From chemistry-request@server.ccl.net Sat Feb 24 22:53:16 2001 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1P3rFw10684 for ; Sat, 24 Feb 2001 22:53:15 -0500 Received: from mail.chem.tamu.edu ([165.91.177.32]) by mail.chem.tamu.edu (Post.Office MTA v3.5.3 release 223 ID# 0-64333U1000L100S0V35) with ESMTP id edu for ; Sat, 24 Feb 2001 21:53:35 -0600 Sender: yubo@ccl.net Message-ID: <3A982DA0.C5C6F283@mail.chem.tamu.edu> Date: Sat, 24 Feb 2001 21:54:41 +0000 From: Yubo Fan Organization: Chemistry Department, Texas A&M University X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: zh-CN, en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: AIM in G98 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, everyone, I always cannot use AIM in G98 to analyze bond order in a little bit more complicated molecules. One input file and tail of the output file are listed below. Would you please give me some advice to solve this problem and run the jobs successfully? input file: %mem=128MB %Chk=C:\test\NiSCHEtT.chk #P B3LYP/gen Pseudo=cards Geom=CheckPoint Guess=Read Density=Current AIM=All Ni(S2C2H2)2Ethylene (Twist conformation) 0 1 Ni 0 S 3 1.00 0.7620000000D+01 -0.4082550000D+00 0.2294000000D+01 0.7455308000D+00 0.8760000000D+00 0.5325721000D+00 S 4 1.00 0.7620000000D+01 0.1872591000D+00 0.2294000000D+01 -0.3966964000D+00 0.8760000000D+00 -0.4954003000D+00 0.1153000000D+00 0.1084434000D+01 S 1 1.00 0.3960000000D-01 0.1000000000D+01 P 3 1.00 0.2366000000D+02 -0.4815580000D-01 0.2893000000D+01 0.6258473000D+00 0.9435000000D+00 0.4715158000D+00 P 4 1.00 0.2366000000D+02 0.7131470000D-02 0.2893000000D+01 -0.1089909500D+00 0.9435000000D+00 -0.4615260000D-01 0.8400000000D-01 0.8025519700D+00 P 1 1.00 0.2400000000D-01 0.1000000000D+01 D 4 1.00 0.4272000000D+02 0.3726990000D-01 0.1176000000D+02 0.1956103000D+00 0.3817000000D+01 0.4561273000D+00 0.1169000000D+01 0.5621587000D+00 D 1 1.00 0.2836000000D+00 0.1000000000D+01 **** C H S 0 6-31G* **** Ni 0 lanl2dz Tail of output file: I. ATTRACTORS ------------------------------------------------------------------------------- Attr. Cartesian Coordinates Nucleus Density X Y Z (Distance) Total Spin ------------------------------------------------------------------------------- 1 0.000000 0.000000 0.925125 Ni (0.000000) *Divergence* *Divergence* 2 -0.000001 3.029917 -2.032474 S (0.000001) 0.25060E+04 0.00000E+00 3 -1.964879 2.595417 3.615857 S (0.000001) 0.25061E+04 0.00000E+00 4 0.000001 -3.029917 -2.032474 S (0.000001) 0.25060E+04 0.00000E+00 5 1.964879 -2.595417 3.615857 S (0.000001) 0.25061E+04 0.00000E+00 6 -2.574173 4.928011 -1.046282 C (0.000004) 0.11811E+03 0.00000E+00 7 -3.147569 4.784186 1.442081 C (0.000001) 0.11818E+03 0.00000E+00 8 2.574173 -4.928011 -1.046282 C (0.000004) 0.11811E+03 0.00000E+00 9 3.147569 -4.784186 1.442081 C (0.000001) 0.11818E+03 0.00000E+00 10 -3.203428 6.399888 -2.268959 H (0.035664) 0.41899E+00 0.00000E+00 11 -4.420166 6.154818 2.217013 H (0.035522) 0.42202E+00 0.00000E+00 12 3.203428 -6.399888 -2.268959 H (0.035664) 0.41899E+00 0.00000E+00 13 4.420166 -6.154818 2.217013 H (0.035522) 0.42202E+00 0.00000E+00 14 -0.869351 1.158493 -4.877863 C (0.000003) 0.11812E+03 0.00000E+00 15 0.869351 -1.158493 -4.877863 C (0.000003) 0.11812E+03 0.00000E+00 16 -2.828801 0.633741 -4.768791 H (0.035706) 0.42004E+00 0.00000E+00 17 -0.564544 2.288812 -6.537854 H (0.035256) 