARGE DISTANCE 0.0128220
:DIS : CHARGE DISTANCE 0.0123142
:DIS : CHARGE DISTANCE 0.0106543
:DIS : CHARGE DISTANCE 0.0098973
Let it continue, it looks like it will converge. Probably the scf-cycle was jumping back and forth between several local minima, a frequent behaviour when LDA+U is used. As a consequence, most likely your converged result will not be unique...
Stefaan
>BiNiO3.struct
>
>
>Title s-o calc. M|| 1.00 1.00 0.00
>P 6 62 P
> RELA
> 10.450782 14.432286 10.210458 90.000000 90.000000 90.000000
>ATOM -1: X=0.03290000 Y=0.75000000 Z=0.99390000
> MULT= 4 ISPLIT= 8
> -1: X=0.46710000 Y=0.25000000 Z=0.49390000
> -1: X=0.96710000 Y=0.25000000 Z=0.00610000
> -1: X=0.53290000 Y=0.75000000 Z=0.50610000
>Bi1 NPT= 781 R0=.000100000 RMT= 2.32000 Z: 83.00000
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
>ATOM -2: X=0.00000000 Y=0.50000000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> -2: X=0.50000000 Y=0.50000000 Z=0.00000000
>Ni1 NPT= 781 R0=.000100000 RMT= 1.84000 Z: 28.00000
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
>ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> -3: X=0.50000000 Y=0.00000000 Z=0.00000000
>Ni1 NPT= 781 R0=.000100000 RMT= 1.84000 Z: 28.00000
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
>ATOM -4: X=0.49200000 Y=0.75000000 Z=0.07040000
> MULT= 4 ISPLIT= 8
> -4: X=0.00800000 Y=0.25000000 Z=0.57040000
> -4: X=0.50800000 Y=0.25000000 Z=0.92960000
> -4: X=0.99200000 Y=0.75000000 Z=0.42960000
>O 1 NPT= 781 R0=.000100000 RMT= 1.52000 Z: 8.00000
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
>ATOM -5: X=0.28200000 Y=0.53720000 Z=0.71810000
> MULT= 4 ISPLIT= 8
> -5: X=0.21800000 Y=0.46280000 Z=0.21810000
> -5: X=0.71800000 Y=0.46280000 Z=0.28190000
> -5: X=0.78200000 Y=0.53720000 Z=0.78190000
>O 2 NPT= 781 R0=.000100000 RMT= 1.52000 Z: 8.00000
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
>ATOM -6: X=0.71800000 Y=0.03720000 Z=0.28190000
> MULT= 4 ISPLIT= 8
> -6: X=0.78200000 Y=0.96280000 Z=0.78190000
> -6: X=0.28200000 Y=0.96280000 Z=0.71810000
> -6: X=0.21800000 Y=0.03720000 Z=0.21810000
>O 2 NPT= 781 R0=.000100000 RMT= 1.52000 Z: 8.00000
>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 4 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 1 A 1 so. oper. type orig. index
>-1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0-1 0.0000000
> 2 A 3
>-1 0 0 0.5000000
> 0-1 0 0.0000000
> 0 0 1 0.5000000
> 3 B 2
> 1 0 0 0.5000000
> 0 1 0 0.0000000
> 0 0-1 0.5000000
> 4 B 4
>
>BiNiO3.inm
>
>BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)
>0.001 mixing FACTOR for BROYD/PRATT scheme
>0.10 1.00 PW and CLM-scaling factors
>
>BiNiO3.inso
>
>
>WFFIL
> 4 1 1 llmax,ipr,kpot
> -10.0000 1.50000 emin,emax (output energy window)
> 1. 1. 0. direction of magnetization (lattice vectors)
> 1 number of atoms for which RLO is added
> 1 -6.19 0.005 atom number,e-lo,de (case.in1), repeat NX times
> 0 0 0 0 0 0 number of atoms for which SO is switch
>off; atoms
>
>BiNiO3.in1
>
>WFFIL (WFPRI, SUPWF)
> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>APW/LAPW)
> 1 0.30 0.000 CONT 0
> 1 -6.19 0.005 STOP 0
> 2 -1.54 0.010 CONT 0
> 2 0.30 0.000 CONT 0
> 0 -0.73 0.010 CONT 0
> 0 0.30 0.000 CONT 0
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>APW/LAPW)
> 0 0.30 0.000 CONT 1
> 0 -7.93 0.005 STOP 1
> 1 0.30 0.000 CONT 1
> 1 -4.96 0.005 STOP 1
> 2 0.30 0.010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>APW/LAPW)
> 0 0.30 0.000 CONT 1
> 0 -7.93 0.005 STOP 1
> 1 0.30 0.000 CONT 1
> 1 -4.96 0.005 STOP 1
> 2 0.30 0.010 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>APW/LAPW)
> 0 -1.55 0.010 CONT 1
> 0 0.30 0.000 CONT 1
> 1 0.30 0.000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>APW/LAPW)
> 0 -1.55 0.010 CONT 1
> 0 0.30 0.000 CONT 1
> 1 0.30 0.000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>APW/LAPW)
> 0 -1.55 0.010 CONT 1
> 0 0.30 0.000 CONT 1
> 1 0.30 0.000 CONT 1
>K-VECTORS FROM UNIT:4 -10.0 1.5 emin/emax window
>
>My precudure is :
>
>init_lapw
>initso_lapw (reset the BiNiO3.inso BiNiO3.in1)
>runsp_lapw -so -p
>
>% grep :ENE BiNiO3.scf
>:ENE : ********** TOTAL ENERGY IN Ry = -186623.382803
>:ENE : ********** TOTAL ENERGY IN Ry = -186628.001290
>:ENE : ********** TOTAL ENERGY IN Ry = -186627.812549
>:ENE : ********** TOTAL ENERGY IN Ry = -186627.402514
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.286796
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.943145
>:ENE : ********** TOTAL ENERGY IN Ry = -186622.383001
>:ENE : ********** TOTAL ENERGY IN Ry = -186622.452978
>:ENE : ********** TOTAL ENERGY IN Ry = -186621.985342
>:ENE : ********** TOTAL ENERGY IN Ry = -186621.120828
>:ENE : ********** TOTAL ENERGY IN Ry = -186621.074836
>:ENE : ********** TOTAL ENERGY IN Ry = -186620.955190
>:ENE : ********** TOTAL ENERGY IN Ry = -186622.583239
>:ENE : ********** TOTAL ENERGY IN Ry = -186622.541455
>:ENE : ********** TOTAL ENERGY IN Ry = -186622.314786
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.886359
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.325623
