Re: [Wien] error in mBJ
I should have given more details in my previous email. What is technically a problem with vacuum is to calculate c using the average of grad(rho)/rho in the unit cell, because this average has no real meaning when there is vacuum. The solution is to manually choose a fixed value of c. Are the results reliable or not is another question that is difficult to answer in advance. This depends on the chosen value of c. A good choice for c may (or may not) be the value that is obtained for the bulk system that is the most related to your layered systems. On Monday 2018-09-10 14:59, mitra narimani wrote: Date: Mon, 10 Sep 2018 14:59:56 From: mitra narimani Reply-To: A Mailing list for WIEN2k users To: wien Subject: [Wien] error in mBJ Thank you for your response. But I have some questions? you say that the mBJ is not technologically appropriate for monolayers or nanolayers with vacuum. Are the results of mBJ for these cases unreliable? If we remove case.in0_grr and correct the value in case.grr, are the results unreliable again?And if your response is positive so what is the appropriate exchange correlation potential for these cases? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in mBJ
Thank you for your response. But I have some questions? you say that the mBJ is not technologically appropriate for monolayers or nanolayers with vacuum. Are the results of mBJ for these cases unreliable? If we remove case.in0_grr and correct the value in case.grr, are the results unreliable again?And if your response is positive so what is the appropriate exchange correlation potential for these cases? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in mBJ
Hi, For technical reasons, the mBJ method can not really be used for systems with vacuum. See this for more details: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03199.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09181.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13354.html FT On Sunday 2018-09-09 21:51, mitra narimani wrote: Date: Sun, 9 Sep 2018 21:51:54 From: mitra narimani Reply-To: A Mailing list for WIEN2k users To: wien Subject: [Wien] error in mBJ Hello dear users I have a problem about mBJ running of monolayer quantum well. I relax my structure and run it within GGA approach. This process doesnt have any error and everything goes well. But when I run this monolayer within mBJGGA approach, in cycles after 8 or 9 the errors occur in lcore with 'CORE' - NSTOP= 362 positive eigenvalue for 4D Atom: 0 La1 'CORE' - Try to apply a potential shift in case.inc in lcore.error file and STOP in MINI, FORCES small in mini.error file Please help me to solve these errors. Best regard. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in mBJ
I relaxed my structure within GGA and then run it by the GGA. When I run mBJ on GGA runining, these errors occur. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in mBJ
Hello dear users I have a problem about mBJ running of monolayer quantum well. I relax my structure and run it within GGA approach. This process doesnt have any error and everything goes well. But when I run this monolayer within mBJGGA approach, in cycles after 8 or 9 the errors occur in lcore with 'CORE' - NSTOP= 362 positive eigenvalue for 4D Atom: 0 La1 'CORE' - Try to apply a potential shift in case.inc in lcore.error file and STOP in MINI, FORCES small in mini.error file Please help me to solve these errors. Best regard. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in mBJ
