<div><STRONG>Dear users,</STRONG></div> <div><STRONG></STRONG> </div> <div><STRONG>Is it possible to calculate the Wannier functions which can be defined as an overlap<BR>matrix M(k,b)=<u(k) | u(k+b)>, where |u(k)> are the periodic part of the bloch<BR>functions.</STRONG></div> <div><BR><STRONG>Is it possible to calculate M(k,b) matrix from Wien2k ? in which file I can read it ?</STRONG></div> <div><STRONG></STRONG> </div> <div><STRONG>thank you for your advice</STRONG><BR><BR><B><I>wien-request@zeus.theochem.tuwien.ac.at</I></B> a écrit :</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Send Wien mailing list submissions to<BR>wien@zeus.theochem.tuwien.ac.at<BR><BR>To subscribe or unsubscribe via the World Wide Web, visit<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>or, via email, send a message with subject or body 'help'
to<BR>wien-request@zeus.theochem.tuwien.ac.at<BR><BR>You can reach the person managing the list at<BR>wien-owner@zeus.theochem.tuwien.ac.at<BR><BR>When replying, please edit your Subject line so it is more specific<BR>than "Re: Contents of Wien digest..."<BR><BR><BR>Today's Topics:<BR><BR>1. Re: How to set the value of EMIN in case.in2 when calculating<BR>the electron density plots? (Peter Blaha)<BR>2. (no subject)<BR>3. (no subject)<BR>4. error "trsym: cannot find class" in calculating the Band<BR>structure (hossien rahnama)<BR>5. Re: Unknown error ! (reza osaty)<BR>6. Re: Unknown error ! (Lyudmila Dobysheva)<BR>7. Re: How to set the value of EMIN in case.in2 when calculating<BR>the electron density plots? (Z.J.)<BR>8. Re: Unknown error ! (reza osaty)<BR>9. lapw1-forrtl error (eitel@iflysib.unlp.edu.ar)<BR>10. 64-bit compiler (yxl@email.jlu.edu.cn)<BR>11. AW: [Wien] lapw1-forrtl error (Gerhard Fecher)<BR>12. AW: [Wien] 64-bit compiler (Gerhard Fecher)<BR>13. Re: error "trs!
ym:
cannot find class" in calculating the Band<BR>structure (Peter Blaha)<BR>14. Re: optic problem : case.mme file lost (Peter Blaha)<BR>15. Re: How to set the value of EMIN in case.in2 when calculating<BR>the electron density plots? (Peter Blaha)<BR>16. Re: How to set the value of EMIN in case.in2 when calculating<BR>the electron density plots? (Z.J.)<BR>17. problem for dos calculation (swarup saha)<BR>18. Re: AW: [Wien] lapw1-forrtl error (eitel@iflysib.unlp.edu.ar)<BR>19. Engel and Vosko GGA approximation ? (Benali Ben)<BR>20. Re: How to set the value of EMIN in case.in2 when calculating<BR>the electron density plots? (Z.J.)<BR>21. Re: How to set the value of EMIN in case.in2 when<BR>calculatingthe electron density plots? (Antoine Villesuzanne)<BR>22. Re: How to set the value of EMIN in case.in2 when<BR>calculatingthe electron density plots? (Z.J.)<BR>23. Re: How to set the value of EMIN in case.in2 when<BR>calculatingthe electron density plots? (Stefaan Cottenier)<BR>24. Re!
