<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1544359088818_6201"><span><br></span></div><div id="yui_3_16_0_ym19_1_1544359088818_6266"><span><br></span></div><div id="yui_3_16_0_ym19_1_1544359088818_6267" dir="ltr"><span>Dear Dr. Tran</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_6671"><span><br></span></div><div dir="ltr"><span>I have a follow up question about the script you have provided for DOS. <br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_6672"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_6674"><span id="yui_3_16_0_ym19_1_1544359088818_6673">I am not clear how to use it. I usually do DOS as a batch job submission to the queue in our computer system. ( all the steps submit through a script) So after gllb, what I should do for DOS with gllb values included? <br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_6675"><span><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_6677"><span id="yui_3_16_0_ym19_1_1544359088818_6676">Can I do this manually by shifting the conduction band minimum obtained from PBE calculation by a value of delta_x ?</span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544359088818_6676"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544359088818_6676"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_6796"><span id="yui_3_16_0_ym19_1_1544359088818_6676">Thank you</span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1544359088818_6676"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1544359088818_6797"><span id="yui_3_16_0_ym19_1_1544359088818_6676">Shyam</span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: times new roman, new york, times, serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda <kcsdayananda@yahoo.com> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv0286277267"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;"><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544330983368_9349"><span>Dear Dr. Tran <br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544330983368_9350"><span><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544330983368_9351"><span><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544330983368_9352"><span>Thank you very much. I got it.</span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544330983368_9353"><span><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544330983368_9354"><span><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544330983368_9355"><span><br clear="none"></span></div> <div class="yiv0286277267qtdSeparateBR"><br clear="none"><br clear="none"></div><div class="yiv0286277267yqt6859833568" id="yiv0286277267yqt60148"><div class="yiv0286277267yahoo_quoted" style="display:block;"> <div style="font-family:times new roman, new york, times, serif;font-size:16px;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div dir="ltr"><font size="2" face="Arial"> On Saturday, December 8, 2018 6:39 PM, shaymlal dayananda <kcsdayananda@yahoo.com> wrote:<br clear="none"></font></div> <br clear="none"><br clear="none"> <div class="yiv0286277267y_msg_container"><div id="yiv0286277267"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;"><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9179"><span>Dear Dr. Tran</span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9459"><span><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9233"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268">Thank you very much for your instructions!</span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9269"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9454"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268">I tried with MgO case. With it I could get delta_x following the steps below. But still I couldn't get correct all the steps in userguide. Please have a look below and let me know whether I am doing correct or what is wrong.<br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10365"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9457"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9634">1. r</span><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9635">un_lapw -i 50 -ec 0.0001"</span></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9636"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9637">2. save_lapw PBE</span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9638"><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9739"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9741">3 changed the MgO.in0 >>>> as you said, the top line changed to </span><br clear="none"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9639">TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)</span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9742"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9639"><br clear="none"></span></div></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9640"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9641">4. cp $WIENROOT/SRC-templates/template.in_vresp MgO.inm_vresp</span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9642"><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9697"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9643">5. run_lapw -gllb -i 150 <br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9886"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9643">6. save_lapw GLLB</span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9887"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9643">7 run_deltagllb_lapw</span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10012"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9643"><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10008"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9643">This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it crashed.