[Wien] problems with plotting the diagrams of DOS, electron density
Dear Prof. Blaha, Many thanks! I will try it again from the beginning without -c and -p flags as you suggested. We will see what happens. Best wishes, Bing You should not have set the -c flag. (( unset the complex calculation flag) And you cannot add -p to lapw2 only (not having done -p for lapw1 previously). I suggest you do it once again from the beginning. Am 15.02.2012 07:42, schrieb Zhou Bing: Dear all, I try to plot the DOS and electronic difference density diagrams for my borate minerals, before that, I tested the procedures using TiC structure according to the instructions of w2web step by step as following (also referring to p. 22 to 26 of the WIEN2k Userguide): 1. in w2web interface, I chose Electron density plot of Tasks, and I checked the file of tic.vector as required, however the file tic.vector is empty, i.e., nothing in it. So I run x lapw1 as suggested by w2web and checked tic1.vector again, this time it is not empty anymore although my computer can only display strange characters of the file on the screen; 2. then I clicked on buttons of edit tic.scf1 and edit tic.scf2 without changing anything in the two files. However, after I clicked on button of x lapw2 -c -p with Emin of -1 (ignoring Emax), there occurred such an error message as: head: cannot open `tic.in2c' for reading: No such file or directory cp: cannot stat `tic.in2c': No such file or directory old1: Subscript out of range. Since there is no such file as tic.in2c in the TiC directory, I run x lapw2 -p (i.e., without -c), then I got such error message as lapw2para lapw2.def failed. 3. I ignored the above error messages and kept going by clicking on the buttons of edit tic.in5c and x lapw5 -c on the w2web window, finally I clicked on button of rhoplot with 2D plot, min of -0.5, max of 2 and delta of 0.1, finally clicked on the button of plot the electron density. 4. Unfortunately I got nothing except a little square box with a cross in red on the w2web window. Then I clicked on the button of Download the hardcopy in PostScript format, I was told that the webpage can not found and the webpage may be missed. 5. I found there are such files with rho as :rho1, :rho2, tic1.rho, tic.rho_onedim and tic1.rhopw although the two latter files are empty. Thus, my questions are: 1. the file of tic.rho is the data file for electron density, which can be displayed by software such as Origin, Excell? 2. how can I display the proper plots of electron density and DOS on the w2web window? do I have to install some software under the WIEN2k directory for plotting? (if yes, I have to ask the permission from SSC for that) 3. do the error messages occurred during x lapw2 -c -p and lapw2para lapw2.def failed matter? if yes, how can I fix them? I am looking forward to hearing from you, any comments and helps will be highly appreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] REG: c/a Optimization
This is probably not given in any outputfile, If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a window should be something like (note works only for 5 points, but you may reduce to 5 by deleting or renaming the scf files where the points arer too far away from the minimum, if you calculated for more points) Fit of: E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4 a1 = -53886.3 a2 = -0.000104654 a3 = 2.13829e-05 a4 = -1.27083e-06 a5 = 1.45221e-05
[Wien] problems with plotting the diagrams of DOS, electron density using rhoplot without gnuplot
For plotting you need some plotting software. For densities I recommend anyway to use xcrysden Otherwise you need the standard Linux programs gnuplot and ghostview/ghostscript (gv, gs). You can also use plotgenc, which can be found at our unsupported software page, but there you need pgplot. Yes, tic.rho is the file for plotting. Am 16.02.2012 08:44, schrieb Zhou Bing: Dear all, I tried to plot electron density for TiC again from beiginning without -c and -p flags as Prof. Peter Blaha suggested. Although I have the files such as :rho1, :rho2, tic.rho, tic.rho_onedim (empty) and tic.rhopw (empty), it seems there is no softwware of gnuplot on my directory, thus, I failed in producing rhoplot.ps file after using the command of rhoplot. Therefore, it seems that I can not produce the plot of electron density through w2web or rhoplot due to lack of gnuplot. Please give me further suggestions and instructions about how to plot the DOS and electron density diagrams, thank you in advance! Bing PS: tic.rho is the original data for plotting the electron map? You should not have set the -c flag. (( unset the complex calculation flag) And you cannot add -p to lapw2 only (not having done -p for lapw1 previously). I suggest you do it once again from the beginning. Am 15.02.2012 07:42, schrieb