0.42235E+00 0.00000E+00 18 2.828801 -0.633741 -4.768791 H (0.035706) 0.42004E+00 0.00000E+00 19 0.564544 -2.288812 -6.537854 H (0.035256) 0.42235E+00 0.00000E+00 ------------------------------------------------------------------------------- II. CRITICAL POINTS ON ATTRACTOR INTERACTION LINES ------------------------------------------------------------------------------- Line Attractors Cartesian Coordinates Density A B X Y Z Total Spin ------------------------------------------------------------------------------- 1 2 1 -0.005565 1.348477 -0.412409 0.75266E-01 0.00000E+00 2 3 1 -0.887620 1.205292 2.141234 0.78268E-01 0.00000E+00 3 4 1 0.005565 -1.348477 -0.412409 0.75266E-01 0.00000E+00 4 5 1 0.887620 -1.205292 2.141234 0.78268E-01 0.00000E+00 5 6 2 -1.419226 4.046907 -1.535451 0.19399E+00 0.00000E+00 6 7 3 -2.521763 3.639626 2.560977 0.19973E+00 0.00000E+00 7 7 6 -2.845959 4.840924 0.194312 0.33228E+00 0.00000E+00 8 8 4 1.419226 -4.046907 -1.535451 0.19399E+00 0.00000E+00 9 9 5 2.521763 -3.639626 2.560977 0.19973E+00 0.00000E+00 10 9 8 2.845959 -4.840924 0.194312 0.33228E+00 0.00000E+00 11 10 6 -2.981231 5.889433 -1.854715 0.27469E+00 0.00000E+00 12 11 7 -3.985750 5.685232 1.957226 0.27646E+00 0.00000E+00 13 12 8 2.981231 -5.889433 -1.854715 0.27469E+00 0.00000E+00 14 13 9 3.985750 -5.685232 1.957226 0.27646E+00 0.00000E+00 15 14 2 -0.485533 2.044772 -3.553082 0.16866E+00 0.00000E+00 16 15 4 0.485533 -2.044772 -3.553082 0.16866E+00 0.00000E+00 17 15 14 0.000000 0.000000 -4.857655 0.24385E+00 0.00000E+00 18 16 14 -2.159609 0.810887 -4.799333 0.27551E+00 0.00000E+00 19 17 14 -0.663543 1.902693 -5.963479 0.27514E+00 0.00000E+00 20 18 15 2.159609 -0.810887 -4.799333 0.27551E+00 0.00000E+00 21 19 15 0.663543 -1.902693 -5.963479 0.27514E+00 0.00000E+00 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Line Density Ellipticity Hessian eigenvalues and eigenvectors Laplacian Eig X Y Z ------------------------------------------------------------------------------- 1 0.2900E+00 0.4240E-01 -0.7535E-01 -0.99939 -0.02120 0.02773 -0.7229E-01 -0.00495 -0.70026 -0.71387 0.4377E+00 0.03455 -0.71357 0.69973 2 0.2432E+00 0.5070E-01 -0.8275E-01 -0.46101 0.47121 -0.75195 -0.7875E-01 0.77390 0.62812 -0.08086 0.4047E+00 0.43421 -0.61922 -0.65424 3 0.2900E+00 0.4240E-01 -0.7535E-01 0.99939 0.02120 0.02773 -0.7229E-01 0.00495 0.70026 -0.71387 0.4377E+00 -0.03455 0.71357 0.69973 4 0.2432E+00 0.5070E-01 -0.8275E-01 0.46101 -0.47121 -0.75195 -0.7875E-01 -0.77390 -0.62812 -0.08086 0.4047E+00 -0.43421 0.61922 -0.65424 5 -0.3364E+00 0.1121E+00 -0.3006E+00 0.14848 -0.29533 0.94379 -0.2703E+00 0.61481 0.77508 0.14582 0.2344E+00 -0.77458 0.55859 0.29665 6 -0.3919E+00 0.1750E+00 -0.2846E+00 0.55565 -0.42263 -0.71599 -0.2422E+00 0.75131 0.62404 0.21470 0.1349E+00 0.35607 -0.65723 0.66428 7 -0.9340E+00 0.3667E+00 -0.6942E+00 -0.61766 0.78030 -0.09808 -0.5079E+00 0.75300 0.62276 0.21252 0.2681E+00 0.22691 0.05741 -0.97222 8 -0.3364E+00 0.1121E+00 -0.3006E+00 -0.14848 0.29533 0.94379 -0.2703E+00 -0.61481 -0.77508 0.14582 0.2344E+00 0.77458 -0.55859 0.29665 9 -0.3919E+00 0.1750E+00 -0.2846E+00 -0.55565 0.42263 -0.71599 -0.2422E+00 -0.75131 -0.62404 0.21470 0.1349E+00 -0.35607 0.65723 0.66428 10 -0.9340E+00 0.3667E+00 -0.6942E+00 0.61766 -0.78030 -0.09808 -0.5079E+00 -0.75300 -0.62276 0.21252 0.2681E+00 -0.22691 -0.05741 -0.97222 11 -0.9535E+00 0.4784E-01 -0.7456E+00 0.67293 -0.26519 -0.69054 -0.7116E+00 0.66700 0.62115 0.41144 0.5038E+00 0.31982 -0.73746 0.59487 12 -0.9778E+00 0.7454E-02 -0.7512E+00 -0.19878 0.32318 -0.92523 -0.7456E+00 0.75136 0.65640 0.06785 0.5190E+00 0.62924 -0.68169 -0.37330 13 -0.9535E+00 0.4784E-01 -0.7456E+00 -0.67293 0.26519 -0.69054 -0.7116E+00 -0.66700 -0.62115 0.41144 0.5038E+00 -0.31982 0.73746 0.59487 14 -0.9778E+00 0.7454E-02 -0.7512E+00 0.19878 -0.32318 -0.92523 -0.7456E+00 -0.75136 -0.65640 0.06785 0.5190E+00 -0.62924 0.68169 -0.37330 15 -0.2483E+00 0.7428E-01 -0.2538E+00 0.85214 -0.51640 0.08480 -0.2362E+00 -0.46045 -0.66284 0.59045 0.2417E+00 -0.24870 -0.54219 -0.80261 16 -0.2483E+00 0.7428E-01 -0.2538E+00 -0.85214 0.51640 0.08480 -0.2362E+00 0.46045 0.66284 0.59045 0.2417E+00 0.24870 0.54219 -0.80261 17 -0.5502E+00 0.9471E-02 -0.4450E+00 0.00000 0.00000 -1.00000 -0.4408E+00 -0.80700 -0.59055 0.00000 0.3356E+00 -0.59055 0.80700 0.00000 18 -0.9543E+00 0.7519E-02 -0.7383E+00 0.14939 -0.67812 -0.71961 -0.7328E+00 -0.21308 0.68860 -0.69313 0.5168E+00 0.96555 0.25688 -0.04163 19 -0.9490E+00 0.9484E-02 -0.7356E+00 0.14624 0.80988 0.56808 -0.7287E+00 -0.97924 0.19999 -0.03303 0.5153E+00 -0.14036 -0.55146 0.82231 20 -0.9543E+00 0.7519E-02 -0.7383E+00 -0.14939 0.67812 -0.71961 -0.7328E+00 0.21308 -0.68860 -0.69313 0.5168E+00 -0.96555 -0.25688 -0.04163 21 -0.9490E+00 0.9484E-02 -0.7356E+00 -0.14624 -0.80988 0.56808 -0.7287E+00 0.97924 -0.19999 -0.03303 0.5153E+00 0.14036 0.55146 0.82231 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Line Buckling Distance to attractor A Distance to attractor B Angle dev. Arc Line Differ. Arc Line Differ. A B ------------------------------------------------------------------------------- 1 0.0162 2.33523 2.33493 0.00030 1.90242 1.89932 0.00310 0.73 7.11 2 0.0256 2.29601 2.29509 0.00092 1.93520 1.92861 0.00659 1.06 10.69 3 0.0162 2.33523 2.33493 0.00030 1.90242 1.89932 0.00310 0.73 7.11 4 0.0256 2.29601 2.29509 0.00092 1.93520 1.92861 0.00659 1.06 10.69 5 0.0461 1.53371 1.53282 0.00089 1.81554 1.81535 0.00018 3.97 1.88 6 0.0170 1.71869 1.71860 0.00009 1.58534 1.58533 0.00002 1.07 0.54 7 0.0207 1.28526 1.28496 0.00030 1.27345 1.27300 0.00045 2.32 2.78 8 0.0461 1.53371 1.53282 0.00089 1.81554 1.81535 0.00018 3.97 1.88 9 0.0170 1.71869 1.71860 0.00009 1.58534 1.58533 0.00002 1.07 0.54 10 0.0207 1.28526 1.28496 0.00030 1.27345 1.27300 0.00045 2.32 2.78 11 0.0095 0.69393 0.69393 0.00000 1.32107 1.32045 0.00061 0.73 2.61 12 0.0050 0.69045 0.69045 0.00000 1.33438 1.33409 0.00028 0.27 1.64 13 0.0095 0.69393 0.69393 0.00000 1.32107 1.32045 0.00061 0.73 2.61 14 0.0050 0.69045 0.69045 0.00000 1.33438 1.33409 0.00028 0.27 1.64 15 0.0256 1.63958 1.63947 0.00011 1.87622 1.87577 0.00045 0.93 1.36 16 0.0256 1.63958 1.63947 0.00011 1.87622 1.87577 0.00045 0.93 1.36 17 0.0202 1.44903 1.44855 0.00048 1.44903 1.44855 0.00048 2.60 2.60 18 0.0070 0.69292 0.69292 0.00000 1.33889 1.33857 0.00033 0.49 1.88 19 0.0073 0.69914 0.69914 0.00000 1.33250 1.33220 0.00030 0.52 1.84 20 0.0070 0.69292 0.69292 0.00000 1.33889 1.33857 0.00033 0.49 1.88 21 0.0073 0.69914 0.69914 0.00000 1.33250 1.33220 0.00030 0.52 1.84 ------------------------------------------------------------------------------- II-1. RING POINTS ------------------------------------------------------------------------------- Ring Cartesian Coordinates Attractors X Y Z ------------------------------------------------------------------------------- 