[Wien] mbj on Diamond

Thu Nov 11 04:06:57 CET 2010

Please correct the typo "brj.j" to "brj.f". The query is not affected  
by this typographic slip.

Quoting Kamil Klier <kk04 at Lehigh.EDU>:

> Dear Prof. Blaha,
>
> Your attached brj.j triggers the following error message after a  
> crash  in our CFN-BNL environment:
>
> *******************************************************************************************************
> LAPW0 END
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> lapw0              000000000040A79E  brj_                       37  brj.f
> lapw0              000000000047338D  vxclm2_                   534  vxclm2.f
> lapw0              000000000047B565  xcpot1_                   365  xcpot1.f
> lapw0              00000000004393FA  MAIN__                   1696  lapw0.F
> lapw0              0000000000403A1C  Unknown               Unknown  Unknown
> libc.so.6          000000370E01D994  Unknown               Unknown  Unknown
> lapw0              0000000000403929  Unknown               Unknown  Unknown
> ********************************************************************************************************
>
> However, the file brj.j_current, which I am now attaching, does not   
> crash in the same runs, although the covergence is very slow.
>
> This prompts the questions:
>
> Q1:  What's wrong with the attached brj.f_current ?
>
> Q2:  For my curiosity, what does the parameter "ir" do ? [I have   
> attempted to trace it in vxclm2.f,also attached, where it is   
> referenced, but the calls to BRJ do not include ",ir" as you suggest]
>
> The runs involved are 128 atom supercells of ZnO with various  
> dopants.   The 'regular scf' converges well, the slow convergence  
> occurs in the  mBJ runs with option 28 in *in0 and 50 in *in0_grr,  
> even though the  PRATT option in *inm is used.
>
> I believe I have the latest version of WIEN2k, 10.2.
>
> Regards,
>
> Kamil Klier
>
> Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>
>> 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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