Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
hi friend I do your suggestions, but I have same errors. in your openion , what should I do? -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: delamora delam...@unam.mx To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, 10 November 2014, 6:20:31 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) Dear Mona, Now you have a relaxed supercell, that is no longer a supercell, in the sense that it is relaxed, the atoms have moved and you have no translation symmetry within the cell. You need to reinitiate the system, the Rmt need to be adjusted to 0% reduction to reduce the calculation time. You have problems with .inst, so remove it and it will be created in the reinitiation.In the reinitiation you will need to put again the atomic magnetic orientations; up, down or no magnetic. Saludos Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian rahimia...@ymail.com Enviado: lunes, 10 de noviembre de 2014 12:22 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) hi I relax my supercell. when I want to initial my nano layer, I have this error in nn case.inst not consistent with Z edit case.inst and rerun lstart: which parameter should be chang? thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: delamora delam...@unam.mx To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Saturday, 8 November 2014, 6:56:18 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) the forces are in .scf, so you can look at the end of that file or grepline :for .scf 10 where .scf = real name of scf 10 = # of lines you want to see. grepline lists the last '#' lines of the .scf file that have ':for' or :FOR', so you will see the results of the last iteration, but posibly of earlier iterations as well. the numbers you will see are not '0' but small ~ 1-5, 5 is fair, 1 is good. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian rahimia...@ymail.com Enviado: sábado, 08 de noviembre de 2014 01:49 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) hi how can I sure, force in my supercell is 0 and it is relax? thanks -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com From: Stefaan Cottenier stefaan.cotten...@ugent.be To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, 29 October 2014, 0:12:46 Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) I want to start relax calculation for my supercell. I dont know what should I do? help me. step 1: read the usersguide (search for the keywords 'relax' or 'optim') step 2: study Peter's wien2k workshop slides at http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in particular http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf : this one contains information about a.o. relaxation http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf : this one contains exercises about a.o. relaxation After having done this, most likely your question will have been solved. Stefaan ___ 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 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
Re: [Wien] About the awk version WIEN2K script use
runfsm_lapw does not have support for -min So you need to change manually TOT to FOR in case.in2 and MSR1 to MSR1a in case.inm. In addition create case.inM yourself (x pairhess -copy). and use -i 999 The runfsm script will also not switch back to MSR1 mode when forces are small, so eventually you have to stop manually (touch .stop). On 11/11/2014 08:14 AM, Laurence Marks wrote: I am on travel so can only give an incomplete answer. I can think of three possibilities: a) You have no free atoms. Unlikely for a supercell unless you edited case.inM. b) run_fsm did not change case.in2(c) to FOR as Gavin said. Possible script bug, please check case.in2(c). c) Lower/upper case problem. Wien2k is Unix, so requires them to be different unlike windows. Sometimes OSX is installed with windows default, as discussed previously on the list. On Nov 11, 2014 1:03 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Valence corrected forces are needed most likely means that you need to add the Pulay force by setting the FOR switch in case.in2(c) [refer to page 123 in the Wien2k 14.2 usersguide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04634.html ]. However, Prof. Marks can probably better comment on that. On 11/10/2014 3:28 PM, Hu, Wenhao wrote: Thanks Peter. This problem is resolved by installing gawk. And also thanks Martin, it's good to know about the difference between gawk and BSD gawk. But I met another problem at the moment. After two scf cycles, I got a message saying that: 'Mixer' - Valence corrected forces are needed in the mixer.error file. As I said, I'm doing a fixed spin momentum calculation with structure optimization(MSR1a mode). The crystal structure I'm looking at is a Nickel doped 2x2x2 SiC supercell. I appreciate any comments. I don't know what file is related with this problem. So let me know what file you think will help to locate the error. I'll post them later. Best, Wenhao ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Is it possible artificially shift Fermi level for optical calculations?