1 ( 5-membered) 0.000000 0.000000 -2.414349 1 4 15 14 2 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Ring Density Hessian eigenvalues and eigenvectors Total Spin Eig X Y Z ------------------------------------------------------------------------------- 1 0.1920E-01 0.0000E+00 -0.1076E-01 0.99033 0.13875 0.00000 0.3626E-01 0.00000 0.00000 -1.00000 0.6343E-01 -0.13875 0.99033 0.00000 ------------------------------------------------------------------------------- II-2. CAGE POINTS ------------------------------------------------------------------------------- Cage Cartesian Coordinates Rings X Y Z ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Cage Density Hessian eigenvalues and eigenvectors Total Spin Eig X Y Z ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- 19 attractors - 21 bond point(s) + 1 ring point(s) - 0 cage point(s) = * The Hopf-Poincare condition cannot be satisfied. Apparently some critical points are missing. Abort! Error termination via Lnk1e in C:\G98W\l609.exe. Job cpu time: 0 days 0 hours 2 minutes 26.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Thanks in advance Yubo -- ============================================================ Yubo Fan Email: yubofan@mail.chem.tamu.edu Department of Chemistry Tel: 1-979-845-7222 Texas A&M University College Station, TX 77843 ============================================================ From chemistry-request@server.ccl.net Sat Feb 24 23:35:07 2001 Received: from web9611.mail.yahoo.com (web9611.mail.yahoo.com [216.136.131.10]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f1P4Z6w10822 for ; Sat, 24 Feb 2001 23:35:07 -0500 Message-ID: <20010225043512.57745.qmail@web9611.mail.yahoo.com> Received: from [161.142.10.11] by web9611.mail.yahoo.com; Sat, 24 Feb 2001 20:35:12 PST Date: Sat, 24 Feb 2001 20:35:12 -0800 (PST) From: sohail qamar Subject: *maintainence of sun.sparc solaris8 To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii I am posting this to ccl ,might be some person know the answer.Though its not relateed to chemistry but still there are friends who are working with unix (solaris) I was runing mpich (message passing interface programme on sun.sparc solaris8 when I by mistake change the name of /usr/lib to /usr/lib/lib_rename-mpich.After which the system is not responding to any of the commands except pwd cd echo export .The system is requiring /usr/lib/ld.so.1 (i forget actual name).any how is there any way that i can rename /usr/lib_rename-mpich to /usr/lib any suggestion. Thanks sohail. __________________________________________________ Do You Yahoo!? Get email at your own domain with Yahoo! Mail. http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Sun Feb 25 00:49:41 2001 Received: from ccl.net (ccl.net [192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1P5new11088 for ; Sun, 25 Feb 2001 00:49:40 -0500 Received: from krakow.ccl.net (krakow.ccl.net [192.148.249.195]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id AAA25680; Sun, 25 Feb 2001 00:49:39 -0500 (EST) Date: Sun, 25 Feb 2001 00:49:38 -0500 (EST) From: Jan Labanowski To: sohail qamar cc: chemistry@ccl.net Subject: Re: *maintainence of sun.sparc solaris8 In-Reply-To: <20010225043512.57745.qmail@web9611.mail.yahoo.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII if you cannot do mv /usr/lib/lib_rename-mpich /usr/lib I do not see much chance beside: 1) remove the hard drive from your solaris sparc. 