hello dear users.. i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64 i have a problem, with mBJ and i follow the instructions in userguide. i try with GaAs structure : berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.inm_vresp and changed to R2V in GaAs.in0 Now do: run_lapw -i 1 -NI # to prepare the r2v and vresp files save_lapw -d pbe # save the pbe run init_mbj_lapw # rerun the init script to finish mbj-initialization berber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1 hup: Command not found. ERROR: option lapw does not exist ! STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 stop berber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NI hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 stop berber@berber:~/WIEN2k/GaAs$ save_lapw -d pbe New version of save_lapw selected Starting save: GaAs.struct - pbe/GaAs.struct GaAs.clmsum - pbe/GaAs.clmsum GaAs.clmup - pbe/GaAs.clmup GaAs.clmdn - pbe/GaAs.clmdn GaAs.dmatup - pbe/GaAs.dmatup GaAs.dmatdn - pbe/GaAs.dmatdn GaAs.dmatud - pbe/GaAs.dmatud GaAs.eeceup - pbe/GaAs.eeceup GaAs.eecedn - pbe/GaAs.eecedn GaAs.vorbup - pbe/GaAs.vorbup GaAs.vorbdn - pbe/GaAs.vorbdn GaAs.vrespsum - pbe/GaAs.vrespsum GaAs.vrespup - pbe/GaAs.vrespup GaAs.vrespdn - pbe/GaAs.vrespdn GaAs.kgen - pbe/GaAs.kgen GaAs.kgen_fbz - pbe/GaAs.kgen_fbz GaAs.kgen_ibz - pbe/GaAs.kgen_ibz GaAs.klist - pbe/GaAs.klist GaAs.ksym - pbe/GaAs.ksym GaAs.klist_fbz - pbe/GaAs.klist_fbz GaAs.klist_ibz - pbe/GaAs.klist_ibz GaAs.klist_rfbz - pbe/GaAs.klist_rfbz GaAs.outputkgenhf - pbe/GaAs.outputkgenhf GaAs.scf - pbe/GaAs.scf GaAs.scf2 - pbe/GaAs.scf2 GaAs.scf2up - pbe/GaAs.scf2up GaAs.scf2dn - pbe/GaAs.scf2dn GaAs.in0 - pbe/GaAs.in0 GaAs.in0abp - pbe/GaAs.in0abp GaAs.in0_st - pbe/GaAs.in0_st GaAs.in0_std - pbe/GaAs.in0berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.inm_vresp and changed to R2V in GaAs.in0 Now do: run_lapw -i 1 -NI # to prepare the r2v and vresp files save_lapw -d pbe # save the pbe run init_mbj_lapw # rerun the init script to finish mbj-initialization berber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1 hup: Command not found. ERROR: option lapw does not exist ! STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 stop berber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NI hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW2 END STOP CORE END STOP MIXER END STOP MIXER END ec cc and fc_conv 1 1 1 stop berber@berber:~/WIEN2k/GaAs$ save_lapw -d pbe New version of save_lapw selected Starting save: GaAs.struct - pbe/GaAs.struct GaAs.clmsum - pbe/GaAs.clmsum GaAs.clmup - pbe/GaAs.clmup GaAs.clmdn - pbe/GaAs.clmdn GaAs.dmatup - pbe/GaAs.dmatup GaAs.dmatdn - pbe/GaAs.dmatdn GaAs.dmatud - pbe/GaAs.dmatud GaAs.eeceup - pbe/GaAs.eeceup GaAs.eecedn - pbe/GaAs.eecedn GaAs.vorbup - pbe/GaAs.vorbup GaAs.vorbdn - pbe/GaAs.vorbdn GaAs.vrespsum - pbe/GaAs.vrespsum GaAs.vrespup - pbe/GaAs.vrespup GaAs.vrespdn - pbe/GaAs.vrespdn GaAs.kgen - pbe/GaAs.kgen GaAs.kgen_fbz - pbe/GaAs.kgen_fbz GaAs.kgen_ibz - pbe/GaAs.kgen_ibz GaAs.klist - pbe/GaAs.klist GaAs.ksym - pbe/GaAs.ksym GaAs.klist_fbz - pbe/GaAs.klist_fbz GaAs.klist_ibz - pbe/GaAs.klist_ibz GaAs.klist_rfbz - pbe/GaAs.klist_rfbz GaAs.outputkgenhf - pbe/GaAs.outputkgenhf GaAs.scf - pbe/GaAs.scf GaAs.scf2 - pbe/GaAs.scf2 GaAs.scf2up - pbe/GaAs.scf2up GaAs.scf2dn - pbe/GaAs.scf2dn GaAs.in0 - pbe/GaAs.in0 GaAs.in0abp - pbe/GaAs.in0abp GaAs.in0_st - pbe/GaAs.in0_st GaAs.in0_std - pbe/GaAs.in0_std GaAs.in0_tmp - pbe/GaAs.in0_tmp GaAs.in1c - pbe/GaAs.in1c GaAs.in1_st - pbe/GaAs.in1_st GaAs.in2c - pbe/GaAs.in2c GaAs.in2_ls - pbe/GaAs.in2_ls GaAs.in2_st - pbe/GaAs.in2_st GaAs.in2_sy - pbe/GaAs.in2_sy GaAs.inc - pbe/GaAs.inc GaAs.inc_st - pbe/GaAs.inc_st GaAs.inm - pbe/GaAs.inm GaAs.inm_restart_st - pbe/GaAs.inm_restart_st GaAs.inm_st - pbe/GaAs.inm_st GaAs.inm_vresp - pbe/GaAs.inm_vresp GaAs.inq - pbe/GaAs.inq GaAs.inq_st - pbe/GaAs.inq_st GaAs.inso - pbe/GaAs.inso GaAs.inst - pbe/GaAs.inst GaAs.nmat_only - pbe/GaAs.nmat_only GaAs.vsp - pbe/GaAs.vsp GaAs.vspup - pbe/GaAs.vspup GaAs.vspdn - pbe/GaAs.vspdn GaAs.r2v - pbe/GaAs.r2v GaAs.r2vdn - pbe/GaAs.r2vdn broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf, struct and input files saved under pbe/GaAs berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.in0_grr and changed to 28 in GaAs.in0 Now do the mBJ calculation: run_lapw -i 80 ... berber@berber:~/WIEN2k/GaAs$ run_lapw -i 80 hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F
Re: [Wien] error in mBJ
Make sure you use run_lapw with the '_' underscore, or else it will take run command, which is the same thing as run_lapw, with the non-existent option 'lapw'. Or, just use run (runsp) for spin polarized and never use '_lapw' again. On Fri, Dec 6, 2013 at 8:29 AM, berber mo berbermoha...@yahoo.fr wrote: *hello dear users..i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64i have a problem, with mBJ and i follow the instructions in userguide.* *i try with GaAs structure :* *berber@berber:~/WIEN2k/GaAs$ init_mbj_lapwprepared GaAs.inm_vresp and changed to R2V in GaAs.in0Now do: run_lapw -i 1 -NI# to prepare the r2v and vresp filessave_lapw -d pbe # save the pbe runinit_mbj_lapw # rerun the init script to finish mbj-initializationberber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1hup: Command not found.ERROR: option lapw does not exist !STOP LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 1 stopberber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NIhup: Command not found.STOP LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 1 stopberber@berber:~/WIEN2k/GaAs$ save_lapw -d pbeNew version of save_lapw selectedStarting save: GaAs.struct - pbe/GaAs.struct GaAs.clmsum - pbe/GaAs.clmsum GaAs.clmup - pbe/GaAs.clmup GaAs.clmdn - pbe/GaAs.clmdn GaAs.dmatup - pbe/GaAs.dmatup GaAs.dmatdn - pbe/GaAs.dmatdn GaAs.dmatud - pbe/GaAs.dmatud GaAs.eeceup - pbe/GaAs.eeceup GaAs.eecedn - pbe/GaAs.eecedn GaAs.vorbup - pbe/GaAs.vorbup GaAs.vorbdn - pbe/GaAs.vorbdn GaAs.vrespsum - pbe/GaAs.vrespsum GaAs.vrespup - pbe/GaAs.vrespup GaAs.vrespdn - pbe/GaAs.vrespdn GaAs.kgen - pbe/GaAs.kgen GaAs.kgen_fbz - pbe/GaAs.kgen_fbz GaAs.kgen_ibz - pbe/GaAs.kgen_ibz GaAs.klist - pbe/GaAs.klist GaAs.ksym - pbe/GaAs.ksym GaAs.klist_fbz - pbe/GaAs.klist_fbz GaAs.klist_ibz - pbe/GaAs.klist_ibz GaAs.klist_rfbz - pbe/GaAs.klist_rfbz GaAs.outputkgenhf - pbe/GaAs.outputkgenhf GaAs.scf - pbe/GaAs.scf GaAs.scf2 - pbe/GaAs.scf2 GaAs.scf2up - pbe/GaAs.scf2up GaAs.scf2dn - pbe/GaAs.scf2dn GaAs.in0 - pbe/GaAs.in0 GaAs.in0abp - pbe/GaAs.in0abp GaAs.in0_st - pbe/GaAs.in0_st GaAs.in0_std - pbe/GaAs.in0berber@berber:~/WIEN2k/GaAs$ init_mbj_lapwprepared GaAs.inm_vresp and changed to R2V in GaAs.in0Now do: run_lapw -i 1 -NI# to prepare the r2v and vresp filessave_lapw -d pbe # save the pbe runinit_mbj_lapw # rerun the init script to finish mbj-initializationberber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1hup: Command not found.ERROR: option lapw does not exist !STOP LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 1 stopberber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NIhup: Command not found.STOP LAPW0 ENDSTOP LAPW1 ENDSTOP LAPW2 ENDSTOP CORE ENDSTOP MIXER ENDSTOP MIXER ENDec cc and fc_conv 1 1 1 stopberber@berber:~/WIEN2k/GaAs$ save_lapw -d pbeNew version of save_lapw selectedStarting save: GaAs.struct - pbe/GaAs.struct GaAs.clmsum - pbe/GaAs.clmsum GaAs.clmup - pbe/GaAs.clmup GaAs.clmdn - pbe/GaAs.clmdn GaAs.dmatup - pbe/GaAs.dmatup GaAs.dmatdn - pbe/GaAs.dmatdn GaAs.dmatud - pbe/GaAs.dmatud GaAs.eeceup - pbe/GaAs.eeceup GaAs.eecedn - pbe/GaAs.eecedn GaAs.vorbup - pbe/GaAs.vorbup GaAs.vorbdn - pbe/GaAs.vorbdn GaAs.vrespsum - pbe/GaAs.vrespsum GaAs.vrespup - pbe/GaAs.vrespup GaAs.vrespdn - pbe/GaAs.vrespdn GaAs.kgen - pbe/GaAs.kgen GaAs.kgen_fbz - pbe/GaAs.kgen_fbz GaAs.kgen_ibz - pbe/GaAs.kgen_ibz GaAs.klist - pbe/GaAs.klist GaAs.ksym - pbe/GaAs.ksym GaAs.klist_fbz - pbe/GaAs.klist_fbz GaAs.klist_ibz - pbe/GaAs.klist_ibz GaAs.klist_rfbz - pbe/GaAs.klist_rfbz GaAs.outputkgenhf - pbe/GaAs.outputkgenhf GaAs.scf - pbe/GaAs.scf GaAs.scf2 - pbe/GaAs.scf2 GaAs.scf2up - pbe/GaAs.scf2up GaAs.scf2dn - pbe/GaAs.scf2dn GaAs.in0 - pbe/GaAs.in0 GaAs.in0abp - pbe/GaAs.in0abp GaAs.in0_st - pbe/GaAs.in0_st GaAs.in0_std - pbe/GaAs.in0_std GaAs.in0_tmp - pbe/GaAs.in0_tmp GaAs.in1c - pbe/GaAs.in1c GaAs.in1_st - pbe/GaAs.in1_st GaAs.in2c - pbe/GaAs.in2c GaAs.in2_ls - pbe/GaAs.in2_ls GaAs.in2_st - pbe/GaAs.in2_st GaAs.in2_sy - pbe/GaAs.in2_sy GaAs.inc - pbe/GaAs.inc GaAs.inc_st - pbe/GaAs.inc_st GaAs.inm - pbe/GaAs.inm GaAs.inm_restart_st - pbe/GaAs.inm_restart_st GaAs.inm_st - pbe/GaAs.inm_st GaAs.inm_vresp - pbe/GaAs.inm_vresp GaAs.inq - pbe/GaAs.inq GaAs.inq_st - pbe/GaAs.inq_st GaAs.inso - pbe/GaAs.inso GaAs.inst - pbe/GaAs.inst GaAs.nmat_only - pbe/GaAs.nmat_only GaAs.vsp - pbe/GaAs.vsp GaAs.vspup - pbe/GaAs.vspup GaAs.vspdn - pbe/GaAs.vspdn
Re: [Wien] error in mbj
Hi, There are one or two reasons why this can happen. Some explanations are given in pages 207-208 of the user's guide. Maybe they will help you: www.wien2k.at/reg_user/textbooks/usersguide.pdf F. Tran On Sun, 20 Oct 2013, Amine Slassi wrote: hi, I made a calcule scf with mbj for a systeme with doping. but i found a problem in lapw1. the error appears when the scf close to converge. lapw1.error 'select' - no energy limits found for atom 5 L=1 'select' -E- bottom -2.32207 E-top -200.000 please help me cordialy ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in mbj
