[Wien] mbj on Diamond
Saeid Jalali
sjalali at phys.ui.ac.ir
Thu Nov 11 05:18:06 CET 2010
Dear Prof. Klier,
You would look for brj.f as a keyword in the mailinglist, where the problem
(segmentation fault due to the "ir") and its solution were discussed.
You would either add "ir" to all calls in vxclm2.f, or just completely
remove the "ir" from brj.f.
Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-0311-793 2435
Office :+98-0311-793 4176
Fax No. :+98-0311-793 2409
E-mail :sjalali at phys.ui.ac.ir
:sjalali at sci.ui.ac.ir
:sjalali at mailaps.org
:saeid.jalali.asadabadi at gmail.com
:s_jalali_a at yahoo.com
Homepage :http://sci.ui.ac.ir/~sjalali
www :http://www.ui.ac.ir
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>-----Original Message-----
>From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-
>bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kamil Klier
>Sent: Thursday, November 11, 2010 6:37 AM
>To: A Mailing list for WIEN2k users
>Subject: *** SPAM *** [5.8] Re: [Wien] mbj on Diamond
>
>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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>>>>
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
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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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>>
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