2) change its SCSI ID to something high, say 4 with jumpers which should be on the drive. 3) Take a PC case, or external disk case, a scsi cable (assuming that you have one) 4) Power down some other sparc station. Attach the drive to this machine and boot. The machine should recognize the drive during boot, and give you the device number. 5) Make some mount point on the other machine, say, /mnt/mydisk 6) Enter the dev and mount point to /etc/vfstab (look how the other native drives to the machine are mounted), say /dev/dsk/c0t0d0s4 /dev/rdsk/c0t0d0s4 /mnt/mydisk ufs 1 no Then say: mount /mnt/mydisk 7) cd /mnt/mydisk/usr mv lib_rename-mpich lib 8) shutdown the machine, detach the disk, put it in the original machine, and reboot. Jan On Sat, 24 Feb 2001, sohail qamar wrote: > I am posting this to ccl ,might be some person know > the answer.Though its not relateed to chemistry but > still there are friends who are working with unix > (solaris) > > > I was runing mpich (message passing interface > programme on sun.sparc solaris8 when I by mistake > change the name of /usr/lib to > /usr/lib/lib_rename-mpich.After which the system is > not responding to any of the commands except pwd cd > echo export .The system is requiring /usr/lib/ld.so.1 > (i forget actual name).any how is there any way that i > can rename /usr/lib_rename-mpich to /usr/lib > > any suggestion. > Thanks > sohail. > > __________________________________________________ > Do You Yahoo!? > Get email at your own domain with Yahoo! Mail. > http://personal.mail.yahoo.com/ > Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/ From chemistry-request@server.ccl.net Sun Feb 25 07:36:37 2001 Received: from rohling.tbi.univie.ac.at (rohling.tbi.univie.ac.at [131.130.44.58]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1PCaaw19976 for ; Sun, 25 Feb 2001 07:36:36 -0500 Received: (from silmar@localhost) by rohling.tbi.univie.ac.at (8.11.0/8.11.0) id f1PCaeb00974 for chemistry@ccl.net; Sun, 25 Feb 2001 13:36:40 +0100 Date: Sun, 25 Feb 2001 13:36:36 +0100 From: Silmar Andrade do Monte To: chemistry@ccl.net Subject: Symmetry breaking solutions Message-ID: <20010225133636.A897@rohling> Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-Mailer: Balsa 1.0.1 Lines: 8 Hi all, Does anybody know if it is possible to achieve charge-localized solutions(these are achieved with localized orbitals i guess) with g98? My task is, with this aproach, obtain symmetry-broken solutions for the HF solutions(C2v) whitin D2h nuclear symmetry(for H4+). Thanks in advance, Silmar. From chemistry-request@server.ccl.net Sun Feb 25 09:05:12 2001 Received: from schrodinger.com (root@thermidore.schrodinger.com [192.156.98.99]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1PE5Bw20147 for ; Sun, 25 Feb 2001 09:05:11 -0500 Received: from tandoori.schrodinger.com (root@tandoori.schrodinger.com [216.216.237.99]) by schrodinger.com (8.8.5/8.8.5) with ESMTP id GAA25290; Sun, 25 Feb 2001 06:04:49 -0800 Received: from sally.schrodinger.com (shenkin@sally.schrodinger.com [216.216.237.92]) by tandoori.schrodinger.com (8.8.5/8.8.5) with ESMTP id JAA05056; Sun, 25 Feb 2001 09:04:46 -0500 Received: from localhost (shenkin@localhost) by sally.schrodinger.com (8.8.8/8.8.5) with ESMTP id JAA01039; Sun, 25 Feb 2001 09:04:46 -0500 X-Authentication-Warning: sally.schrodinger.com: shenkin owned process doing -bs Date: Sun, 25 Feb 2001 09:04:46 -0500 (EST) From: Peter Shenkin To: sohail qamar cc: chemistry@ccl.net Subject: Re: CCL:*maintainence of sun.sparc solaris8 In-Reply-To: <20010225043512.57745.qmail@web9611.mail.yahoo.