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