<DIV><BR>est ce que en change le fichier klist dans l'optimization ou bien en le prend par défaut<BR><B><I>wien-request@zeus.theochem.tuwien.ac.at</I></B> wrote:
<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-admin@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: (no subject) (Torsten Andersen)<BR>2. Re: Segmentation fault in LAPW1 on Opteron / gentoo (Torsten Andersen)<BR>3. Re: lapw1.error in atomic energy calculation (Torsten Andersen)<BR>4. spinpolarised calculation (Sabine Wurmehl)<BR>5. Re: lapw1.error in atomic energy calculation (lin zhou)<BR>6. k-point and "closed shell atoms" in a!
tomic
energy calculation (lin zhou)<BR>7. Supercell and point simmetry (francesco d'acapito)<BR>8. Re: k-point and "closed shell atoms" in atomic energy calculation (Stefaan Cottenier)<BR>9. spin-orbit and forces (Stefaan Cottenier)<BR>10. Re: memory managment and ifc 8.0 (Peter Blaha)<BR>11. machines file and klist splitting (Fred Nastos)<BR>12. Re: machines file and klist splitting (Stefaan Cottenier)<BR>13. Re: machines file and klist splitting (Peter Blaha)<BR>14. Re: spin-orbit and forces (Peter Blaha)<BR>15. Re: spin-orbit and forces (Stefaan Cottenier)<BR>16. Re: FSM in parallel? (Peter Blaha)<BR>17. Re: Supercell and point simmetry (Peter Blaha)<BR>18. compiling lstart with Lahey, Fortran REWIND. (Fred Nastos)<BR>19. Re: machines file and klist splitting (Fred Nastos)<BR>20. Re: compiling lstart with Lahey, Fortran REWIND. (Peter Blaha)<BR>21. Re: k-point and "closed shell atoms" in atomic energy calculation (lin zhou)<BR>22. how to generate valid struct file in atomic en!
ergy
calculation (lin zhou)<BR>23. Re: how to generate valid struct file in atomic energy<BR>calculation (Peter Blaha)<BR>24. phonon-workshop (Peter Blaha)<BR>25. Low cpu usage on open-mosix Linux cluster (EB Lombardi)<BR>26. Re: how to generate valid struct file in atomic energy calculation (lin zhou)<BR>27. Re: Low cpu usage on open-mosix Linux cluster (Torsten Andersen)<BR>28. Equivalent Positions (Travis Sefzik)<BR>29. Problems with PORT minimization! (Timo Jacob)<BR>30. Re: Problems with PORT minimization! (L. D. Marks)<BR>31. Site occupancy in multi-atom cell (Shu Miao)<BR>32. Re: Problems with PORT minimization! (Timo Jacob)<BR>33. Re: Problems with PORT minimization! (L. D. Marks)<BR>34. Re: Site occupancy in multi-atom cell (Stefaan Cottenier)<BR>35. Re: Problems with PORT minimization! (Timo Jacob)<BR>36. RE: Site occupancy in multi-atom cell (Jorissen Kevin)<BR>37. forces and APW+lo (Leonardo Pisani)<BR>38. total DOS error message (Sergio L. Palacios Diaz)<BR>39. Re: !
Low cpu
usage on open-mosix Linux cluster (EB Lombardi)<BR>40. RE: forces and APW+lo (Jorissen Kevin)<BR>41. Re: forces and APW+lo (georg@chem.au.dk)<BR>42. Re: Low cpu usage on open-mosix Linux cluster (Torsten Andersen)<BR>43. RE: Low cpu usage on open-mosix Linux cluster (Jorissen Kevin)<BR>44. RE: total DOS error message (Jorissen Kevin)<BR>45. RE: Low cpu usage on open-mosix Linux cluster (Jorissen Kevin)<BR><BR>--__--__--<BR><BR>Message: 1<BR>Date: Fri, 15 Oct 2004 08:10:45 +0200<BR>From: Torsten Andersen <THOR@PHYSIK.UNI-KL.DE><BR>Organization: TU Kaiserslautern<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Subject: Re: [Wien] (no subject)<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>Dear Ms. Wurmehl,<BR><BR>use a recent version of Wien2k, with the new mixer. If you use an older <BR>version, the mixing factor is too big - reduce it to 0.01. Also be sure <BR>to include the spin-orbit calculation in the SCF from the beginning, and <BR>have a wide enough energy window for la!