I'm not sure I understand. How should EF affect your calculation of optics ? Is this a metal or an insulator ? If you want a bigger gap you can use a scissors-shift in case.inkram. On 11/10/2014 06:28 PM, Martin Gmitra wrote: Dear Wien2k users, I am dealing with a slab system having a significant dipole moment. Therefore, there is a Fermi level offset. I would like to calculate optical properties of the system while I need to artificially shift Fermi level. Do you have an idea how to do that? Best regards, Martin Gmitra, Uni Regensburg ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] About the awk version WIEN2K script use
Minor correction - you do not have to do x pairhess yourself unless you want to change the parameters -- mixer will call it for you. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Nov 11, 2014 2:45 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: runfsm_lapw does not have support for -min So you need to change manually TOT to FOR in case.in2 and MSR1 to MSR1a in case.inm. In addition create case.inM yourself (x pairhess -copy). and use -i 999 The runfsm script will also not switch back to MSR1 mode when forces are small, so eventually you have to stop manually (touch .stop). On 11/11/2014 08:14 AM, Laurence Marks wrote: I am on travel so can only give an incomplete answer. I can think of three possibilities: a) You have no free atoms. Unlikely for a supercell unless you edited case.inM. b) run_fsm did not change case.in2(c) to FOR as Gavin said. Possible script bug, please check case.in2(c). c) Lower/upper case problem. Wien2k is Unix, so requires them to be different unlike windows. Sometimes OSX is installed with windows default, as discussed previously on the list. On Nov 11, 2014 1:03 AM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: Valence corrected forces are needed most likely means that you need to add the Pulay force by setting the FOR switch in case.in2(c) [refer to page 123 in the Wien2k 14.2 usersguide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04634.html ]. However, Prof. Marks can probably better comment on that. On 11/10/2014 3:28 PM, Hu, Wenhao wrote: Thanks Peter. This problem is resolved by installing gawk. And also thanks Martin, it's good to know about the difference between gawk and BSD gawk. But I met another problem at the moment. After two scf cycles, I got a message saying that: 'Mixer' - Valence corrected forces are needed in the mixer.error file. As I said, I'm doing a fixed spin momentum calculation with structure optimization(MSR1a mode). The crystal structure I'm looking at is a Nickel doped 2x2x2 SiC supercell. I appreciate any comments. I don't know what file is related with this problem. So let me know what file you think will help to locate the error. I'll post them later. Best, Wenhao ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
Re: [Wien] relaxation
Probably nobody can help, unless you provide your case.struct file. More than likely, the errors are caused by a problem with your case.struct. On 11/11/2014 1:16 AM, Mona Rahimian wrote: hi friend I do your suggestions, but I have same errors. in your openion , what should I do?*:( sad -- Mona Rahimian MSc Student Physics Department, College of Sciences Shiraz University, Shiraz, Iran E-mail address:rahimia...@ymail.com *From:* ?delamora? ?delam...@unam.mx? *To:* ?A Mailing list for WIEN2k users? ?wien@zeus.theochem.tuwien.ac.at? *Sent:* Monday, 10 November 2014, 6:20:31 *Subject:* Re: [Wien] relaxation (was:_nb in dscgst.F 256 128) Dear Mona, Now you have a relaxed supercell, that is no longer a supercell, in the sense that it is relaxed, the atoms have moved and you have no translation symmetry within the cell. You need to reinitiate the system, the Rmt need to be adjusted to 0% reduction to reduce the calculation time. You have problems with .inst, so remove it and it will be created in the reinitiation.In the reinitiation you will need to put again the atomic magnetic orientations; up, down or no magnetic. Saludos Pablo ___ 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] Problem with parallel compilation
You are right, at least in SRC_aim the compile.msg file does not show any errors. Thus your error messages do not make sense to me and I've never seen something like this. Anyway: cd $WIENROOT; ls -alsrt Do you see the executables (..., nn, ... lapw0, lapw1, lapw1c,.) if not: cd SRC_nn; ls -alsrt Do ypu see a file nn ?? If not type: make and watch the output on the screen. If there are no errors, at the end there should be a file nn, which is the executable (and should be copied down on level: cp nn .. If you can do this, repeat it manually for SRC_lapw0 and SRC_lapw1 Then go back to siteconfig and recompile all programs. -- Subject: Problem with parallel compilation From: K. K. Suthar kksut...@live.com Date: 11/11/2014 07:33 AM To: Wien2k_support wien@zeus.theochem.tuwien.ac.at Dear Prof. Blaha and Wien2k users I am trying to install (parallel installation) Wien2k version 13 in Intel based PC (intel i7 4th generation processor). After compilation, the error messages seen on terminal are following: WARNING: no executable found in SRC_afminput. Check compile.msg in this directory WARNING: no executable found in SRC_aim. Check compile.msg in this directory WARNING: no executable found in SRC_arrows. Check compile.msg in this directory done. Compile time errors (if any) were: SRC_elast/compile.msg:make: *** [../genetempl] Error 1 SRC_eosfit6/compile.msg:make: *** [eosfit6] Error 1 SRC_eosfit/compile.msg:make: *** [eosfit] Error 1 SRC_symmetso/compile.msg:make: *** [symmetso] Error 1 Check file compile.msg in the corresponding SRC_* directory for the compilation log and more info on any compilation problem. Press RETURN to continue -end-- I also checked the compile.msg file but not showing any type of error. The file is attached as attachment. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Basic question regarding band gap calculation using GGA+U approach
