[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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