[Wien] Ghost band come from large charge fluctuation

liyh lyhua at fudan.edu.cn
Tue Mar 1 02:36:43 CET 2005


Dear Peter Blaha,

     this is the :NEC value:
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1536.000001535.95764   1.00003
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 1536.000001535.41182   1.00038
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 1536.000001536.00000   1.00000
I also try it as you said, using PRATT and a very small mixing, but it still 
failed. I found for a superlattice including 36 atoms, when we use PRATT and 0.01 mixing 
parameters, we still can get a converged result, but for 48 atoms's superlattice it failed
even we set the parameter to 0.00001. 

       CHARGES OF MIXED CHARGE DENSITY
:CTO  : TOTAL   INTERSTITIAL CHARGE= 77.6541151
:CTO001: TOTAL   CHARGE IN SPHERE  1 = 29.5825617
:CTO002: TOTAL   CHARGE IN SPHERE  2 = 29.5924148
:CTO003: TOTAL   CHARGE IN SPHERE  3 = 29.5924470
:CTO004: TOTAL   CHARGE IN SPHERE  4 = 29.5924483
:CTO005: TOTAL   CHARGE IN SPHERE  5 = 29.5924481
:CTO006: TOTAL   CHARGE IN SPHERE  6 = 29.5924468<-----------Ga atoms
:CTO007: TOTAL   CHARGE IN SPHERE  7 = 29.5924478
:CTO008: TOTAL   CHARGE IN SPHERE  8 = 29.5924478
:CTO009: TOTAL   CHARGE IN SPHERE  9 = 29.5924468
:CTO010: TOTAL   CHARGE IN SPHERE 10 = 29.5924479
:CTO011: TOTAL   CHARGE IN SPHERE 11 = 29.5924480
:CTO012: TOTAL   CHARGE IN SPHERE 12 = 29.5924447
:CTO013: TOTAL   CHARGE IN SPHERE 13 = 31.1870081
:CTO014: TOTAL   CHARGE IN SPHERE 14 = 31.1872275
:CTO015: TOTAL   CHARGE IN SPHERE 15 = 31.1872292
:CTO016: TOTAL   CHARGE IN SPHERE 16 = 31.1872294<------------As atoms
:CTO017: TOTAL   CHARGE IN SPHERE 17 = 31.1872285
:CTO018: TOTAL   CHARGE IN SPHERE 18 = 31.1872293
:CTO019: TOTAL   CHARGE IN SPHERE 19 = 31.1872294
:CTO020: TOTAL   CHARGE IN SPHERE 20 = 31.1872286
:CTO021: TOTAL   CHARGE IN SPHERE 21 = 31.1872295
:CTO022: TOTAL   CHARGE IN SPHERE 22 = 31.1872295
:CTO023: TOTAL   CHARGE IN SPHERE 23 = 31.1872273
:CTO024: TOTAL   CHARGE IN SPHERE 24 = 31.1869264 <---------------this is the interface
:CTO025: TOTAL   CHARGE IN SPHERE 25 = 29.5849268
:CTO026: TOTAL   CHARGE IN SPHERE 26 = 29.5750684
:CTO027: TOTAL   CHARGE IN SPHERE 27 = 29.5750397
:CTO028: TOTAL   CHARGE IN SPHERE 28 = 29.5750407
:CTO029: TOTAL   CHARGE IN SPHERE 29 = 29.5750407
:CTO030: TOTAL   CHARGE IN SPHERE 30 = 29.5750387
:CTO031: TOTAL   CHARGE IN SPHERE 31 = 29.5750390<-----------------Ga atoms
:CTO032: TOTAL   CHARGE IN SPHERE 32 = 29.5750394
:CTO033: TOTAL   CHARGE IN SPHERE 33 = 29.5750390
:CTO034: TOTAL   CHARGE IN SPHERE 34 = 29.5750402
:CTO035: TOTAL   CHARGE IN SPHERE 35 = 29.5750401
:CTO036: TOTAL   CHARGE IN SPHERE 36 = 29.5750407
:CTO037: TOTAL   CHARGE IN SPHERE 37 = 31.1743202
:CTO038: TOTAL   CHARGE IN SPHERE 38 = 31.1741124
:CTO039: TOTAL   CHARGE IN SPHERE 39 = 31.1741121
:CTO040: TOTAL   CHARGE IN SPHERE 40 = 31.1741109
:CTO041: TOTAL   CHARGE IN SPHERE 41 = 31.1741089
:CTO042: TOTAL   CHARGE IN SPHERE 42 = 31.1741084
:CTO043: TOTAL   CHARGE IN SPHERE 43 = 31.1741084<----------------As atoms
:CTO044: TOTAL   CHARGE IN SPHERE 44 = 31.1741090
:CTO045: TOTAL   CHARGE IN SPHERE 45 = 31.1741110
:CTO046: TOTAL   CHARGE IN SPHERE 46 = 31.1741122
:CTO047: TOTAL   CHARGE IN SPHERE 47 = 31.1741130
:CTO048: TOTAL   CHARGE IN SPHERE 48 = 31.1743926
	
One side of this superlattice is compressed and the another side is expanded. We can find the charge of these two sides are different, so it will induce a large charge fluctuation. 
By the way, when we ask the core level converged to 0.00001Ry which parameters are important.