Dear wien2k users, We know that charge transfer type band gap (transition metal d - oxygen p) is generally underestimated in simple DFT calculation. Situation may improve a bit by using DFT+U approach, however, more accurate band gap may be found in Hybrid-DFT calculation. Now, my question is that is there any scaling factor by which the underestimation for a charge-transfer type gap in a simple DFT calculation can be approximated. Say, in a simple DFT we have found 0.5 eV gap for charge transfer type states...then whether it can be said that the accurate gap may be 1.5 eV...that mean there is an underestimation of 1 eV for a charge-transfer type gap in simple DFT calculation..whether there is any such thumb rule like that or it strictly depends on the system under consideration? Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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] Basic question regarding band gap calculation using GGA+U approach
Hi, Not to my knowledge. In addition such thumb rule would be difficult to apply when the band gap with LDA/GGA is zero. F. Tran On Tue, 11 Nov 2014, shamik chakrabarti wrote: Dear wien2k users, We know that charge transfer type band gap (transition metal d - oxygen p) is generally underestimated in simple DFT calculation. Situation may improve a bit by using DFT+U approach, however, more accurate band gap may be found in Hybrid-DFT calculation. Now, my question is that is there any scaling factor by which the underestimation for a charge-transfer type gap in a simple DFT calculation can be approximated. Say, in a simple DFT we have found 0.5 eV gap for charge transfer type states...then whether it can be said that the accurate gap may be 1.5 eV...that mean there is an underestimation of 1 eV for a charge-transfer type gap in simple DFT calculation..whether there is any such thumb rule like that or it strictly depends on the system under consideration? Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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] Is it possible artificially shift Fermi level for optical calculations?
My system is a metal, and should be a semimetal (it is graphene on a semiconduncting surface). Wien2k gives hole doping of graphene. Once a dipole correction would be included (cross-checked in Quantum Espresso), the Fermi level should lie at the Dirac point. From there came my question about shifting of the Fermi level. The Fermi level in fact determines which transitions from occupied to unoccupied states take place. Best regards, Martin Gmitra On Tue, Nov 11, 2014 at 9:48 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: I'm not sure I understand. How should EF affect your calculation of optics ? Is this a metal or an insulator ? If you want a bigger gap you can use a scissors-shift in case.inkram. On 11/10/2014 06:28 PM, Martin Gmitra wrote: Dear Wien2k users, I am dealing with a slab system having a significant dipole moment. Therefore, there is a Fermi level offset. I would like to calculate optical properties of the system while I need to artificially shift Fermi level. Do you have an idea how to do that? Best regards, Martin Gmitra, Uni Regensburg ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
Re: [Wien] Is it possible artificially shift Fermi level for optical calculations?
a) Is it necessary that you create a supercell with such a dipole ? Can't you put the graphene on both sides and make a symmetric slab ? b) The easiest way is probably to rerun x lapw2 -fermi with different NE in case.in2. Vary NE until EF is where you want it. However, I don't think it helps you much with optic. When you change EF in this way, your semiconductor is a metal and you will include such transitions in the optic calculations. If suggestion a) is not possible ?? one could eventually add an electric field, but all these things are uncontrolled approximations. If graphene is affected by the semiconductor, you need a simulation cell which is large enough to do it right. On 11/11/2014 02:46 PM, Martin Gmitra wrote: My system is a metal, and should be a semimetal (it is graphene on a semiconduncting surface). Wien2k gives hole doping of graphene. Once a dipole correction would be included (cross-checked in Quantum Espresso), the Fermi level should lie at the Dirac point. From there came my question about shifting of the Fermi level. The Fermi level in fact determines which transitions from occupied to unoccupied states take place. Best regards, Martin Gmitra On Tue, Nov 11, 2014 at 9:48 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: I'm not sure I understand. How should EF affect your calculation of optics ? Is this a metal or an insulator ? If you want a bigger gap you can use a scissors-shift in case.inkram. On 11/10/2014 06:28 PM, Martin Gmitra wrote: Dear Wien2k users, I am dealing with a slab system having a significant dipole moment. Therefore, there is a Fermi level offset. I would like to calculate optical properties of the system while I need to artificially shift Fermi level. Do you have an idea how to do that? Best regards, Martin Gmitra, Uni Regensburg ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] About the awk version WIEN2K script use
Thanks guys. This error has been fixed after I manually modified TOT to FOR in *.in2c file. Best regards, Wenhao ___ 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
