[Wien] energy oscillations in the scf cycle for the LDA+SO
蔡 孟秋
caimengqiu at hotmail.com
Thu Jul 19 11:56:28 CEST 2007
Dear wien2k user:
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.
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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