Zhou Bing: Dear all, I try to plot the DOS and electronic difference density diagrams for my borate minerals, before that, I tested the procedures using TiC structure according to the instructions of w2web step by step as following (also referring to p. 22 to 26 of the WIEN2k Userguide): 1. in w2web interface, I chose Electron density plot of Tasks, and I checked the file of tic.vector as required, however the file tic.vector is empty, i.e., nothing in it. So I run x lapw1 as suggested by w2web and checked tic1.vector again, this time it is not empty anymore although my computer can only display strange characters of the file on the screen; 2. then I clicked on buttons of edit tic.scf1 and edit tic.scf2 without changing anything in the two files. However, after I clicked on button of x lapw2 -c -p with Emin of -1 (ignoring Emax), there occurred such an error message as: head: cannot open `tic.in2c' for reading: No such file or directory cp: cannot stat `tic.in2c': No such file or directory old1: Subscript out of range. Since there is no such file as tic.in2c in the TiC directory, I run x lapw2 -p (i.e., without -c), then I got such error message as lapw2para lapw2.def failed. 3. I ignored the above error messages and kept going by clicking on the buttons of edit tic.in5c and x lapw5 -c on the w2web window, finally I clicked on button of rhoplot with 2D plot, min of -0.5, max of 2 and delta of 0.1, finally clicked on the button of plot the electron density. 4. Unfortunately I got nothing except a little square box with a cross in red on the w2web window. Then I clicked on the button of Download the hardcopy in PostScript format, I was told that the webpage can not found and the webpage may be missed. 5. I found there are such files with rho as :rho1, :rho2, tic1.rho, tic.rho_onedim and tic1.rhopw although the two latter files are empty. Thus, my questions are: 1. the file of tic.rho is the data file for electron density, which can be displayed by software such as Origin, Excell? 2. how can I display the proper plots of electron density and DOS on the w2web window? do I have to install some software under the WIEN2k directory for plotting? (if yes, I have to ask the permission from SSC for that) 3. do the error messages occurred during x lapw2 -c -p and lapw2para lapw2.def failed matter? if yes, how can I fix them? I am looking forward to hearing from you, any comments and helps will be highly appreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] cannot find EFG
Am 16.02.2012 03:40, schrieb Yundi Quan: Hi, When calculating NiO, I cannot find EFG in case.scf. Is there a reason for that? Yundi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] cannot find EFG
WHen you do a cubic structure (NaCl) there is no EFG for symmetry reasons. Am 16.02.2012 03:40, schrieb Yundi Quan: Hi, When calculating NiO, I cannot find EFG in case.scf. Is there a reason for that? Yundi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] problems with plotting the diagrams of DOS, electron density using rhoplot without gnuplot
Dear Prof. Blaha, Many thanks for clarfying the issue for me! I will check Shanghai Supercomputer Center (SSC)to see there are such standard Linux softwares as gnuplot, ghostview/ghostscript (gv, gs) and plotgenc. SSC is using Linux system. Cheers, Bing For plotting you need some plotting software. For densities I recommend anyway to use xcrysden Otherwise you need the standard Linux programs gnuplot and ghostview/ghostscript (gv, gs). You can also use plotgenc, which can be found at our unsupported software page, but there you need pgplot. Yes, tic.rho is the file for plotting. Am 16.02.2012 08:44, schrieb Zhou Bing: Dear all, I tried to plot electron density for TiC again from beiginning without -c and -p flags as Prof. Peter Blaha suggested. Although I have the files such as :rho1, :rho2, tic.rho, tic.rho_onedim (empty) and tic.rhopw (empty), it seems there is no softwware of gnuplot on my directory, thus, I failed in producing rhoplot.ps file after using the command of rhoplot. Therefore, it seems that I can not produce the plot of electron density through w2web or rhoplot due to lack of gnuplot. Please give me further suggestions and instructions about how to plot the DOS and electron density diagrams, thank you in advance! Bing PS: tic.rho is the original data for plotting the electron map? You should not have set the -c flag. (( unset the complex calculation flag) And you cannot add -p to lapw2 only (not having done -p for lapw1 previously). I suggest you do it once again from the beginning. Am 15.02.2012 07:42, schrieb Zhou Bing: Dear all, I try to plot the DOS and electronic difference density diagrams for my borate minerals, before that, I tested the procedures using TiC structure according to the instructions of w2web step by step