pwso (-10
to 2.5 should work in <BR>many cases).<BR><BR>Sabine Wurmehl wrote:<BR>> Dear wien2k-users,<BR>> <BR>> when i do a spinpolarised calculation for my magnetic system the scf stops after a few<BR>> cycles with error in lapw1. It was made sure, the broyden mixing factor<BR>> is small (0.05), also changing to PRATTmixing did not solve the<BR>> problem. EF should be also ok. A non spinpolarised calculation is<BR>> successful without any problems. Starting the non spinpolarised<BR>> converged calculation again, with spinpolarisation switch does not<BR>> help. <BR><BR>Yeah, you probably have to start from a clean init_lapw ; initso_lapw...<BR><BR>Best regards,<BR>Torsten Andersen.<BR><BR><BR>> <BR>> thanks and best regards<BR>> <BR>> S. Wurmehl and F. Emmerling<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><BR>-- <BR>Dr. Torsten Andersen TA-web: http://deep.at/myspace/<BR>AG Hübner, Department of Physics, Kaiserslautern University<BR>http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/<BR><BR><BR>--__--__--<BR><BR>Message: 2<BR>Date: Fri, 15 Oct 2004 08:13:59 +0200<BR>From: Torsten Andersen <THOR@PHYSIK.UNI-KL.DE><BR>Organization: TU Kaiserslautern<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Subject: Re: [Wien] Segmentation fault in LAPW1 on Opteron / gentoo<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>Dear Olivier,<BR><BR>I experienced the same thing with Opteron when I used the -O5 switch in <BR>the compiler. Something is buggy in the compiler or the ACML. Compiling <BR>with -O3 removed the problem for me, although then the speed went down <BR>on the test_case by a factor of two. However, the speed of the test_case <BR>is not enough - it also has to work for real systems.<BR><BR>Does anyone have op!
timized
compiler options for the Opteron/PGI that <BR>also works beyond the test case?<BR><BR>Best regards,<BR>Torsten Andersen.<BR><BR>wiener@arcscluster.caltech.edu wrote:<BR>> Dear Wien2k team,<BR>> <BR>> We are trying to use Wien2k_04.7 on a dual Opteron cluster running gentoo <BR>> linux. <BR>> I am compiling with the PGI-5.1 version of pgf90 and I am linking against <BR>> ACML-2.0/pgi64_mp . <BR>> I can get the package to compile with no errors and I can run the <BR>> test_case both in serial or parallel without problem. I can also run a <BR>> small case of mine both serial/parallel through a full run_lapw cycle <BR>> until convergence. However for an intermediate 16 atom supercell witha <BR>> central impurity, I get a segmentation fault, both in serial or parallel. <BR>> The memory usage seems to remain low however as I track it with 'top'.<BR>> Does anyone have any suggestion? I appended below the output I get before <BR>> lapw1
crashes.<BR>> Also, regarding the benchmark posted on the Wien2k site for dual opterons <BR>> with pgf90/ACML-2.0: was the code compiled in 64bit mode? was it allowing <BR>> for mp support? did it run fine besides the 'test_case' ?<BR>> <BR>> Thanks,<BR>> Olivier.<BR>> <BR>> =================================================<BR>> olivier@strongbad VNi_1e3k $ x lapw1 -p <BR>> starting parallel lapw1 at Thu Oct 14 18:34:26 PDT 2004<BR>> -> starting parallel LAPW1 jobs at Thu Oct 14 18:34:26 PDT 2004<BR>> Thu Oct 14 18:34:26 PDT 2004 -> Setting up case VNi_1e3k for parallel <BR>> execution<BR>> Thu Oct 14 18:34:26 PDT 2004 -> of LAPW1<BR>> Thu Oct 14 18:34:26 PDT 2004 -> <BR>> running LAPW1 in parallel mode (using .machines)<BR>> Granularity set to 1<BR>> Extrafine unset<BR>> Thu Oct 14 18:34:26 PDT 2004 -> klist: 4<BR>> Thu Oct 14 18:34:26 PDT 2004 -> machines: node002 node003 node004 <BR>> node00!