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, You could try setting LD_LIBRARHY_PATH to /usr/lib/lib_rename-mpich. For example, if you use csh or tcsh, try: setenv LD_LIBRARY_PATH /usr/lib/lib_rename-mpich For ksh or bash, it would would be: export LD_LIBRARY_PATH=/usr/lib/lib_rename-mpich If you're running a really minimal sh, it would be: LD_LIBRARY_PATH=/usr/lib/lib_rename-mpich export LD_LIBRARY_PATH On launching an executable, the system looks for shared libraries first in LD_LIBRARY_PATH, then in the "standard" places. If you are still logged in and have a shell (and it sounds like this is your situation), then you should be able set the env. variable. Good luck! -P. On Sat, 24 Feb 2001, sohail qamar wrote: > I am posting this to ccl ,might be some person know > the answer.Though its not relateed to chemistry but > still there are friends who are working with unix > (solaris) > > > I was runing mpich (message passing interface > programme on sun.sparc solaris8 when I by mistake > change the name of /usr/lib to > /usr/lib/lib_rename-mpich.After which the system is > not responding to any of the commands except pwd cd > echo export .The system is requiring /usr/lib/ld.so.1 > (i forget actual name).any how is there any way that i > can rename /usr/lib_rename-mpich to /usr/lib > > any suggestion. > Thanks > sohail. > > __________________________________________________ > Do You Yahoo!? > Get email at your own domain with Yahoo! Mail. > http://personal.mail.yahoo.com/ > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Sun Feb 25 17:46:17 2001 Received: from mail-a.bcc.ac.uk (mail-a.bcc.ac.uk [144.82.100.21]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1PMkGw21487 for ; Sun, 25 Feb 2001 17:46:16 -0500 Received: from dns (actually host oganov-jpb98.geol.ucl.ac.uk) by mail-a.bcc.ac.uk with SMTP (Mailer); Sun, 25 Feb 2001 22:46:21 +0000 Reply-To: "a.oganov" From: "Artem R. Oganov" To: CHEMISTRY Subject: Mott insulators and DFT Date: Sun, 25 Feb 2001 22:45:10 -0000 Message-ID: MIME-Version: 1.0 Content-Type: multipart/related; boundary="----=_NextPart_000_0000_01C09F7C.9B87C020" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 This is a multi-part message in MIME format. ------=_NextPart_000_0000_01C09F7C.9B87C020 Content-Type: multipart/alternative; boundary="----=_NextPart_001_0001_01C09F7C.9B90E7E0" ------=_NextPart_001_0001_01C09F7C.9B90E7E0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit BlankDear CCLers, I have the following question: It is known that DFT within the LDA and GGA gives no band gap for such transition metal oxides as FeO, CoO, NiO, which in fact are insulators (Mott insulators). Are there any ideas about how serious this error is? I suspect that there may be no real error: I understand that Kohn-Sham eigenvalues and electronic density of states are, strictly speaking, meaningless. Therefore, the absence of a band gap does not mean anything - even more it does not mean that the material is a metal. There might be other, more rigorous, ways to calculate the electrical conductivity from DFT - but I am not aware of any such work. On the other hand, GGA and LDA are known to reproduce many properties (elastic constants, equation of state, magnetic ordering, magnetic moments) of these oxides really well - at nearly the same level as they reproduce the properties, e.g., of MgO or NaCl. I would like to hear your ideas on: 1. The applicability of LDA/GGA to Mott insulators: can we use DFT at all, what we can and what we cannot calculate. 