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.438751
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.891396
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.732268
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.298348
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.947538
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.918446
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.753336
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.211280
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.549357
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.269611
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.133249
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.831771
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.760389
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.582959
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.566729
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.560441
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.544649
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.536726
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.983248
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.508502
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.503659
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.076006
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.180553
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.123179
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.247368
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.909963
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.897595
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.799494
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.781600
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.716705
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.689383
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.700467
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.710105
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.719240
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.743239
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.707124
>:ENE : ********** TOTAL ENERGY IN Ry = -186625.120764
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.704809
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.652612
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.717324
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.672623
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.669714
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.646922
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.743594
>:ENE : ********** TOTAL ENERGY IN Ry = -186624.742975
>
>
>% grep :DIS BiNiO3.scf
>:DIS : CHARGE DISTANCE 1.0181000
>:DIS : CHARGE DISTANCE 0.9968722
>:DIS : CHARGE DISTANCE 0.9882123
>:DIS : CHARGE DISTANCE 0.9665207
>:DIS : CHARGE DISTANCE 1.2604561
>:DIS : CHARGE DISTANCE 1.2455249
>:DIS : CHARGE DISTANCE 0.7769973
>:DIS : CHARGE DISTANCE 1.0639533
>:DIS : CHARGE DISTANCE 0.9329922
>:DIS : CHARGE DISTANCE 0.6970238
>:DIS : CHARGE DISTANCE 0.6601213
>:DIS : CHARGE DISTANCE 0.6506936
>:DIS : CHARGE DISTANCE 0.5153021
>:DIS : CHARGE DISTANCE 0.5038434
>:DIS : CHARGE DISTANCE 0.4972542
>:DIS : CHARGE DISTANCE 0.3734336
>:DIS : CHARGE DISTANCE 0.3716065
>:DIS : CHARGE DISTANCE 0.3468580
>:DIS : CHARGE DISTANCE 0.3230650
>:DIS : CHARGE DISTANCE 0.2316003
>:DIS : CHARGE DISTANCE 0.1369597
>:DIS : CHARGE DISTANCE 0.1194694
>:DIS : CHARGE DISTANCE 0.1147074
>:DIS : CHARGE DISTANCE 0.0976551
>:DIS : CHARGE DISTANCE 0.0848002
>:DIS : CHARGE DISTANCE 0.0780924
>:DIS : CHARGE DISTANCE 0.0742115
>:DIS : CHARGE DISTANCE 0.0725648
>:DIS : CHARGE DISTANCE 0.0654284
>:DIS : CHARGE DISTANCE 0.0598865
>:DIS : CHARGE DISTANCE 0.0518600
>:DIS : CHARGE DISTANCE 0.0520832
>:DIS : CHARGE DISTANCE 0.0506887
>:DIS : CHARGE DISTANCE 0.0479119
>:DIS : CHARGE DISTANCE 0.0460951
>:DIS : CHARGE DISTANCE 0.0398173
>:DIS : CHARGE DISTANCE 0.0430136
>:DIS : CHARGE DISTANCE 0.0423333
>:DIS : CHARGE DISTANCE 0.0313821
>:DIS : CHARGE DISTANCE 0.0309726
>:DIS : CHARGE DISTANCE 0.1289511
>:DIS : CHARGE DISTANCE 0.0331951
>:DIS : CHARGE DISTANCE 0.0296766
>:DIS : CHARGE DISTANCE 0.0294277
>:DIS : CHARGE DISTANCE 0.0284906
>:DIS : CHARGE DISTANCE 0.0279183
>:DIS : CHARGE DISTANCE 0.0262471
>:DIS : CHARGE DISTANCE 0.0249702
>:DIS : CHARGE DISTANCE 0.0245096
>:DIS : CHARGE DISTANCE 0.0234415
>:DIS : CHARGE DISTANCE 0.0216110
>:DIS : CHARGE DISTANCE 0.0148042
>:DIS : CHARGE DISTANCE 0.0136538
>:DIS : CHARGE DISTANCE 0.0131242
>:DIS : CHARGE DISTANCE 0.0132817
>:DIS : CHARGE DISTANCE 0.0137746
>:DIS : CHARGE DISTANCE 0.0132059
>:DIS : CHARGE DISTANCE 0.0130261
>:DIS : CHARGE DISTANCE 0.0128220
>:DIS : CHARGE DISTANCE 0.0123142
>:DIS : CHARGE DISTANCE 0.0106543
>:DIS : CHARGE DISTANCE 0.0098973
>
>
>Could you give me some suggestion?
>
>Thank you in advance.
>
>Sincerely yours,
>
>Meng-Qiu Cai
>
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