<DIV><BR><BR><B><I>wien-request@zeus.theochem.tuwien.ac.at</I></B> wrote:
<BLOCKQUOTE class=replbq style="BORDER-LEFT: #1010ff 2px solid; MARGIN-LEFT: 5px; PADDING-LEFT: 5px">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: incorrect distribution over parallel nodes (Peter Blaha)<BR>2. optic under parallel (WANG Yuan Xu)<BR>3. Optical properties (Chukwuemeka Okoye)<BR>4. RE: Partial charges inside atomic spheres (stargmoon)<BR>5. Re: Optical properties (Fred Nastos)<BR>6. incorrect distribution over parallel nodes - Resolved (Igor Mazin)<BR>7. questio!
n about
sgroup (Fred Nastos)<BR>8. Re: question about sgroup (georg@chem.au.dk)<BR>9. Re: Optical properties (Chukwuemeka Okoye)<BR>10. Re: Optical properties (Fred Nastos)<BR>11. Re: Optical properties (Chukwuemeka Okoye)<BR>12. Re: Optical properties (Fred Nastos)<BR>13. (no subject) (SENAPATI, Laxmidhar)<BR>14. Re: (no subject) (Javad Hashemifar)<BR>15. EV GGA and property calculation (Dr. Sharat Chandra)<BR>16. The calculated-error of the magnetic moment (ccmp@nju.edu.cn)<BR>17. Re: The calculated-error of the magnetic moment (Stefaan Cottenier)<BR>18. The calculated-error of the magnetic moment (ccmp@nju.edu.cn)<BR>19. small bug in sgroup (Stefano Rubino)<BR>20. Re: The calculated-error of the magnetic moment (fecher)<BR>21. Re: The calculated-error of the magnetic moment (Peter Blaha)<BR>22. Re: The calculated-error of the magnetic moment (Torsten Andersen)<BR>23. How to install on IBM p650 (kongshi)<BR>24. Re: EV GGA and property calculation (Fred Nastos)<BR>25. Re: small bu!
g in
sgroup (Peter Blaha)<BR>26. Energy, forces and muffin tin radii (Leonardo Pisani)<BR>27. Re: Energy, forces and muffin tin radii (Stefaan Cottenier)<BR>28. Re: How to install on IBM p650 (Torsten Andersen)<BR>29. Re: Energy, forces and muffin tin radii (L. D. Marks)<BR>30. To LO or not to LO ? (L. D. Marks)<BR>31. Re: Energy, forces and muffin tin radii (Stefaan Cottenier)<BR>32. Re: Energy, forces and muffin tin radii (Leonardo Pisani)<BR>33. RE:how to install on IBM p650 (to Torsten Andersen) (kongshi)<BR>34. Re: RE:how to install on IBM p650 (to Torsten Andersen) (Torsten Andersen)<BR>35. Re: Energy, forces and muffin tin radii (Stefaan Cottenier)<BR>36. How to prevent parallel runs ? (fecher)<BR>37. Re: How to prevent parallel runs ? (Torsten Andersen)<BR>38. Re: How to prevent parallel runs ? (Peter Blaha)<BR>39. Re: To LO or not to LO ? (Peter Blaha)<BR>40. Re: How to prevent parallel runs ? (fecher)<BR>41. Re: Energy, forces and muffin tin radii (Leonardo Pisani)<BR>!
42. Re:
Energy, forces and muffin tin radii (Stefaan Cottenier)<BR>43. Re: How to prevent parallel runs ? (buero@luitz.at)<BR>44. Problems on running wien2k (chahra mef)<BR>45. RE: Problems on running wien2k (Jorissen Kevin)<BR>46. Re:how to install wien2k on IBM p650 (kongshi)<BR>47. Re:how to install wien2k on IBM p650 (kongshi)<BR>48. Re: Re:how to install wien2k on IBM p650 (Torsten Andersen)<BR>49. How to generate struct with StructGen (SENAPATI, Laxmidhar)<BR>50. Re: How to generate struct with StructGen (Antoine Villesuzanne)<BR>51. RE: How to generate struct with StructGen (Rashid ahmed)<BR>52. Warning msg in lstart (Hongming Weng)<BR>53. Re: Warning msg in lstart (Fred Nastos)<BR>54. wien2k_4 installation (Bohdan Andriyevsky)<BR>55. (no subject) (Belkadi Amina)<BR>56. Re: wien2k_4 installation (L. D. Marks)<BR>57. Problem in running Joint (Kalobaran Maiti)<BR>58. [Fwd: question concerning joint] (Florent Boucher)<BR>59. Minimization NAN (Leonardo Pisani)<BR>60. Re: Minimiz!