as following (also referring to p. 22 to 26 of the WIEN2k Userguide): 1. in w2web interface, I chose Electron density plot of Tasks, and I checked the file of tic.vector as required, however the file tic.vector is empty, i.e., nothing in it. So I run x lapw1 as suggested by w2web and checked tic1.vector again, this time it is not empty anymore although my computer can only display strange characters of the file on the screen; 2. then I clicked on buttons of edit tic.scf1 and edit tic.scf2 without changing anything in the two files. However, after I clicked on button of x lapw2 -c -p with Emin of -1 (ignoring Emax), there occurred such an error message as: head: cannot open `tic.in2c' for reading: No such file or directory cp: cannot stat `tic.in2c': No such file or directory old1: Subscript out of range. Since there is no such file as tic.in2c in the TiC directory, I run x lapw2 -p (i.e., without -c), then I got such error message as lapw2para lapw2.def failed. 3. I ignored the above error messages and kept going by clicking on the buttons of edit tic.in5c and x lapw5 -c on the w2web window, finally I clicked on button of rhoplot with 2D plot, min of -0.5, max of 2 and delta of 0.1, finally clicked on the button of plot the electron density. 4. Unfortunately I got nothing except a little square box with a cross in red on the w2web window. Then I clicked on the button of Download the hardcopy in PostScript format, I was told that the webpage can not found and the webpage may be missed. 5. I found there are such files with rho as :rho1, :rho2, tic1.rho, tic.rho_onedim and tic1.rhopw although the two latter files are empty. Thus, my questions are: 1. the file of tic.rho is the data file for electron density, which can be displayed by software such as Origin, Excell? 2. how can I display the proper plots of electron density and DOS on the w2web window? do I have to install some software under the WIEN2k directory for plotting? (if yes, I have to ask the permission from SSC for that) 3. do the error messages occurred during x lapw2 -c -p and lapw2para lapw2.def failed matter? if yes, how can I fix them? I am looking forward to hearing from you, any comments and helps will be highly appreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria
[Wien] Question about units of bulk modulus B0
Dear Prof. Blaha ad WIEN2k users, I've got a question regarding units of bulk modulus B0 - in which units is it measured? I couldn't find it in the UG. Thanks for your reply. -- Best regards, Maxim Rakitin email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru
[Wien] REG: c/a Optimization
Thanks a lot for your suggestion. I will go through it. On Thu, Feb 16, 2012 at 1:06 PM, Fecher, Gerhard fecher at uni-mainz.dewrote: This is probably not given in any outputfile, If you use 5 points for the E v/s c/a plotthe output in the w2web plot c/a window should be something like (note works only for 5 points, but you may reduce to 5 by deleting or renaming the scf files where the points arer too far away from the minimum, if you calculated for more points) Fit of: E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4 a1 = -53886.3 a2 = -0.000104654 a3 = 2.13829e-05 a4 = -1.27083e-06 a5 = 1.45221e-05 From dE/dx = 0 you find what you are looking for. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [ wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;vijaykumar gudelli [vkgudelli at gmail.com] Gesendet: Mittwoch, 15. Februar 2012 17:07 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] REG: c/a Optimization Dear Tomas Kana, Thanks a lot for your replay. But according to your suggestion I have tried : grep :LAT case.scf | tail -1 But from this command is giving the lattice constant of my last structure file. As I have given the c/a ratio from -4% to 4% in steps of 0.5, using your command I am getting the lattice constant of +4% c/a value. My question is in which output file I can find the optimized c/a value? On Tue, Feb 14, 2012 at 9:15 PM, Tomas Kana kana at seznam.czmailto: kana at seznam.cz wrote: Dear Vijaykumar Gudelli, Try to extract the values of lattice constants from your scf files: grep :LAT case.scf | tail -1 Regards Tomas Kana Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs c/a in w2web page. But I did not get the value of c/a ratio. Can any one tell me which file I have to look for this? -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.commailto:vkgudelli at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- -- Regards VIJAY KUMAR GUDELLI vkgudelli at gmail.commailto:vkgudelli at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- -- *Regards* VIJAY KUMAR GUDELLI vkgudelli at gmail.com IIT HYDERABAD Ordnance Factory, Yeddumailaram ANDHRA PRADESH INDIA Mobile No:9247245721 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/77da81e2/attachment.htm