5<BR>>
Thu Oct 14 18:34:26 PDT 2004 -> procs: 4<BR>> Thu Oct 14 18:34:26 PDT 2004 -> weigh(old): 1 1 1 1<BR>> Thu Oct 14 18:34:26 PDT 2004 -> sumw: 4<BR>> Thu Oct 14 18:34:26 PDT 2004 -> granularity: 1<BR>> Thu Oct 14 18:34:26 PDT 2004 -> weigh(new): 1 1 1 1<BR>> Thu Oct 14 18:34:26 PDT 2004 -> Splitting VNi_1e3k.klist.tmp into junks<BR>> node002<BR>> node003<BR>> node004<BR>> node005<BR>> .machinetmp222<BR>> 4 number_of_parallel_jobs<BR>> prepare 1 on node002<BR>> Thu Oct 14 18:34:26 PDT 2004 -> Creating klist 1 <BR>> [1] 13562<BR>> prepare 2 on node003<BR>> Thu Oct 14 18:34:27 PDT 2004 -> Creating klist 2 <BR>> [2] 13577<BR>> prepare 3 on node004<BR>> Thu Oct 14 18:34:28 PDT 2004 -> Creating klist 3 <BR>> [3] 13592<BR>> prepare 4 on node005<BR>> Thu Oct 14 18:34:29 PDT 2004 -> Creating klist 4 <BR>> [4] 13607<BR>> <BR>> real 0m3.912s<BR>> user 0m3.733s<BR>> sys 0m0.095s!
<BR>>
[1] Done ( $remote $machine[$p] ...<BR>> <BR>> real 0m3.691s<BR>> user 0m3.565s<BR>> sys 0m0.110s<BR>> [2] Done ( $remote $machine[$p] ...<BR>> waiting for all processes to complete<BR>> <BR>> real 0m3.826s<BR>> user 0m3.712s<BR>> sys 0m0.096s<BR>> <BR>> real 0m4.136s<BR>> user 0m4.010s<BR>> sys 0m0.106s<BR>> [4] Done ( $remote $machine[$p] ...<BR>> [3] + Done ( $remote $machine[$p] ...<BR>> Thu Oct 14 18:34:33 PDT 2004 -> all processes done.<BR>> ** LAPW1 crashed!<BR>> 0.070u 0.137s 0:08.43 2.3% 0+0k 0+0io 0pf+0w<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><BR>-- <BR>Dr. Torsten Andersen TA-web: http://deep.at/myspace/<BR>AG Hübner, Department of Physics, Kaiserslautern University<BR>http://cmt.physik.uni-kl.de
http://www.physik.uni-kl.de/<BR><BR><BR>--__--__--<BR><BR>Message: 3<BR>Date: Fri, 15 Oct 2004 08:18:39 +0200<BR>From: Torsten Andersen <THOR@PHYSIK.UNI-KL.DE><BR>Organization: TU Kaiserslautern<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Subject: Re: [Wien] lapw1.error in atomic energy calculation<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>Dear Mr. Zhou,<BR><BR>the struct file below is invalid. This file is in fixed-format, which <BR>means that every character has to be in the exact place where it should <BR>be... that NN thinks you have an "atom 0" is an indication that the file <BR>is not correctly built (alternatively that your compiler is corrupt).<BR><BR>Best regards,<BR>Torsten Andersen.<BR><BR>lin zhou wrote:<BR>> Dear all:<BR>> When I caculate the atomic energy with FLAPW, there is error <BR>> information in Lapw1as follow:<BR>> 'NN' - overlapping spheres<BR>> 'NN' - RMT( 1)=2.30000 AND RMT( 0)=0.00000 <BR>> 'NN' - SUMS TO 2.30000 GT NNN-DI!
ST=
0.00000 <BR>> <BR>> My struct file is:<BR>> Title <BR>> <BR>> F LATTICE,NONEQUIV.ATOMS: <BR>> 1 <BR>> MODE OF CALC=RELA <BR>> unit=bohr <BR>> 30.000000 30.000000 30.000000 90.000000 90.000000 <BR>> 90.000000 <BR>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<BR>> MULT= 1 ISPLIT= 2<BR>> Ni NPT= 781 R0=0.00005000 RMT= 2.3000 Z: <BR>> 28.0 <BR>> LOCAL ROT MATRIX: 1.0000000 0.00! 00000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> 48 NUMBER OF SYMMETRY OPERATIONS <BR>> <BR>> How to deal with this? Any comments are welcome.Thanks in advance.<BR>> <BR>> Best regareds <BR>> <BR>> <BR>> ------------------------------------------------------------------------<BR>> *Do You Yahoo!?*<BR>> 150ÍòÇúMP3·è¿ñËÑ£¬´øÄú´³ÈëÒôÀÖµîÌà <HTTP: music.yisou.com><BR>> ÃÀÅ®Ã÷ÐÇÓ¦Óо¡ÓУ¬ËѱéÃÀͼ¡¢ÑÞͼºÍ¿áͼ <HTTP: image.yisou.com><BR>> 1G¾ÍÊÇ1000Õ×£¬ÑÅ»¢µçÓÊ×ÔÖúÀ©ÈÝ£¡ <BR>> !