ation NAN
(L. D. Marks)<BR>61. super unit cell (Bing Zhou)<BR>62. Re: wien2k_4 installation (Peter Blaha)<BR>63. A difficulty on installing WIEN2k code ! (zhgh@theory.issp.ac.cn)<BR>64. Re: XCrysDen does not open (Torsten Andersen)<BR>65. supercell (Bing Zhou)<BR><BR>--__--__--<BR><BR>Message: 1<BR>Date: Wed, 24 Nov 2004 23:04:29 +0100 (CET)<BR>From: Peter Blaha <PBLAHA@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>To: WIEN mailing-list <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Subject: Re: [Wien] incorrect distribution over parallel nodes<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>This is probably due to an attempted load balencing, which is fine and <BR>desirable without scratch disks. <BR>Include granularity:1 in .machines<BR><BR>This should fix the distribution 1+2 k to node 1; 3+4 to node 2,....<BR><BR><BR>> I found that with a relatively large number of nodes<BR>> in simple parallelization sometimes the script<BR>> incorrectly distrubutes the k-points over the nodes,<BR>> whic!
h later
results in a crash. Here is an example.<BR>> 50 k-point were excuted on 25 machines. This is the<BR>> .machines file:<BR>> 1:compute-3-35.local<BR>> 1:compute-3-34.local<BR>> 1:compute-3-33.local<BR>> 1:compute-3-32.local<BR>> <SKIPPED><BR>> 1:compute-3-11.local<BR>> 1:compute-3-10.local<BR>> <BR>> Now see the result of running the following command:<BR>> >foreach f ( `sed 's/1://' .machines` )<BR>> > echo $f<BR>> > ssh $f "ls -trs /scratch/mazin/RUN5*"<BR>> > echo ""<BR>> >end<BR>> <BR>> Note below that<BR>> <BR>> 1680 /scratch/mazin/RUN5.vectorup_1<BR>> 1780 /scratch/mazin/RUN5.vectorup_26<BR>> 1680 /scratch/mazin/RUN5.vectordn_1<BR>> 1780 /scratch/mazin/RUN5.vectordn_26<BR>> 6608 /scratch/mazin/RUN5.vectorsoup_1<BR>> 6608 /scratch/mazin/RUN5.vectorsodn_1<BR>> 7012 /scratch/mazin/RUN5.vectorsoup_26<BR>> 7012 /scratch/mazin/RUN5.vectorsodn_26<BR>> <BR>> compute-3-34.local<!
BR>>
1716 /scratch/mazin/RUN5.vectorup_2<BR>> 1800 /scratch/mazin/RUN5.vectorup_27<BR>> 1716 /scratch/mazin/RUN5.vectordn_2<BR>> 1800 /scratch/mazin/RUN5.vectordn_27<BR>> 6748 /scratch/mazin/RUN5.vectorsoup_2<BR>> 6748 /scratch/mazin/RUN5.vectorsodn_2<BR>> 7092 /scratch/mazin/RUN5.vectorsoup_27<BR>> 7092 /scratch/mazin/RUN5.vectorsodn_27<BR>> <BR>> <SKIPPED node ?correct? 1><BR>> <BR>> compute-3-32.local<BR>> 1768 /scratch/mazin/RUN5.vectorup_4<BR>> 1744 /scratch/mazin/RUN5.vectorup_35<BR>> 1768 /scratch/mazin/RUN5.vectordn_4<BR>> 1800 /scratch/mazin/RUN5.vectordn_29<BR>> 6960 /scratch/mazin/RUN5.vectorsoup_4<BR>> 6960 /scratch/mazin/RUN5.vectorsodn_4<BR>> 0 /scratch/mazin/RUN5.vectorup_29<BR>> 0 /scratch/mazin/RUN5.vectorsoup_29<BR>> 0 /scratch/mazin/RUN5.vectorsodn_29<BR>> <BR>> <SKIPPED nodes ?incorrect? 6><BR>> <BR>> compute-3-25.local<BR>> 1792 /scratch/mazin/RUN5.vectorup_11<BR>> 1744