: How to
set the value of EMIN in case.in2 when<BR>calculatingthe electron density plots? (Z.J.)<BR>25. Re: eigenvectors not generated in output1 after runphonon<BR>(Chandrika)<BR>26. Re: eigenvectors not generated in output1 after runphonon<BR>(L. D. Marks)<BR>27. WIEN2k_06 (Peter Blaha)<BR>28. Re: Engel and Vosko GGA approximation ? (Peter Blaha)<BR>29. error in lapw0 (yxl@email.jlu.edu.cn)<BR>30. Re: error in lapw0 (Torsten Andersen)<BR>31. Re: eigenvectors not generated in output1 after runphonon<BR>(Chandrika)<BR>32. Kgen Segmentation fault (R?gis GAUTIER)<BR>33. Re: Kgen Segmentation fault (Jeff Spirko)<BR>34. Nolinear optical properties (Ali Reshak)<BR>35. [Wien]Wien2k_06 compilation error (xliu)<BR>36. Strange problem (Michael Gurnett)<BR>37. Re: Strange clmsum problem (Michael Gurnett)<BR>38. Re: Strange problem (L. D. Marks)<BR>39. Re: Strange problem (Michael Gurnett)<BR>40. lapw0_mpi (Chiung-Yuan
Lin)<BR><BR><BR>----------------------------------------------------------------------<BR><BR>Message: 1<BR>Date: Tue, 21 Feb 2006 10:45:28 +0100 (CET)<BR>From: Peter Blaha <PBLAHA@THEOCHEM.TUWIEN.AC.AT><BR>Subject: Re: [Wien] How to set the value of EMIN in case.in2 when<BR>calculating the electron density plots?<BR>To: A Mailing list for WIEN2k users <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Message-ID:<BR><PINE.LNX.4.58.0602211029450.1617@SUSI.THEOCHEM.TUWIEN.AC.AT><BR>Content-Type: TEXT/PLAIN; charset=US-ASCII<BR><BR>> Hi,professor Cottenier,<BR>Thank you very much for your reply. In the case.scf,does the line<BR>"Energy to separate semicore and valencestates: 0.10462" of the last<BR>cycle also give me the EMIN?<BR><BR><BR>At some point you have to "think". WIEN2k isquite "automatized", for my taste<BR>even too much.<BR><BR>First: think what kind of atoms you have. Lets take as an example: TiO2<BR><BR>Second: "guess" what should be valence, what is semicore or core for Ti!
and O
?<BR>Check a periodic table, and also the case.outputst file, connected with the<BR>selected E-core (usually -6 Ry)<BR><BR>------------------------------<BR><BR>Message: 2<BR>Message-ID:<BR><MAILMAN.76.1141091842.7179.WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR><BR>you should recognice that for <BR>Ti: 1s,2s,2p is core; 3s,3p,4s and 3d will be in the "valence" (+ semicore)<BR>O: is easier: 1s is core, 2s,2p is valence<BR><BR>Third: Naturally, the "real" valence electrons for Ti are 3d and 4s, while<BR>3s,3p will be low lying "semicore" states. Exactly these states one wants<BR>to cutoff, before plotting a "valence"-density. But this is YOUR decision,<BR>no program can help you, (eg. one might also remove the O 2s sometimes)....<BR><BR>Fourth: Now how to find out, where are the Ti 3s and 3p states ?<BR>1) check case.outputst, you will get a "guess" where they are (within 1-2 Ry)<BR>2) check case.scf1 (see below)<BR><BR><BR>------------------------------<BR><BR>Message:
3<BR>Message-ID:<BR><MAILMAN.77.1141091842.7179.WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR><BR>3p near -2.0; while O-2s is near -0.7<BR><BR>When you now compare with the eigenvalues, you see <BR>2 x -3.69 obviously Ti 3s, and there are 2 because 2 Ti in the cell<BR>6 x -1.9x Ti 3p<BR>4 x -0.8 O-2s (4 oxygens in the unit-cell)<BR><BR>Fifth: Now what would you set as EMIN in case.in2 when you want to remove<BR>the Ti 3s,3p states ????<BR><BR>All the best ....<BR><BR>ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Titanium <BR>OVERALL ENERGY PARAMETER IS 0.3000<BR>OVERALL BASIS SET ON ATOM IS LAPW<BR>E( 0)= 0.3000<BR>APW+lo<BR>E( 0)= -3.7850 E(BOTTOM)= -4.395 E(TOP)= -3.175<BR>LOCAL ORBITAL<BR>E( 1)= -2.0300 E(BOTTOM)= -2.820 E(TOP)= -1.240<BR>APW+lo<BR>E( 1)= 0.3000<BR>LOCAL ORBITAL<BR>E( 2)= 0.3000 E(BOTTOM)= -0.260 E(TOP)= -200.000<BR>APW+lo<BR><BR>ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O xygen <BR>OVERALL ENERGY PARAMETER IS 0.3000<BR>OVERALL BASIS SET ON ATOM IS LAPW<BR>E( 0)= !