<HTTP:
mail_1g event cn.mail.yahoo.com *http: 1g tag mail_cn cn.rd.yahoo.com /><BR>> <BR><BR>-- <BR>Dr. Torsten Andersen TA-web: http://deep.at/myspace/<BR>AG Hübner, Department of Physics, Kaiserslautern University<BR>http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/<BR><BR><BR>--__--__--<BR><BR>Message: 4<BR>Date: Fri, 15 Oct 2004 09:00:28 +0200<BR>From: "Sabine Wurmehl" <WURMEHL@UNI-MAINZ.DE><BR>To: <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Subject: [Wien] spinpolarised calculation<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>Dear wien2k-users,<BR><BR>thanks to you for your help, i will try your suggetions.<BR><BR>Best regards, S. Wurmehl<BR><BR><BR>--__--__--<BR><BR>Message: 5<BR>Date: Fri, 15 Oct 2004 15:49:41 +0800 (CST)<BR>From: lin zhou <MMDMM1977@YAHOO.COM.CN><BR>Subject: Re: [Wien] lapw1.error in atomic energy calculation<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>--0-953856146-1097826581=:33053<BR>Content-Type:
text/plain; charset=gb2312<BR>Content-Transfer-Encoding: 8bit<BR><BR>Dear Andersen:<BR>Thanks for your reply. could you tell me when calculate atomic energies (Ni for example)with FLAPW, how should we produce the correct struct file? I have no idea.<BR>thanks in advance <BR><BR><BR><BR><BR><BR>---------------------------------<BR>Do You Yahoo!?<BR>150ÍòÇúMP3·è¿ñËÑ£¬´øÄú´³ÈëÒôÀÖµîÌÃ<BR>ÃÀÅ®Ã÷ÐÇÓ¦Óо¡ÓУ¬ËѱéÃÀͼ¡¢ÑÞͼºÍ¿áͼ<BR>1G¾ÍÊÇ1000Õ×£¬ÑÅ»¢µçÓÊ×ÔÖúÀ©ÈÝ£¡<BR>--0-953856146-1097826581=:33053<BR>Content-Type: text/html; charset=gb2312<BR>Content-Transfer-Encoding: 8bit<BR><BR>
<DIV>Dear Andersen:</DIV><BR>
<DIV> Thanks for your reply. could you tell me when calculate atomic energies (Ni for example)with FLAPW, how should we produce the correct struct file? I have no idea.</DIV><BR>
<DIV>thanks in advance <BR><BR></DIV>
<P><BR>
<HR SIZE=1>
<B>Do You Yahoo!?</B><BR><BR><A href="http://music.yisou.com/" target=blank>150ÍòÇúMP3·è¿ñËÑ£¬´øÄú´³ÈëÒôÀÖµîÌÃ</A><BR><A href="http://image.yisou.com/" target=blank>ÃÀÅ®Ã÷ÐÇÓ¦Óо¡ÓУ¬ËѱéÃÀͼ¡¢ÑÞͼºÍ¿áͼ</A><BR><BR><A href="http://cn.rd.yahoo.com/mail_cn/tag/1g/*http://cn.mail.yahoo.com/event/mail_1g/" target=blank>1G¾ÍÊÇ1000Õ×£¬ÑÅ»¢µçÓÊ×ÔÖúÀ©ÈÝ£¡</A><BR>--0-953856146-1097826581=:33053--<BR><BR><BR>--__--__--<BR><BR>Message: 6<BR>Date: Fri, 15 Oct 2004 15:54:57 +0800 (CST)<BR>From: lin zhou <MMDMM1977@YAHOO.COM.CN><BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Subject: [Wien] k-point and "closed shell atoms" in atomic energy calculation<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>--0-1426866071-1097826897=:62027<BR>Content-Type: text/plain; charset=gb2312<BR>Content-Transfer-Encoding: 8bit<BR><BR><BR>Dear all:<BR><BR>According to the FAQ, when we calculate atomic energy within FLAPW, we should use only 1 k-point. I just can't understand this. I think if we calculate tota!