hi, I made a calcule scf with mbj for a systeme with doping. but i found a problem in lapw1. the error appears when the scf close to converge. lapw1.error 'select' - no energy limits found for atom 5 L=1 'select' -E- bottom -2.32207 E-top -200.000 please help me cordialy___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error during mBJ calculation
Dear users and developers, I am using mBJ calculation for NiCo2O4 with a mixed spinel and inverse spinel structure. The calculation is running fine for more than 20 cycles ( i have tried twice) and the stops with the lapw0 error Error in LAPW0 'LAPW0' - case.grr file not present, which is requred for mBJ The case.grr file actually is present but without any values but a line of asterics! I tried manually creating .grr file by inputting the grr28 value from the previous cycle. But when i run scf the line of asterics reappears and the program stops. lapw0 runs fine when i type the command 'x lapw0' without running 'lapw0 -grr'. I think 'lapw0 -grr' is writing the line of asterics corrupting the .grr file which lapw0 cannot read. If anyone knows a solution kindly help. - Dileep Krishnan c/o Dr. Ranjan Datta JNCASR, Jakkur Bangalore, India. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error during mBJ calculation
Hi, The value in case.grr is the average of (grad rho)/rho in the unit cell. Apparently some nonsense large value is obtained. Using a smaller mixing factor in case.inm (e.g., 0.05) may help. F. Tran On Thu, 10 Oct 2013, Dileep Krishnan wrote: Dear users and developers, I am using mBJ calculation for NiCo2O4 with a mixed spinel and inverse spinel structure. The calculation is running fine for more than 20 cycles ( i have tried twice) and the stops with the lapw0 error Error in LAPW0 'LAPW0' - case.grr file not present, which is requred for mBJ The case.grr file actually is present but without any values but a line of asterics! I tried manually creating .grr file by inputting the grr28 value from the previous cycle. But when i run scf the line of asterics reappears and the program stops. lapw0 runs fine when i type the command 'x lapw0' without running 'lapw0 -grr'. I think 'lapw0 -grr' is writing the line of asterics corrupting the .grr file which lapw0 cannot read. If anyone knows a solution kindly help. - Dileep Krishnan c/o Dr. Ranjan Datta JNCASR, Jakkur Bangalore, India. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in mbj (run_lapw -i 80)
Dear wien2k users and Prof Blaha, I am running the wien2k 13. I want to do my calculation by mBJapproximation but i find this error when i throw the commande below : run_lapw -i 80 hup: Command not found. LAPW0 END LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END MIXER END ec cc and fc_conv 0 1 1 in cycle 2ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END MIXER END ec cc and fc_conv 0 1 1 in cycle 3ETEST: 0 CTEST: 0 hup: Command not found. EFG - Error stop error lapw0.error file: Error in LAPW0 'EFG' - max order of QR-alghorithm exceeded. Please help to resolve this problem and thank you in advance. Cordially -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: *+212 **677316706* Email: *boujnah.mou...@gmail.com **Research is to see what everybody else has seen, and to think what nobody else has thought* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