-0.6600
E(BOTTOM)= -2.040 E(TOP)= 0.720<BR>APW+lo<BR>E( 0)= 0.3000<BR>LOCAL ORBITAL<BR>E( 1)= 0.3000<BR>APW+lo<BR><BR>K= 0.12500 0.12500 0.08333 1<BR>:RKM : MATRIX SIZE 619LOs: 46 RKM= 7.00 WEIGHT= 8.00 PGR: <BR>EIGENVALUES ARE:<BR>-3.6977368 -3.6962152 -1.9829928 -1.9809886 -1.9712380<BR>-1.9689256 -1.9685534 -1.9661792 -0.8851528 -0.8031824<BR>-0.7572251 -0.7487710 0.0082526 0.0410925 0.0653309<BR>0.1332811 0.1344904 0.2260944 0.2486452 0.2685979<BR>0.3286985 0.3647678 0.3735133 0.4164497 0.5852049<BR>0.6131731 0.6160731 0.6366092 0.6416690 0.7659128<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: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<BR><BR><BR>------------------------------<BR><BR>Message: 4<BR>Date!
: Tue, 21
Feb 2006 02:45:43 -0800 (PST)<BR>From: hossien rahnama <H_RAHNAMAY@YAHOO.COM><BR>Subject: [Wien] error "trsym: cannot find class" in calculating the<BR>Band structure <BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Message-ID: <20060221104543.56246.qmail@web34402.mail.mud.yahoo.com><BR>Content-Type: text/plain; charset="iso-8859-1"<BR><BR>Dear Prof. Blaha and Dear wien2k user,<BR>Thank you very much for your attention. When I am calculating the Band structure after calculating the X irrep( Calculate irreducible representations) ,it gives the following error "trsym: cannot find class". Could you please let me know how can I get red of this error? <BR>Best regards,<BR>H.A.Rahnamaye aliabad<BR><BR><BR><BR>---------------------------------<BR><BR>What are the most popular cars? Find out at Yahoo! Autos <BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060221/9813287f/attachment-0001.html<BR><BR>------------------------------<BR><BR>Message: 5<BR>Date: Tue, 21 Feb 2006 02:59:18 -0800<BR>From: "reza osaty" <REZA.OSATY@GMAIL.COM><BR>Subject: Re: [Wien] Unknown error !<BR>To: "A Mailing list for WIEN2k users"<BR><WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Message-ID:<BR><729afc5f0602210259y8d6f910xe4bed7a0ff367916@mail.gmail.com><BR>Content-Type: text/plain; charset="utf-8"<BR><BR>Dear Lyudmila Dobysheva and wien2k users,<BR><BR>Thanks for your reply.<BR>I * *executed this case with ' runsp_lapw -orb -cc 0.001' so i think<BR>case.energyup must be exist.<BR>But when i executed ' x lapw1 -up' , lapw2 -qtl ran successfully . But when<BR>i executed 'x tetra -up ' , i saw the same unknown error !!!<BR>Please guide me !<BR><BR>Best Regard,<BR>osaty<BR><BR><BR><BR><BR>On 2/21/06, Lyudmila Dobysheva <LYU@OTF.PTI.UDM.RU>wrote:<BR>><BR>> On Tuesday 21 February 2006 10!