</span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10125"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9643"><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10204"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9643"><br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10178" clear="none">[ADC@login2 MgO]$ run_deltagllb_lapw<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10179" clear="none"> LAPW0 END<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10180" clear="none"> LAPW1 END<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10181" clear="none"> LAPW2 END<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10182" clear="none"> CORE END<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10183" clear="none"> MIXER END<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10184" clear="none"> MIXER END<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10185" clear="none">ec cc and fc_conv 0 1 1<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10186" clear="none"><br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10187" clear="none">> energy in SCF NOT CONVERGED<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10188" clear="none"> LAPW2 END<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10189" clear="none">0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10190" clear="none"> LAPW0 END<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10191" clear="none">1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10192" clear="none">[ADC@login2 MgO]$ x lapw2 -all X Y<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10193" clear="none">forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10194" clear="none">Image PC Routine Line Source<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10195" clear="none">lapw2 00000000004888FE Unknown Unknown Unknown<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10196" clear="none">lapw2 00000000004B1648 Unknown Unknown Unknown<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10197" clear="none">lapw2 0000000000456579 MAIN__ 330 lapw2_tmp_.F<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10198" clear="none">lapw2 00000000004046AE Unknown Unknown Unknown<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10199" clear="none">libc.so.6 00002AAD499612E0 Unknown Unknown Unknown<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10200" clear="none">lapw2 00000000004045AA Unknown Unknown Unknown<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10201" clear="none">0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10202" clear="none">error: command /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def failed<br id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10203" clear="none"><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10326"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9643"><br clear="none"></span></div></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9595"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><br clear="none"></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9926"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10678">I am not clear whether we have to run "</span><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10679">x lapw2 -all X Y" and x lapw0 after the "rundeltagllb_lapw". Please clear this.</span></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10836"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10679"><br clear="none"></span></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_11009"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10679"><br clear="none"></span></span></div><div dir="ltr"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10679">Also please let me know whether it is okay to do this delta_x correction including -so and -orb options included.?</span></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_11010"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10679"><br clear="none"></span></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_11011"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10679">Thank you</span></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_11012"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10679"><br clear="none"></span></span></div><div dir="ltr" id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_11013"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_9268"><span id="yiv0286277267yui_3_16_0_ym19_1_1544315038133_10679">Shayam<br clear="none"></span></span></div> <div class="yiv0286277267qtdSeparateBR"><br clear="none"><br clear="none"></div><div class="yiv0286277267yahoo_quoted" style="display:block;"> <div style="font-family:times new roman, new york, times, serif;font-size:16px;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"> <div class="yiv0286277267yqt7431399358" id="yiv0286277267yqt02036"><div dir="ltr"><font size="2" face="Arial"> On Friday, December 7, 2018 4:34 PM, "tran@theochem.tuwien.ac.at" <tran@theochem.tuwien.ac.at> wrote:<br clear="none"></font></div> <br clear="none"><br clear="none"> <div class="yiv0286277267y_msg_container"><div dir="ltr">Hi,<br clear="none"><br clear="none">For me your TiC example works (mixer does not crash).<br clear="none">Maybe try again in a new directory. Beside<br clear="none">this, you should correct a few things in your steps:<br clear="none"><br clear="none">1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic.<br clear="none">2) For the GLLB-SC calculation, the first line of case.in0 should be<br clear="none">TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)<br clear="none">3) use also -ec 0.0001 when running the GLLB-SC calculation<br clear="none">4) For metals (like TiC) run_deltagllb_lapw is useless because the<br clear="none">discontinuity is zero.<br clear="none"><br clear="none">F. Tran<br clear="none"><br clear="none">On Friday 2018-12-07 22:14, shaymlal dayananda wrote:<br clear="none"><br clear="none">>Date: Fri, 7 Dec 2018 22:14:39<br clear="none">>From: shaymlal dayananda <<a rel="nofollow" shape="rect" ymailto="mailto:kcsdayananda@yahoo.com" target="_blank" href="mailto:kcsdayananda@yahoo.com">kcsdayananda@yahoo.com</a>><br clear="none">>Reply-To: A Mailing list for WIEN2k users <<a rel="nofollow" shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>To: A Mailing list for WIEN2k users <<a rel="nofollow" shape="rect" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br clear="none">>Subject: Re: [Wien] GLLB-SC potential<div class="yiv0286277267yqt7852382974" id="yiv0286277267yqtfd02010"><br clear="none">><br clear="none">>Dear Dr. Tran or any developer/user<br clear="none">><br clear="none">>I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method"<br clear="none">>section. I followed the following steps with TiC structure.<br clear="none">><br clear="none">>1. After creating the structure, I initialized the structure and did "runsp_lapw -i 100 -ec 0.0001"<br clear="none">>2. save_lapw PBE<br clear="none">>3 changed the TiC.in0 >>>> added VX_GLLBSC and VC_PBE for EX and EC switches<br clear="none">>4. cp $WIENROOT/SRC-templates/template.in_vresp TiC.inm_vresp<br clear="none">>5. runsp_lapw -gllb -i 150<br clear="none">><br clear="none">><br clear="none">><br clear="none">>But this creates an error as opied below:<br clear="none">><br clear="none">>TiC-GLLB]$ run_deltagllb_lapw -sp<br clear="none">> LAPW0 END<br clear="none">> LAPW1 END<br clear="none">> LAPW1 END<br clear="none">> LAPW2 END<br clear="none">> LAPW2 END<br clear="none">> CORE END<br clear="none">> CORE END<br clear="none">> MIXER END<br clear="none">>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br clear="none">>Image PC Routine Line Source<br clear="none">>mixer 000000000050CD7D Unknown Unknown Unknown<br clear="none">>mixer 000000000050AC17 Unknown Unknown Unknown<br clear="none">>mixer 00000000004C56B4 Unknown Unknown Unknown<br clear="none">>mixer 00000000004C54C6 Unknown Unknown Unknown<br clear="none">>mixer 000000000046D906 Unknown Unknown Unknown<br clear="none">>mixer 0000000000474EF0 Unknown Unknown Unknown<br clear="none">>Unknown 00002B017319EE90 Unknown Unknown Unknown<br clear="none">>mixer 0000000000427A23 setn_ 1 setn.f<br clear="none">>mixer 0000000000415CDE MAIN__ 1287 mixer.F<br clear="none">>mixer 000000000040316E Unknown Unknown Unknown<br clear="none">>libc.so.6 00002B0177CC82E0 Unknown Unknown Unknown<br clear="none">>mixer 000000000040306A Unknown Unknown Unknown<br clear="none">><br clear="none">>> stop error<br clear="none">>ERROR status<br clear="none">><br clear="none">><br clear="none">><br clear="none">>I couldn't figure out how to solve this. I couldn't find any online resource for this and please let me know why this happens and how to solve it.<br clear="none">><br clear="none">>I have wien2k 18.2 installed.<br clear="none">><br clear="none">>Thank you<br clear="none">><br clear="none">><br clear="none">><br clear="none">><br clear="none">>On Sunday, November 25, 2018 11:12 AM, "<a rel="nofollow" shape="rect" ymailto="mailto:tran@theochem.tuwien.ac.at" target="_blank" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>" <<a rel="nofollow" shape="rect" ymailto="mailto:tran@theochem.tuwien.ac.at" target="_blank" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br clear="none">><br clear="none">><br clear="none">>Dear WIEN2k users,<br clear="none">><br clear="none">>For those who are interested in the GLLB-SC potential for<br clear="none">>the calculation of the band gap, I attached a modified<br clear="none">>version of the script run_deltagllb_lapw (used for the<br clear="none">>calculation of the discontinuity). It is necessary to use<br clear="none">>this new version of the script if the band structure or DOS<br clear="none">>is calculated just after run_deltagllb_lapw was executed,<br clear="none">>otherwise the results (for the BS or DOS) will be wrong.<br clear="none">><br clear="none">>For more details about the GLLB-SC potential, see the<br clear="none">>user's guide or our recent paper:<br clear="none">><a rel="nofollow" shape="rect" target="_blank" href="https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802">https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802</a><br clear="none">><br clear="none">>F. Tran<br clear="none">>_______________________________________________<br clear="none">>Wien mailing list<br clear="none">><a rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none">><a rel="nofollow" shape="rect" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">>SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none">><br clear="none">><br clear="none">><br clear="none">></div></div><div class="yiv0286277267yqt7852382974" id="yiv0286277267yqtfd99066">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a rel="nofollow" shape="rect" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br clear="none"><br clear="none"></div></div> </div> </div> </div></div></div></div><br clear="none"><br clear="none"></div> </div> </div> </div></div></div></div></div><br><br></div> </div> </div> </div></div></body></html>