l bulk
energy with 1000 k-points (for example), we should use identical k points for the calculation of atomic energy.<BR><BR><BR><BR>The FAQ also told us for non-closed shell atoms, we should use spinpolarization. I wonder if the "closed shell atoms" is just confined to Inert atoms such as Ne, Ar etc?<BR><BR><BR><BR>best regards<BR><BR><BR><BR><BR>---------------------------------<BR>Do You Yahoo!?<BR>150ÍòÇúMP3·è¿ñËÑ£¬´øÄú´³ÈëÒôÀÖµîÌÃ<BR>ÃÀÅ®Ã÷ÐÇÓ¦Óо¡ÓУ¬ËѱéÃÀͼ¡¢ÑÞͼºÍ¿áͼ<BR>1G¾ÍÊÇ1000Õ×£¬ÑÅ»¢µçÓÊ×ÔÖúÀ©ÈÝ£¡<BR>--0-1426866071-1097826897=:62027<BR>Content-Type: text/html; charset=gb2312<BR>Content-Transfer-Encoding: 8bit<BR><BR>
<DIV><BR>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; COLOR: black; FONT-FAMILY: Arial; mso-font-kerning: 0pt">Dear all:<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; COLOR: black; FONT-FAMILY: Arial; mso-font-kerning: 0pt"> According to the FAQ, when we calculate atomic energy within FLAPW, we should use only 1 k-point. I just can't understand this. I think if we calculate total bulk energy with 1000 k-points (for example), we should use identical k points for the calculation of atomic energy.<o:p></o:p></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; COLOR: black; FONT-FAMILY: Arial; mso-font-kerning: 0pt"> <o:p></o:p></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; COLOR: black; FONT-FAMILY: Arial; mso-font-kerning: 0pt"> The FAQ also told us for non-closed shell atoms, we should use spinpolarization. I wonder if the "closed shell atoms" is just confined to Inert atoms such as Ne, Ar etc?<o:p></o:p></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; COLOR: black; FONT-FAMILY: Arial; mso-font-kerning: 0pt"> <o:p></o:p></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-pagination: widow-orphan" align=left><SPAN lang=EN-US style="FONT-SIZE: 9pt; COLOR: black; FONT-FAMILY: Arial; mso-font-kerning: 0pt">best regards<o:p></o:p></SPAN></P></DIV>
<P><BR>
<HR SIZE=1>
<B>Do You Yahoo!?</B><BR><BR><A href="http://music.yisou.com/" target=blank>150ÍòÇúMP3·è¿ñËÑ£¬´øÄú´³ÈëÒôÀÖµîÌÃ</A><BR><A href="http://image.yisou.com/" target=blank>ÃÀÅ®Ã÷ÐÇÓ¦Óо¡ÓУ¬ËѱéÃÀͼ¡¢ÑÞͼºÍ¿áͼ</A><BR><BR><A href="http://cn.rd.yahoo.com/mail_cn/tag/1g/*http://cn.mail.yahoo.com/event/mail_1g/" target=blank>1G¾ÍÊÇ1000Õ×£¬ÑÅ»¢µçÓÊ×ÔÖúÀ©ÈÝ£¡</A><BR>--0-1426866071-1097826897=:62027--<BR><BR><BR>--__--__--<BR><BR>Message: 7<BR>Date: Fri, 15 Oct 2004 09:58:10 +0200<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>From: "francesco d'acapito" <DACAPITO@ESRF.FR><BR>Subject: [Wien] Supercell and point simmetry<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>Dear wien users<BR><BR>I'm using wien in the calculation of relaxed structures around dopants in <BR>diamond/zincblende structures. In some papers [ex. S. Lany et al. PRB 62 <BR>(2000) R2259] i've found that, in order to reduce computational time a Td <BR>point group simmetry around the dopant is mantained in the supercell (S!
C).