:26, reza
osaty wrote:<BR>> > When I want to run *lapw2 -qtl -up* for calculating D.O.S , I see two<BR>> > errors in two cases:<BR>> > *1- If I compile wien2k_05 with ifort 9.0 and mkl 7.2 then i see :*<BR>> > forrtl: severe (24): end-of-file during read, unit 30, file<BR>> > /home/user1/lapw/case/case.energyup<BR>> > *2. If I use compiled wien2k ( use this file :<BR>> WIEN2k_05_executables.tar)<BR>> > PGFIO-F-217/formatted read/unit=30/attempt to read past end of file.<BR>> > File name = case.energyup formatted, sequential access record = 1<BR>> > In source file fermi.f, at line number 43<BR>><BR>> Both cases mean that you do not have (or something wrong with) the file<BR>> case.energyup. The second case shows that the problem is during the first<BR>> reading from this file.<BR>> It is to be constructed by lapw1.<BR>> Either you didn't pass lapw1, or something happened with this file between<BR>> lapw1 and!
*lapw2
-qtl -up*<BR>> Or your lapw1 do not construct it? Maybe some old version had such<BR>> feature?<BR>><BR>> Best regards<BR>> Lyudmila Dobysheva<BR>> ------------------------------------------------------------------<BR>> Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118<BR>> Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988<BR>> 426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614<BR>> RUSSIA | E-mail: lyu@otf.fti.udmurtia.su<BR>> ------------------------------------------------------------------<BR>> http://fti.udm.ru/ltt/personals/dobysh.htm<BR>> ------------------------------------------------------------------<BR>><BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>><BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060221/5dd69efa/attachment-0001.html<BR><BR>------------------------------<BR><BR>Message: 6<BR>Date: Tue, 21 Feb 2006 15:37:10 +0400<BR>From: Lyudmila Dobysheva <LYU@OTF.PTI.UDM.RU><BR>Subject: Re: [Wien] Unknown error !<BR>To: A Mailing list for WIEN2k users <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Message-ID: <200602211537.10166.lyu@otf.pti.udm.ru><BR>Content-Type: text/plain; charset="koi8-r"<BR><BR>On Tuesday 21 February 2006 14:59, reza osaty wrote:<BR>> But when i executed ' x lapw1 -up' , lapw2 -qtl ran successfully . But<BR>> when i executed 'x tetra -up ' , i saw the same unknown error !!!<BR><BR>What error? You do not give the information. If again it complains about file <BR>case.energyup - check it. <BR>If it requires energydn now make it by lapw1 -dn.<BR><BR>Best regards<BR>Lyudmila Dobysheva <BR>------------------------------------------------------------------<BR>Phys.-Techn. Institute of!
|
Tel.(home): 7 (3412) 442118<BR>Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988<BR>426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614<BR>RUSSIA | E-mail: lyu@otf.fti.udmurtia.su<BR>------------------------------------------------------------------<BR>http://fti.udm.ru/ltt/personals/dobysh.htm<BR>------------------------------------------------------------------<BR><BR><BR><BR>------------------------------<BR><BR>Message: 7<BR>Date: Tue, 21 Feb 2006 20:51:41 +0800<BR>From: "Z.J." <KEDYPAN@GMAIL.COM><BR>Subject: Re: [Wien] How to set the value of EMIN in case.in2 when<BR>calculating the electron density plots?<BR>To: "A Mailing list for WIEN2k users"<BR><WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Message-ID: <88341f3f0602210451i2b71bcaao@mail.gmail.com><BR>Content-Type: text/plain; charset="utf-8"<BR><BR>Well-beloved Professor Blaha,<BR>Thank you very much for your detailed explain.I absolutely know the<BR>essence.About the following two problems,will you giv!
