[Wien] wien2k

[Peter Blaha]

Specific to the two problems you mentioned: While it is possible, that 
small differences occur due to code improvements, most of the time the 
reason is simple:

You, or the authors of that paper, have done something wrong.

a) You do not say which material you investigate, but I guess that your 
structure definition (case.struct) is wrong. At least this is most of 
the time the reason for such reports. But since we don't know the 
details, I can only speculate ....

b) A gap of 1.2 or 1.0 is at least similar. The differences can stem from:
i) volume (eg. experimental vs. theoretically optimized vol ???
ii) optical gap vs. fundamental gap, direct vs. indirect gap (see 
previous discussions in the mailing list, the optical gap can be larger 
than the fundamental one)
iii) either you or the authors of that paper quote a wrong number. Next 
to :GAP in the scf file there is a warning: if you use a proper k-mesh.
One always has to check this :GAP value and compare it vs. a detailed 
bandstructure plot, identifying the position of VBM and CBM. If the scf 
k-mesh is course or does not contain Gamma (shifted mesh), the quoted 
:GAP may be too large.
iv) different xc-functional ?

> On 2/11/2017 3:10 AM, Rajneesh Chaurasiya wrote:
>> Dear Wien2k user,
>>
>> can any one tell me, how to check that wien2k is installed properly or
>> not...because when i am trying reproduce data of published paper then
>> it gives QTLB -error, segmentation fault error, Cannot allocate array
>> - overflow on array size and many more..
>> what will be the possible cases for these error ...while i am using
>> the same lattice parameter, RMT and other input parameter mention in
>> the published paper..
>>
>> one more doubt related to the properties ....one author has been
>> published the paper one particular material and reported band gap
>> value of 1.2eV but i found 1eV while i am using the same input
>> parameter reported in published paper..
>>
>> these all above papers used wien2k code to compute the properties...
>>
>>
>> What will be the possible reason?????
>>
>> --
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Research Scholar
>> IIT Jodhpur, India
>> Mob. No. +91-9584499697
>>               +91-7610950803
>
>
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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