[Smeagol-discuss] Charge losing during transport calculation of bulk

[Ivan Rungger]

Hello Ilia,
 
  can you rerun the scattering region with
DM.MixSCF1                     T
MixHamiltonian                 T
ReadHamiltonian                T

Maybe for testing you can reduce the number of kpoints to 4x4 (you'd 
have to rerun the leads as well with e.g. 4x4x40).

Cheers,

Ivan

Ilia Sivkov wrote:
> On 10/09/2012 02:04 PM, Ilia Sivkov wrote:
>> Hello everyone.
>>
>> I have a problem of  transport calculation throw the bulk.
>>
>> At first I performed bulk calculation. It showed good result of DOS, 
>> so it means, that this calculation is correct.
>> But when I started to calculate transport, then I saw a losing of big 
>> part of system charge.
>> And the charge is lost from scattering region. PDOS of scattering 
>> region atoms is 0 for all energies.
>>
>> I tested transport throw a bulk of different systems (Pt, Ni). And 
>> the result is the same.
>> So I can conclude that problem not in the input or system settings, 
>> because non transport calculation gives correct result.
>>
>> The form of electrostatic potential also point out to the this 
>> problem: in the scattering part there is a big potential barrier (or 
>> well) insist of sinusoidal oscillating.(attached)
>>
>> What might be the problem?
>>
>> Part of CHR file
>> #######################
>>  negf: iter    Charge      Bias [V]   Temperatu
>> negf:      1  120.00000    0.00000    0.00063 Ry
>> negf:      2  113.22348    0.00000    0.00063 Ry
>> negf:      3   79.14007    0.00000    0.00063 Ry
>> negf:      4   79.17123    0.00000    0.00063 Ry
>> negf:      5   79.17123    0.00000    0.00063 Ry
>> negf:      6   79.17122    0.00000    0.00063 Ry
>>
>> ######################
>> Part of buffer.out
>> ######################
>>  iscf   Eharris(eV)      E_KS(eV)   FreeEng(eV)    dHmax    dDmax Ef(eV)
>>     1    -9354.5185    -9307.6968    -9307.6968  0.91274  0.91274 
>> 0.00000
>>     2     1054.1154    -8801.6176    -8801.6176 23.61867  0.89132 
>> 0.00000
>>     3     7746.0599     7767.5218     7767.5218110.73891  0.47309 
>> 0.00000
>>     4     7771.5320     7771.5311     7771.5311  0.03890  0.00001 
>> 0.00000
>>     5     7771.5338     7771.5312     7771.5312  0.03077  0.00001 
>> 0.00000
>>  ....
>>    34     7771.5318     7771.5318     7771.5318  0.00086  0.00000 
>> 0.00000
>>    35     7771.5318     7771.5318     7771.5318  0.00085  0.00000 
>> 0.00000
>>    36     7771.5318     7771.5318     7771.5318  0.00085  0.00000 
>> 0.00000
>> ....
>>
>> #####################
>> Here I attached input files of bulk and transport calculations
>
>
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