e me some
suggestions?<BR>1) Are there other means to determine the coordinates of the plane for<BR>ploting the electron density except using the software XcrysDen?<BR><BR>2) When calculating the electron density plots after performing the<BR>calculations of DOS or Bandstructure,errors will always come.The solution I<BR>adopt to resolve that problem is to continue running the last cycle of<BR>scf. But that way is very time-consuming.Are there other better means to<BR>solve that problem?<BR>Thank you very much.<BR>Best regards.<BR><BR>Yours sincerely,<BR><BR>Z.J.<BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060221/2d4ef1ed/attachment-0001.html<BR><BR>------------------------------<BR><BR>Message: 8<BR>Date: Tue, 21 Feb 2006 06:22:48 -0800<BR>From: "reza osaty" <REZA.OSATY@GMAIL.COM><BR>Subject: Re: [Wien] Unknown error !<BR>To: "A Mailing list for WIEN2k
users"<BR><WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Message-ID:<BR><729afc5f0602210622m7b571dbbl25d1d2ab94a86d5@mail.gmail.com><BR>Content-Type: text/plain; charset="utf-8"<BR><BR>Dear *Lyudmila Dobysheva* ,<BR><BR>Thanks in advance for your reply.<BR>I forgot that i executed ' run_lapw *-p* -orb -cc 0.001' and I was running<BR>lapw2 without *-p .*<BR>I succesed to see D.O.S.<BR><BR>Best Regard,<BR><BR><BR>On 2/21/06, Lyudmila Dobysheva <LYU@OTF.PTI.UDM.RU>wrote:<BR>><BR>> On Tuesday 21 February 2006 14:59, reza osaty wrote:<BR>> > But when i executed ' x lapw1 -up' , lapw2 -qtl ran successfully . But<BR>> > when i executed 'x tetra -up ' , i saw the same unknown error !!!<BR>><BR>> What error? You do not give the information. If again it complains about<BR>> file<BR>> case.energyup - check it.<BR>> If it requires energydn now make it by lapw1 -dn.<BR>><BR>> Best regards<BR>> Lyudmila Dobysheva<BR>>
------------------------------------------------------------------<BR>> Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118<BR>> Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988<BR>> 426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614<BR>> RUSSIA | E-mail: lyu@otf.fti.udmurtia.su<BR>> ------------------------------------------------------------------<BR>> http://fti.udm.ru/ltt/personals/dobysh.htm<BR>> ------------------------------------------------------------------<BR>><BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>><BR>-------------- next part --------------<BR>An HTML attachment was scrubbed...<BR>URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060221/1533c6f5/attachment-0001.html<BR><BR>------------------------------<BR><BR>Message: 9<BR>Date: Tue, 21 Feb 2006 1!
9:15:28
-0300<BR>From: eitel@iflysib.unlp.edu.ar<BR>Subject: [Wien] lapw1-forrtl error<BR>To: A Mailing list for WIEN2k users <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Message-ID: <1140560128.43fb91009c3ac@www.iflysib.unlp.edu.ar><BR>Content-Type: text/plain; charset=ISO-8859-1<BR><BR><BR>Dear wien users.<BR><BR>I am running wien2k version 05, with operating system linux redhat 9.0, fortran<BR>compiler 8.0 and math libraries mkl 8.0, the compilation was successful.<BR><BR>During the run, I met the following problem:<BR><BR>forrtl: severe (168): Program Exception - illegal instruction<BR>Image PC Routine Line Source<BR>lapw1 08264FB4 Unknown Unknown Unknown<BR>lapw1 08139A49 Unknown Unknown Unknown<BR>lapw1 0804E775 Unknown Unknown Unknown<BR>lapw1 0806ABCB Unknown Unknown Unknown<BR>lapw1 080481D5 Unknown Unknown Unknown<BR>lapw1 0842CED3 Unknown Unknown Unknown<BR>lapw1 08048101 Unknown Unknown Unknown<BR><BR><BR>I would be very thankfull if you could advice me what else I can try
to<BR>do in this situation.<BR><BR>Eitel Peltzer<BR><BR><BR><BR>----------------------------------------------------------------<BR>This message was sent using IMP, the Internet Messaging Program.<BR><BR><BR>------------------------------<BR><BR>Message: 10<BR>Date: Wed, 22 Feb 2006 08:58:19 +0800<BR>From: <YXL@EMAIL.JLU.EDU.CN><BR>Subject: [Wien] 64-bit compiler<BR>To: <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Message-ID: <1140569899.43fbb72b9451f@email.jlu.edu.cn><BR>Content-Type: text/plain; charset=gb2312<BR><BR>Dear users,<BR>My linux version is Centos ,I have installed intel ifort compiler.When i compile wien2k ,there appearces many errors.It has three kinds errors:<BR>syntax error<BR>illegal character in statement lable field<BR>error: atpar.f<BR>I have been doing this for a weeks and I'm in difficulty,Please help me!<BR>i'll be appreciated.<BR>yours sincerely,<BR>hongxia<BR><BR><BR><BR>------------------------------<BR><BR>Message: 11<BR>Date: Wed, 22 Feb 2006 09:4!