/scratch/mazin/RUN5.vectorup_36<BR>> 1792 /scratch/mazin/RUN5.vectordn_11<BR>> 1744 /scratch/mazin/RUN5.vectordn_36<BR>> 7056 /scratch/mazin/RUN5.vectorsoup_11<BR>> 7056 /scratch/mazin/RUN5.vectorsodn_11<BR>> 6860 /scratch/mazin/RUN5.vectorsoup_36<BR>> 6860 /scratch/mazin/RUN5.vectorsodn_36<BR>> <BR>> <THE correct is rest><BR>> <BR>> <BR>> <BR>> __________________________________ <BR>> Do you Yahoo!? <BR>> The all-new My Yahoo! - What will yours do?<BR>> http://my.yahoo.com <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>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: 2<BR>Date: Thu, 25 Nov 2004 14:54:03 +0900<BR>From: "WANG Yuan Xu" <WANG.YUANXU@NIMS.GO.JP><BR>To: "wien" <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>Subject: [Wien] optic under parallel<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>Dear all,<BR><BR>When i exec "x optic -p", the error informaion is "host: name hello not found", while other command such as "x lapw1 -p" is OK. <BR><BR>Who can tell me reason?<BR><BR><BR><BR>Best<BR><BR><BR>WANG Yuan Xu<BR>National Institute for Materials Science<BR>Computational Materials Science Center<BR>Namiki 1-1, Tsukuba 305-0044, Japan<BR>Phone +81-29-8513354-8092; Fax +81-29-8541207<BR>wang.yuanxu@nims.go.jp<BR>2004-11-25<BR><BR><BR>--__--__--<BR><BR>Message: 3<BR>Date: Thu, 25 Nov 2004 01:19:37 -0800 (PST)<BR>From: Chukwuemeka Okoye <OKOYECMI@YAHOO.COM><BR>To:
wien@zeus.theochem.tuwien.ac.at<BR>Subject: [Wien] Optical properties<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>--0-1177979422-1101374377=:77683<BR>Content-Type: text/plain; charset=us-ascii<BR><BR><BR><BR><BR><BR>Dear wien users,<BR><BR><BR><BR>I am calculating the optical conductivity of bcc iron and found that the absorptive part is not always positive. This means that a plot of Re_sigma_xx Re_sigma_yy Re_sigma_zz using file fe.absorpup has a negative part between 2.7eV and about 14.0eV. I think this is strange. This is because the mathematical _expression (per spin) for Re_sigma_xx etc. makes it impossible for it to be negative. <BR><BR><BR><BR><BR><BR>Thanks.<BR><BR><BR><BR>C M I Okoye<BR><BR><BR><BR><BR><BR><BR><BR><BR><BR><BR><BR>Chukwuemeka M I Okoye<BR><BR>Department of Physics and Astronomy,<BR><BR>University of Nigeria,Nsukka,<BR><BR>Enugu State, Nigeria.<BR><BR>+2348045257257<BR><BR>+234 42 771611<BR><BR><BR><BR>--0-1177979422-1101374377=:77683<BR>Cont!
