[Wien] energy oscillations in the scf cycle for the LDA+SO
蔡 孟秋
caimengqiu at hotmail.com
Thu Jul 19 12:08:16 CEST 2007
Dear Stefaan Cottenier :
Thank your help.
When I perform GGA+SO+U calculation, I also get the energy
oscillations.
:ENE : ********** TOTAL ENERGY IN Ry = -186623.185747
:ENE : ********** TOTAL ENERGY IN Ry = -186624.269786
:ENE : ********** TOTAL ENERGY IN Ry = -186623.924840
:ENE : ********** TOTAL ENERGY IN Ry = -186623.081881
:ENE : ********** TOTAL ENERGY IN Ry = -186621.243743
:ENE : ********** TOTAL ENERGY IN Ry = -186621.248313
:ENE : ********** TOTAL ENERGY IN Ry = -186620.764222
:ENE : ********** TOTAL ENERGY IN Ry = -186620.728332
:ENE : ********** TOTAL ENERGY IN Ry = -186619.542272
:ENE : ********** TOTAL ENERGY IN Ry = -186620.627796
:ENE : ********** TOTAL ENERGY IN Ry = -186620.984962
:ENE : ********** TOTAL ENERGY IN Ry = -186620.913926
:ENE : ********** TOTAL ENERGY IN Ry = -186620.416348
:ENE : ********** TOTAL ENERGY IN Ry = -186621.648630
:ENE : ********** TOTAL ENERGY IN Ry = -186621.207058
:ENE : ********** TOTAL ENERGY IN Ry = -186621.231094
:ENE : ********** TOTAL ENERGY IN Ry = -186621.418583
:ENE : ********** TOTAL ENERGY IN Ry = -186623.255852
:ENE : ********** TOTAL ENERGY IN Ry = -186623.663753
:ENE : ********** TOTAL ENERGY IN Ry = -186624.444810
:ENE : ********** TOTAL ENERGY IN Ry = -186623.793210
:ENE : ********** TOTAL ENERGY IN Ry = -186624.193688
:ENE : ********** TOTAL ENERGY IN Ry = -186625.457206
:ENE : ********** TOTAL ENERGY IN Ry = -186625.026018
:ENE : ********** TOTAL ENERGY IN Ry = -186624.364168
:ENE : ********** TOTAL ENERGY IN Ry = -186623.582656
:ENE : ********** TOTAL ENERGY IN Ry = -186623.505774
:ENE : ********** TOTAL ENERGY IN Ry = -186623.509499
:ENE : ********** TOTAL ENERGY IN Ry = -186623.489530
:ENE : ********** TOTAL ENERGY IN Ry = -186623.470529
:ENE : ********** TOTAL ENERGY IN Ry = -186639.705551
:ENE : ********** TOTAL ENERGY IN Ry = -186629.479349
:ENE : ********** TOTAL ENERGY IN Ry = -186623.509152
:ENE : ********** TOTAL ENERGY IN Ry = -186623.523021
:ENE : ********** TOTAL ENERGY IN Ry = -186623.525723
:ENE : ********** TOTAL ENERGY IN Ry = -186623.531685
:ENE : ********** TOTAL ENERGY IN Ry = -186623.747646
:ENE : ********** TOTAL ENERGY IN Ry = -186624.654778
:ENE : ********** TOTAL ENERGY IN Ry = -186624.698149
:ENE : ********** TOTAL ENERGY IN Ry = -186624.597989
:ENE : ********** TOTAL ENERGY IN Ry = -186626.016493
:ENE : ********** TOTAL ENERGY IN Ry = -186625.976421
:ENE : ********** TOTAL ENERGY IN Ry = -186625.751501
:ENE : ********** TOTAL ENERGY IN Ry = -186625.709003
:ENE : ********** TOTAL ENERGY IN Ry = -186625.679653
:ENE : ********** TOTAL ENERGY IN Ry = -186625.674980
:ENE : ********** TOTAL ENERGY IN Ry = -186625.662261
:ENE : ********** TOTAL ENERGY IN Ry = -186625.665542
:ENE : ********** TOTAL ENERGY IN Ry = -186625.650969
:ENE : ********** TOTAL ENERGY IN Ry = -186625.615201
:ENE : ********** TOTAL ENERGY IN Ry = -186625.613323
BiNiO3.inorb :
1 2 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
2 1 2 iatom nlorb, lorb
3 1 2 iatom nlorb, lorb
2 nsic 0..AFM, 1..SIC, 2..HFM
0.515 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and
J=0
0.515 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and
J=0
BiNiO3.indmc
-9. Emin cutoff energy
2 number of atoms for which density matrix is
calculated
2 1 2 index of 1st atom, number of L's, L1
3 1 2 index of 1st atom, number of L's, L1
0 0 r-index, (l,s)index
Sincerely yours,
Cai
>From: Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>
>Reply-To: A Mailing list for WIEN2k users
<wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] energy oscillations in the scf cycle for the LDA+SO
>Date: Thu, 19 Jul 2007 12:01:35 +0200
>
>
> > 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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> >
> >
>
>
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