Yonghua 
 


>Do NOT use -in1new; but use the original in1(c) file! The ghostbands 
>are most likely because of improper energy parameters (-in1new is an 
>option which one should use ONLY near the final scf).
>With PRATT and a small mixing the scf must not diverge.
>Is :NEC01 correct ?
>
>>                .................        
>>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ga
>>           OVERALL ENERGY PARAMETER IS   -0.0007
>>           OVERALL BASIS SET ON ATOM IS LAPW
>>           E( 0)=   -0.1030
>>              APW+lo
>>           E( 0)=   -0.5440
>>              LOCAL ORBITAL
>>           E( 1)=    0.1200
>>              APW+lo
>>           E( 1)=   -0.5300
>>              LOCAL ORBITAL
>>           E( 2)=    0.1200
>>              APW+lo
>>           E( 2)=   -0.7130
>>              LOCAL ORBITAL 
>> ..................................
>>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  As
>>           OVERALL ENERGY PARAMETER IS   -0.0007
>>           OVERALL BASIS SET ON ATOM IS LAPW
>>           E( 0)=   -0.0420
>>              APW+lo
>>           E( 0)=   -0.5320
>>              LOCAL ORBITAL
>>           E( 1)=    0.0940
>>              APW+lo
>>           E( 2)=    0.0470
>>              APW+lo
>>           E( 2)=   -2.2980
>>              LOCAL ORBITAL
>> ............................................
>>        K=   0.00000   0.00000   0.00000            1
>> :RKM  : MATRIX SIZE 4429LOs: 792  RKM= 7.00  WEIGHT= 1.00  PGR:
>>        EIGENVALUES ARE:
>>         -2.7433474   -2.7431768   -2.7431768   -2.7420130   -2.7420130
>>         -2.7326936   -2.7324469   -2.7324469   -2.7312467   -2.7312467
>>         -2.7300525   -2.7300085   -2.7300085   -2.7287968   -2.7287967
>>         -2.6952517   -2.6950644   -2.6950644   -2.6939024   -2.6939024
>>         -2.6915573   -2.6914734   -2.6914734   -2.6902141   -2.6902141
>>         -2.6380089   -2.6378341   -2.6378341   -2.6366109   -2.6366109  <-----As 3d(-2.7--- -1.7)
>>         -2.6307358   -2.6306405   -2.6306405   -2.6294444   -2.6294444        El=-2.29
>>         -2.5701874   -2.5699363   -2.5699363   -2.5687394   -2.5687394
>> 
>>         -2.5448468   -2.5447474   -2.5447474   -2.5435526   -2.5435526
>>         -2.4752486   -2.4752021   -2.4752021   -2.4739306   -2.4739306
>>         -2.4330375   -2.4327828   -2.4327828   -2.4316496   -2.4316496
>>         -2.3610463   -2.3610384   -2.3610384   -2.3597561   -2.3597561
>>         -2.3016877   -2.3016785   -2.3016785   -2.3004509   -2.3004509
>>         -2.2449789   -2.2448014   -2.2448014   -2.2435894   -2.2435894
>>         -2.1724769   -2.1724326   -2.1724326   -2.1712203   -2.1712203
>>         -2.1199731   -2.1199391   -2.1199391   -2.1186647   -2.1186647
>> 
>>         -2.0367174   -2.0365472   -2.0365472   -2.0353862   -2.0353861
>>         -1.9885085   -1.9885085   -1.9883856   -1.9871598   -1.9871598
>>         -1.9134396   -1.9134396   -1.9133645   -1.9121696   -1.9121696
>>         -1.8832318   -1.8831874   -1.8831874   -1.8819215   -1.8819215
>>         -1.8256205   -1.8256126   -1.8256126   -1.8243857   -1.8243857
>>         -1.8090128   -1.8089888   -1.8089888   -1.8077115   -1.8077115
>>         -1.7640895   -1.7640810   -1.7640810   -1.7628624   -1.7628624
>>         -1.7597053   -1.7597053   -1.7595772   -1.7583481   -1.7583481
>> 
>>         -1.1803019   -1.1745726   -1.1728348   -1.1728348   -1.1689268
>>         -1.1689268   -1.1661294   -1.1661294   -1.1619556   -1.1619556
>>         -1.1603716   -1.1545904   -1.1545904   -1.1481634   -1.1481634
>>         -1.1405540   -1.1319026   -1.1319026   -1.1253180   -1.1253180<------------Ga 3d(-1.17---- -0.53)
>>         -1.1153949   -1.1097725   -1.1097724   -1.1032379   -1.1032379                El=-0.71
>>         -1.0873363   -1.0774549   -1.0774549   -1.0746084   -1.0707801
>>         -1.0707801   -1.0436705   -1.0409026   -1.0357421   -1.0357421
>>         -1.0291190   -1.0291190   -1.0228871   -1.0123914   -1.0123914
>> 
>>         -1.0112487   -1.0058416   -1.0058416   -0.9813694   -0.9660938
>>         -0.9467778   -0.9412180   -0.9412180   -0.9364906   -0.9346377
>>         -0.9346377   -0.9227757   -0.9227757   -0.9193048   -0.9163658
>>         -0.9163658   -0.9101156   -0.8543591   -0.8276364   -0.8205872
>> ................................................
>> I think in this situation it is not good to use the atoms charge density as 
>> initail charge density, but I dont know how to do with it. Are there 
>> any body have some suggest with it?
>>  
>> Yonghua
>> 
>> Fudan university of China
>> 
>> 
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>
>
>                                      P.Blaha
>--------------------------------------------------------------------------
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
>--------------------------------------------------------------------------
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>.

= = = = = = = = = = = = = = = = = = = =
			

        致
礼!
 
				 
        liyh
        lyhua at fudan.edu.cn
          2005-03-01





More information about the Wien mailing list