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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB><FONT face="Times New Roman">Dear wien users,</FONT></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB><FONT face="Times New Roman"> <?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB><FONT face="Times New Roman">I am calculating the optical conductivity of bcc iron<SPAN style="mso-spacerun: yes"> </SPAN>and found that the absorptive part is not always positive. This means that a plot of Re_sigma_xx<SPAN style="mso-spacerun: yes"> </SPAN>Re_sigma_yy<SPAN style="mso-spacerun: yes"> </SPAN>Re_sigma_zz<SPAN style="mso-spacerun: yes"> </SPAN>using<SPAN style="mso-spacerun: yes"> </SPAN>file fe.absorpup has a negative part between 2.7eV and about 14.0eV. I think this is strange. This is because the mathematical _expression (per spin) for<SPAN style="mso-spacerun: yes"> </SPAN>Re_sigma_xx<SPAN style="mso-spacerun: yes"> </SPAN>etc. makes it impossible for it to be negative.<SPAN style="mso-spacerun: yes"> </SPAN></FONT></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB><FONT face="Times New Roman"></FONT></SPAN> </P><BR>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB><FONT face="Times New Roman"><o:p></o:p></FONT></SPAN> </P><BR>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB><FONT face="Times New Roman">Thanks.</FONT></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB><FONT face="Times New Roman"> <o:p></o:p></FONT></SPAN></P><BR>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB><FONT face="Times New Roman">C M I Okoye</FONT></SPAN></P></DIV></TD></TR></TBODY></TABLE></DIV></DIV></TD></TR></TBODY></TABLE></DIV></DIV></TD></TR><BR>
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<P><FONT face=courier>Chukwu<STRONG>emeka</STRONG> M I Okoye</FONT></P><BR>
<P><FONT face=courier>Department of Physics and Astronomy,</FONT></P><BR>
<P><FONT face=courier>University of Nigeria,Nsukka,</FONT></P><BR>
<P><FONT face=courier>Enugu State, <STRONG>Nigeria</STRONG>.</FONT></P><BR>
<P><FONT face=courier>+2348045257257</FONT></P><BR>
<P><FONT face=courier>+234 42 771611</FONT></P></TD></TR><BR>
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<DIV> </DIV></BLOCKQUOTE><BR>--0-1177979422-1101374377=:77683--<BR><BR><BR>--__--__--<BR><BR>Message: 4<BR>Date: Thu, 25 Nov 2004 06:28:19 -0800 (PST)<BR>From: stargmoon <STARGMOON@YAHOO.COM><BR>Subject: RE: [Wien] Partial charges inside atomic spheres<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Reply-To: wien@zeus.theochem.tuwien.ac.at<BR><BR>--0-8406118-1101392899=:53811<BR>Content-Type: text/plain; charset=us-ascii<BR><BR>Thanks a lot, Kevin.<BR><BR>Best,<BR><BR>Stargmoon<BR>Jorissen Kevin <KEVIN.JORISSEN@UA.AC.BE>wrote:<BR>To your second question :<BR><BR>charge transfer observed in calculations is always a lot smaller (easily a factor of 10, say) than the formal valence would suggest.<BR>Also, there are many ways to define the charge of an atom (and none of them is 'right', since atoms don't exist anyway ...), so one must be very careful when interpreting the numbers.<BR><BR>I would do the calculation not only for the particular compound that interests me, but also f!
or
similar compounds of which the valence is 'well established' (ie, something with CU2+ and something with Cu4+), and then compare the numbers - it is safer to interpret tendencies than numbers.<BR><BR>It is then still up to you to decide in what way you are going to measure charges - muffin tin integration? Bader? Mulliken? RA? Stockholder? ...<BR>I personally like the concept of Bader charges, but not everyone agrees.<BR><BR><BR>Kevin Jorissen<BR><BR>EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)<BR>Dept. of Physics<BR><BR>UA - Universiteit Antwerpen<BR>Groenenborgerlaan 171<BR>B-2020 Antwerpen<BR>Belgium<BR><BR>tel +32 3 2653249<BR>fax + 32 3 2653257<BR>e-mail kevin.jorissen@ua.ac.be<BR><BR><BR>________________________________<BR><BR>Van: wien-admin@zeus.theochem.tuwien.ac.at namens stargmoon<BR>Verzonden: wo 24-11-2004 17:56<BR>Aan: wien@zeus.theochem.tuwien.ac.at<BR>Onderwerp: [Wien] Partial charges inside atomic spheres<BR><BR><BR>Dear !
Prof.
