<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Peter,<br>I compared it with the last original brj.f. You really made substantial changes. Thank you very much for your nice effort on brj.f.<br><br>I recompiled the lapw0 replacing your new brj.f file. But, unfortunately, our case stopped at the first cycle with the following error in lapw0: <br><br> LAPW0 END<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>lapw0
000000000040AA28 brj_ 46 brj.f<br>lapw0 0000000000479D44 vxclm2_ 534 vxclm2.f<br>lapw0 0000000000482859 xcpot1_ 365 xcpot1.f<br>lapw0 000000000043A7D7 MAIN__ 1696
lapw0.F<br>lapw0 0000000000403D3C Unknown Unknown Unknown<br>libc.so.6 000000350A41EB1D Unknown Unknown Unknown<br>lapw0 0000000000403C39 Unknown Unknown Unknown<br><br>We run the mbj for diamond, and found that the problem is not only for our case. It stops with the above error for any other simple cases.<br><br>I again copied the old brj.f and recompile the lapw0, and fond that it works properly for the diamond and the other simple cases, but for our
case.<br><br>Any comments will be highly appreciated.<br>Thank you again,<br>With my best regards for you,<br>Saeid.<br><br><br><br><br><br>--- On <b>Fri, 10/15/10, Peter Blaha <i><pblaha@theochem.tuwien.ac.at></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Peter Blaha <pblaha@theochem.tuwien.ac.at><br>Subject: Re: [Wien] mbj on Diamond<br>To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br>Date: Friday, October 15, 2010, 4:38 AM<br><br><div class="plainMail">Hi,<br>After I got the struct file, I could verify the problem.<br><br>As expected, it is again in the SRC_lapw0/brj.f subroutine,<br>where one has to find the root of a function.<br><br>For strange densities this is numerically non-trivial.<br><br>The problem at the nucleus of heavy elements was solved before, but<br>here is the problem in the interstitial, when rho is very small
and<br>also grad-rho, tau and laplace-rho are sufficiently small.<br><br>Then the required functions are "nearly" zero (lt. 10^-6) for a range<br>of x=10-30; but using x=30 produces a V-xc potential of -100 Ry,<br>which is the reason for your "Eigenvalues below zero".<br><br>When such problems occur again, please check also case.output0.<br>The Fourier coefficients of Vxc must "converge", i.e. (0 0 0) should be<br>order one, while (0 0 30) should be order 10^-5 .<br><br>The attached subroutine brj.f should fix these problems (at least your case converges<br>smoothly).<br><br>Dear All,<br><br><br><br>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.<br><br>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.<br><br>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.<br><br>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:<br><br><br><br>C2.scf::NTO033: TOTAL CHARGE IN SPHERE 1 = 3.9781366<br><br>C3.scf::NTO033: TOTAL CHARGE IN SPHERE 1 = 2.4250427<br><br><br><br>C2.scf::CTO033: TOTAL CHARGE IN SPHERE 1 = 3.9781254<br><br>C3.scf::CTO033: TOTAL CHARGE IN
SPHERE 1 = 3.9470631<br><br><br><br>C2.scf::DIS : CHARGE DISTANCE ( 0.0000355 for atom 33 spin 1) 0.0000136<br><br>C3.scf::DIS : CHARGE DISTANCE ( 1.8978668 for atom 25 spin 1) 1.5016586<br><br><br><br>C2.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE 366.00000 365.98257 1.00005<br><br>C3.scf::NEC01: NUCLEAR AND ELECTRONIC CHARGE 366.00000 365.98171 1.00005<br><br><br><br>C2.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.21390<br><br>C3.scf::FER : F E R M I - ENERGY(TETRAH.M.)= -1.44751<br><br><br><br>The result clearly shows that there is a jump in :NTO, :DIS, and :FER (But in :CTO) after changing the functional to
index=28.<br><br><br><br>-- <br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: <a ymailto="mailto:blaha@theochem.tuwien.ac.at" href="/mc/compose?to=blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>--------------------------------------------------------------------------<br></div><br>-----Inline Attachment Follows-----<br><br><div class="plainMail">_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at"
href="/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div></blockquote></td></tr></table><br>