<BR>How is this realized in practice ?<BR><BR>Normally I define a 16 atoms SC with all independent atoms (by applying <BR>small perturbations to the coordinates in order to remove equivalency) but <BR>doing this to a 32 or 64 SC should lead to unacceptable minimization times <BR>(in my case 4-5 days for a 16 atom SC).<BR><BR>Is there a smart way to modify the original output of the program supercell <BR>to obtain a new one that preserves the Td point symmetry ?<BR>****************************************************************************<BR>dr. Francesco d'Acapito<BR>GILDA CRG c/o ESRF<BR>BP220 F-38043 Grenoble (F)<BR><BR>Tel +33 4 76882426 Fax +33 4 76882743<BR><BR>e-mail: dacapito@esrf.fr<BR>URL: http://www.esrf.fr/exp_facilities/BM8/handbook/control.html<BR>****************************************************************************<BR><BR><BR>--__--__--<BR><BR>Message: 8<BR>From: "Stefaan Cottenier" <STEFAAN.COTTENIER@FYS.KULEUVEN.AC.BE><BR>To:
<WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Subject: Re: [Wien] k-point and "closed shell atoms" in atomic energy calculation<BR>Date: Fri, 15 Oct 2004 10:27:59 +0200<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>> According to the FAQ, when we calculate atomic energy within FLAPW, we<BR>should use only 1 k-point. I just can't understand this. I think if we<BR>calculate total bulk energy with 1000 k-points (for example), we should use<BR>identical k points for the calculation of atomic energy.<BR><BR>k-points for atoms are meaningless: they have no k-dispersion (=in a<BR>spaghetti plot, all band would be perfectly flat). That means that in a<BR>single k-point there is as much information as in 1000 k-points, and there<BR>is no need to take more than 1.<BR><BR>Another way to understand this: with bigger cells in real space, the<BR>reciprocal unit cell shrinks. Therefore, you can use less k-points for big<BR>cells, because they give you the same effective sampling of recipr!
ocal
space<BR>(the number of k-point per reciprocal volume should stay constant). Now, a<BR>free atom has a unit cell of infinite volume, such that the reciprocal cell<BR>is infinitesimally small. Any number of k-points -- including just 1 -- will<BR>give you a perfect sampling for this 'reciprocal cell'.<BR><BR><BR>> The FAQ also told us for non-closed shell atoms, we should use<BR>spinpolarization. I wonder if the "closed shell atoms" is just confined to<BR>Inert atoms such as Ne, Ar etc?<BR><BR>No, it is relevant also for all atoms with closed subshells, such as Ca or<BR>Cd.<BR><BR>Stefaan<BR><BR><BR>--__--__--<BR><BR>Message: 9<BR>From: "Stefaan Cottenier" <STEFAAN.COTTENIER@FYS.KULEUVEN.AC.BE><BR>To: <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Date: Fri, 15 Oct 2004 14:50:58 +0200<BR>Subject: [Wien] spin-orbit and forces<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>Dear Wien-community,<BR><BR>In a calculation of a heavy impurity (Pb) in a heavy host lattice (hcp-Re),<BR>!
I noticed
the following behaviour which I don't understand:<BR><BR>First I relax the position of several neighbour shells around the impurity,<BR>without spin-orbit coupling (it doesn't make sense to do this with<BR>spin-orbit, as the forces by wien2k are incorrect for spin-orbit anyway).<BR>Then I rerun the relaxed case with spin-orbit (adding spin-orbit has a<BR>significant effect on e.g. the EFG of all the atoms). In this spin-orbit<BR><BR>=== message truncated ===</BLOCKQUOTE></DIV><p>
<hr size=1>
Créez gratuitement votre Yahoo! Mail avec <font color="red"><b>100 Mo de stockage !</b></font>
<br><a href="http://fr.rd.yahoo.com/mail/taglines/*http://fr.rd.yahoo.com/evt=25917/*http://fr.rd.yahoo.com/mail/mail_taglines_100/default/*http://fr.benefits.yahoo.com/">Créez votre Yahoo! Mail</a><br><br>
<font color="red"><b>Le nouveau Yahoo! Messenger est arrivé !</b></font> Découvrez toutes les nouveautés pour dialoguer instantanément avec vos amis.
<a href="http://fr.rd.yahoo.com/mail/taglines/*http://fr.rd.yahoo.com/evt=26111/*http://fr.rd.yahoo.com/messenger/mail_taglines/default/*http://fr.messenger.yahoo.com">Téléchargez GRATUITEMENT ici !</a>