Blaha and wien community,<BR><BR>To Prof. Blaha: In your paper Phys. Rev. B vol 67, p075102 (2003), table 1 shows the partial charges for one spin direction calculated inside the atomic spheres. I don't understand why the Cu s charges are larger than 1, and Cu p charges are larger than 3. Is this contradictive to Pauli repulsion principle? If not, what do the partial charges inside the atomic spheres stand for?<BR><BR>To wien community: Can we estimate the valence state of each atom in an ionic compound from first-principles calculations? For example, in the case of La2CuO4, if we just consider the neutral condition, we have two possible choices assuming oxygen takes its normal ionic state O2-: <BR>1, La takes its 2+ valence state, Cu takes its 4+ <BR>2, La takes its 3+ valence state, Cu takes its 2+ <BR>Can we determine which one is the most possible choice from our ab inito calculations?<BR><BR>Looking forward to your reply.<BR><BR>Thanks in
advance!<BR><BR>Best,<BR><BR>Stargmoon<BR><BR>________________________________<BR><BR>Do you Yahoo!?<BR>The all-new My Yahoo! - Get yours free! <BR><BR><BR>> ATTACHMENT part 2 application/ms-tnef name=winmail.dat<BR><BR><BR>---------------------------------<BR>Do you Yahoo!?<BR>Read only the mail you want - Yahoo! Mail SpamGuard.<BR>--0-8406118-1101392899=:53811<BR>Content-Type: text/html; charset=us-ascii<BR><BR>
<DIV>Thanks a lot, Kevin.<BR></DIV><BR>
<DIV>Best,</DIV><BR>
<DIV> </DIV><BR>
<DIV>Stargmoon<BR><B><I>Jorissen Kevin <Kevin.Jorissen@ua.ac.be></I></B> wrote:</DIV><BR>
<BLOCKQUOTE class=replbq style="BORDER-LEFT: #1010ff 2px solid; MARGIN-LEFT: 5px; PADDING-LEFT: 5px">To your second question :<BR><BR>charge transfer observed in calculations is always a lot smaller (easily a factor of 10, say) than the formal valence would suggest.<BR>Also, there are many ways to define the charge of an atom (and none of them is 'right', since atoms don't exist anyway ...), so one must be very careful when interpreting the numbers.<BR><BR>I would do the calculation not only for the particular compound that interests me, but also for similar compounds of which the valence is 'well established' (ie, something with CU2+ and something with Cu4+), and then compare the numbers - it is safer to interpret tendencies than numbers.<BR><BR>It is then still up to you to decide in what way you are going to measure charges - muffin tin integration? Bader? Mulliken? RA? Stockholder? ...<BR>I personally like the concept of Bader charges, but not everyone
agrees.<BR><BR><BR!<BR>>Kevin<BR>Jorissen<BR><BR>EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)<BR>Dept. of Physics<BR><BR>UA - Universiteit Antwerpen<BR>Groenenborgerlaan 171<BR>B-2020 Antwerpen<BR>Belgium<BR><BR>tel +32 3 2653249<BR>fax + 32 3 2653257<BR>e-mail kevin.jorissen@ua.ac.be<BR><BR><BR>________________________________<BR><BR>Van: wien-admin@zeus.theochem.tuwien.ac.at namens stargmoon<BR>Verzonden: wo 24-11-2004 17:56<BR>Aan: wien@zeus.theochem.tuwien.ac.at<BR>Onderwerp: [Wien] Partial charges inside atomic spheres<BR><BR><BR>Dear Prof. Blaha and wien community,<BR><BR>To Prof. Blaha: In your paper Phys. Rev. B vol 67, p075102 (2003), table 1 shows the partial charges for one spin direction calculated inside the atomic spheres. I don't understand why the Cu s charges are larger than 1, and Cu p charges are larger than 3. Is this contradictive to Pauli repulsion principle? If not, what do the partial charges inside the atomic s!
pheres
stand for?<BR><BR>To wien com!<BR>munity:<BR>Can we estimate the valence state of each atom in an ionic compound from first-principles calculations? For example, in the case of La2CuO4, if we just consider the neutral condition, we have two possible choices assuming oxygen takes its normal ionic state O2-: <BR>1, La takes its 2+ valence state, Cu takes its 4+ <BR>2, La takes its 3+ valence state, Cu takes its 2+ <BR>Can we determine which one is the most possible choice from our ab inito calculations?<BR><BR>Looking forward to your reply.<BR><BR>Thanks in advance!<BR><BR>Best,<BR><BR>Stargmoon<BR><BR>________________________________<BR><BR>Do you Yahoo!?<BR>The all-new My Yahoo! - Get yours free! <BR><BR><BR>> ATTACHMENT part 2 application/ms-tnef name=winmail.dat<BR></BLOCKQUOTE>
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