1:45
+0100<BR>From: "Gerhard Fecher" <FECHER@UNI-MAINZ.DE><BR>Subject: AW: [Wien] lapw1-forrtl error<BR>To: "A Mailing list for WIEN2k users"<BR><WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Message-ID:<BR><1C8D2CA2FBAD5F42B366A87718010B0C0261C1DE@EXCHANGE03.zdv.Uni-Mainz.DE><BR>Content-Type: text/plain; charset="iso-8859-1"<BR><BR>I suggest to upgrade the Intel compiler (8.0 seems to be very buggy) use also the latest mkl.<BR><BR><BR>-----Ursprüngliche Nachricht-----<BR>Von: wien-bounces@zeus.theochem.tuwien.ac.at im Auftrag von eitel@iflysib.unlp.edu.ar<BR>Gesendet: Di 21.02.2006 23:15<BR>An: A Mailing list for WIEN2k users<BR>Betreff: [Wien] lapw1-forrtl error<BR><BR><BR>Dear wien users.<BR><BR>I am running wien2k version 05, with operating system linux redhat 9.0, fortran<BR>compiler 8.0 and math libraries mkl 8.0, the compilation was successful.<BR><BR>During the run, I met the following problem:<BR><BR>forrtl: severe (168): Program Exception - illegal instruction<BR>Image PC !
Routine
Line Source<BR>lapw1 08264FB4 Unknown Unknown Unknown<BR>lapw1 08139A49 Unknown Unknown Unknown<BR>lapw1 0804E775 Unknown Unknown Unknown<BR>lapw1 0806ABCB Unknown Unknown Unknown<BR>lapw1 080481D5 Unknown Unknown Unknown<BR>lapw1 0842CED3 Unknown Unknown Unknown<BR>lapw1 08048101 Unknown Unknown Unknown<BR><BR><BR>I would be very thankfull if you could advice me what else I can try to<BR>do in this situation.<BR><BR>Eitel Peltzer<BR><BR><BR><BR>----------------------------------------------------------------<BR>This message was sent using IMP, the Internet Messaging Program.<BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR><BR>-------------- next part --------------<BR>A non-text attachment was scrubbed...<BR>Name: not available<BR>Type: application/ms-tnef<BR>Size: 3178 bytes<BR>Desc: not available<BR>Url :
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060222/2340d45f/attachment-0001.bin<BR><BR>------------------------------<BR><BR>Message: 12<BR>Date: Wed, 22 Feb 2006 09:46:39 +0100<BR>From: "Gerhard Fecher" <FECHER@UNI-MAINZ.DE><BR>Subject: AW: [Wien] 64-bit compiler<BR>To: "A Mailing list for WIEN2k users"<BR><WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Message-ID:<BR><1C8D2CA2FBAD5F42B366A87718010B0C0261C1E0@EXCHANGE03.zdv.Uni-Mainz.DE><BR>Content-Type: text/plain; charset="iso-8859-1"<BR><BR>Sounds like something missing in the compiler options, it seemingly does not recognize or use free form format.<BR>Check the manual.<BR><BR><BR>-----Ursprüngliche Nachricht-----<BR>Von: wien-bounces@zeus.theochem.tuwien.ac.at im Auftrag von yxl@email.jlu.edu.cn<BR>Gesendet: Mi 22.02.2006 01:58<BR>An: wien@zeus.theochem.tuwien.ac.at<BR>Betreff: [Wien] 64-bit compiler<BR><BR>Dear users,<BR>My linux version is Centos ,I have installed intel ifort compiler.When i compile wi!
en2k
,there appearces many errors.It has three kinds errors:<BR><BR>=== message truncated ===</BLOCKQUOTE><BR><p>
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