[Wien] mbj on Diamond

[Peter Blaha]

Hi,
No, use the attached one.

Note: it has one more parameter (ir), thus the calling in vxclm2.f
should also be modified and   ",ir"   should be added to all calls.

Best regards

Am 06.11.2010 14:59, schrieb Kamil Klier:
> Dear Prof. Blaha,
>
> Is the brj.f file referred to in this e-mail (attached as brj.f_new) one that should replace any previous brj.f files (for example, attached as brj.f_old)?
>
> Regards,
>
> Kamil Klier
>
> Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>
>> Hi,
>> After I got the struct file, I could verify the problem.
>>
>> As expected, it is again in the SRC_lapw0/brj.f subroutine,
>> where one has to find the root of a function.
>>
>> For strange densities this is numerically non-trivial.
>>
>> The problem at the nucleus of heavy elements was solved before, but
>> here is the problem in the interstitial, when rho is very small and
>> also grad-rho, tau and laplace-rho are sufficiently small.
>>
>> Then the required functions are "nearly" zero (lt. 10^-6) for a range
>> of x=10-30; but using x=30 produces a V-xc potential of -100 Ry,
>> which is the reason for your "Eigenvalues below zero".
>>
>> When such problems occur again, please check also case.output0.
>> The Fourier coefficients of Vxc must "converge", i.e. (0 0 0) should be
>> order one, while (0 0 30) should be order 10^-5 .
>>
>> The attached subroutine brj.f should fix these problems (at least your case converges
>> smoothly).
>>
>> Dear All,
>>
>>
>>
>> We are performing the mbj calculations for a carbon based compound. According to the usersguide there are three SCF cycles for mbj calculations: first a regular calculations
>> within LDA/GGA (we use the PBE-GGA here), second one more cycle run_lapw ?NI ?i 1 , and third the mbj run after changing the potential energy functional indxc=28 in case.in0 and
>> index=50 in case.in0_grr.
>>
>> Here we call the regular SCF cycles C1.scf, second one-more SCF cycle as C2.scf, and the third the mbj as cycle C3.scf.
>>
>> The first regular cycle and the second run_lapw ?NI ?i 1 are converged smoothly. However, the third mbj cycle is stopped at lapw2 in its second iteration.
>>
>> We analyzed the problem to find the source of the error. The result is given below, where the C2.scf line refers to the last :ITE of the second one more SCF cycle, and the
>> C3.scf refers to the first :ITE of the third mbj run:
>>
>>
>>
>> C2.scf::NTO033: TOTAL CHARGE IN SPHERE 1 = 3.9781366
>>
>> C3.scf::NTO033: TOTAL CHARGE IN SPHERE 1 = 2.4250427
>>
>>
>>
>> C2.scf::CTO033: TOTAL CHARGE IN SPHERE 1 = 3.9781254
>>
>> C3.scf::CTO033: TOTAL CHARGE IN SPHERE 1 = 3.9470631
>>
>>
>>
>> C2.scf::DIS : CHARGE DISTANCE ( 0.0000355 for atom 33 spin 1) 0.0000136
>>
>> C3.scf::DIS : CHARGE DISTANCE ( 1.8978668 for atom 25 spin 1) 1.5016586
>>
>>
>>
>> C2.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE 366.00000 365.98257 1.00005
>>
>> C3.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE 366.00000 365.98171 1.00005
>>
>>
>>
>> C2.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.21390
>>
>> C3.scf::FER : F E R M I - ENERGY(TETRAH.M.)= -1.44751
>>
>>
>>
>> The result clearly shows that there is a jump in :NTO, :DIS, and :FER (But in :CTO) after changing the functional to index=28.
>>
>>
>>
>> --
>>
>> 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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-- 

                                       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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