2. If there is any error at all, how serious it is. 3. How to calculate the electrical conductivity from DFT. Were such calculations done for any of the Mott insulators? 4. What is the best way of treating Mott insulators, especially at high pressures? LDA+U seems to be not too reliable at high pressures. Hartree-Fock would definitely give a band gap - but it gives it even for the free electron case! What else does exist? I will summarise the replies on request. Cheers, Artem R. Oganov ----------------------------------------------------- Artem R. Oganov Department of Geological Sciences University College London Gower Street London WC1E 6BT tel: +44 (020)-7679-3344 fax: +44 (020)-7387-1612 email: a.oganov@ucl.ac.uk http://slamdunk.geol.ucl.ac.uk/~artem --------------------------------------------------- ------=_NextPart_001_0001_01C09F7C.9B90E7E0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Blank
Dear CCLers,
 
I have the = following question:=20
 
It is known that DFT within the = LDA and GGA=20 gives no band gap for such transition metal oxides as FeO, CoO, NiO, = which in=20 fact are insulators (Mott insulators). Are there any ideas about how=20 serious this error is?
 
I suspect that there may be no = real error: I=20 understand that Kohn-Sham eigenvalues and electronic density of states = are,=20 strictly speaking, meaningless. Therefore, the absence of a band gap = does not=20 mean anything - even more it does not mean that the material is a = metal.=20 There might be other, more rigorous, ways to calculate the electrical=20 conductivity from DFT - but I am not aware of any such work. On the = other hand,=20 GGA and LDA are known to reproduce many properties (elastic constants, = equation=20 of state, magnetic ordering, magnetic moments) of these oxides really = well - at=20 nearly the same level as they reproduce the properties, e.g., of = MgO or=20 NaCl.
 
I would like to hear your ideas = on:=20
1. The applicability of LDA/GGA = to Mott=20 insulators: can we use DFT at all, what we can and what we = cannot=20 calculate.
2. If there is any error at all, = how serious=20 it is.
3.  How to calculate the electrical = conductivity from=20 DFT. Were such calculations done for any of the Mott=20 insulators? 
4. What is the best way of = treating Mott=20 insulators, especially at high pressures? LDA+U seems to be not too = reliable at=20 high pressures. Hartree-Fock = would=20 definitely give a band gap - but it gives it even for the free electron case! What else = does exist?=20
 
I will summarise the replies on = request.=20
 
Cheers,
 
Artem R. Oganov
 
-----------------------------------------------------
Artem R. Oganov
Department of Geological Sciences
University College London
Gower Street
London WC1E 6BT
 
tel: +44 (020)-7679-3344
fax: +44 (020)-7387-1612
http://slamdunk.geol.ucl.a= c.uk/~artem
---------------------------------------------------

 

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