[Wien] Question about units of bulk modulus B0
The units of B0 (printed in case.outputeos) are in GPa. On Thu, 16 Feb 2012, Maxim Rakitin wrote: Dear Prof. Blaha ad WIEN2k users, I've got a question regarding units of bulk modulus B0 - in which units is it measured? I couldn't find it in the UG. Thanks for your reply. -- Best regards, Maxim Rakitin email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] problem regarding PDOS
Respected Prof. Blaha and all dear Wien2k users, A very Good after noon to all. During calculations for PDOS, a problem QTL not supported occurs, due to which i am not able to get the PDOS. ?I have already successfully calculated the PDOS for the various systems without any such type of problem. I have tried with new directory and with new calculations in order to resolve the problem for several times but it doesn't works. Kindly give me some suggestions how to get rid of this problem. Many thanks in advance, with regards, Pooja Rana Research Scholar School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/e499c83b/attachment.htm
[Wien] plz help
, but as I said, I've no idea if these vector files are ok. Otherwise run one more iteration. The super-sp.vec, super-sp.vectorup, super-sp.vectordn files are zero but the super-sp.vectorup_2.old, super-sp.vectorup_1.old, super-sp.vectordn_2.old, super-sp.vectordn_1.old are present and non-zero. the out put of ls -alsrt *vec* is 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 19:39 super-sp.vec 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 21:15 super-sp.vectorup 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 21:19 super-sp.vectordn 442356 -rw-r--r-- 1 hashumi users 452522104 2010-10-05 12:53 super-sp.vectorup_2.old 446596 -rw-r--r-- 1 hashumi users 456859756 2010-10-05 12:53 super-sp.vectorup_1.old 442356 -rw-r--r-- 1 hashumi users 452522104 2010-10-05 13:41 super-sp.vectordn_2.old 446596 -rw-r--r-- 1 hashumi users 456859756 2010-10-05 13:41 super-sp.vectordn_1.old Kindly tell me what can i do to solve this problem. i will be very grateful to you. Thanks and Regrads Arqum Hashmi *From:* Peter Blaha pblaha at theochem.tuwien.ac.at *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Tuesday, February 14, 2012 4:17 AM *Subject:* Re: [Wien] plz help cat uplapw2.def Is there a $SCRATCH defined ? ls -alsrt *vec* are the vector files: new, non-zero,... ? Am 14.02.2012 12:53, schrieb arqum hashmi: ? Dear Users ? i am calculating the AFM Fe2O3. i run spin polarized and parallel ? calculation. after Scf caclulation. ? when i calculate DOS, click on *x lapw2 -p -up -qtl ? * ? *i t gives this error* ? ? running LAPW2 in parallel mode ? calculating QTL's from parallel vectors ? mv: cannot stat `super-sp.vectorup_1': No such file or directory ? mv: cannot stat `super-sp.vectorup_2': No such file or directory ? L2main - Error ? 0.436u 0.048s 0:00.54 87.0% 0+0k 0+1864io 0pf+0w ? ? what is this error although these two files are present there.when i ? see error file /home/hashumi/WIEN2k/Fe2O3-sp/super-sp/uplapw2.error ? it gives this ? ? Error in LAPW2 ? 'l2main' - error reading parallel vectors ? ? ? Please guide me why this error occured and how can i solve it. ? ? i will be very grateful to you. ? ? Thanks and Regards ? Arqum Hashmi ? ? ? ? ? ___ ? Wien mailing list ? Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at ? http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/078abeb2/attachment.htm
[Wien] Question about units of bulk modulus B0
GPa Am 16.02.2012 11:38, schrieb Maxim Rakitin: Dear Prof. Blaha ad WIEN2k users, I've got a question regarding units of bulk modulus B0 - in which units is it measured? I couldn't find it in the UG. Thanks for your reply. -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] problem regarding PDOS
Most likely an error in your case.int Am 16.02.2012 12:34, schrieb Pooja Rana: Respected Prof. Blaha and all dear Wien2k users, A very Good after noon to all. During calculations for PDOS, a problem QTL not supported occurs, due to which i am not able to get the PDOS. I have already successfully calculated the PDOS for the various systems without any such type of problem. I have tried with new directory and with new calculations in order to resolve the problem for several times but it doesn't works. Kindly give me some suggestions how to get rid of this problem. Many thanks in advance, with regards, /Pooja Rana //Research Scholar School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] lda+u calculation
Dear Sir/Madam, When using LSDA+U, it is recommended to first do an LSDA caculation and then turn on U. I first did an LSDA calculation to convergence. Then, I turned on U. I also did a calculation by turning on U from the very beginning. I compared the two results, and found that the later is lower in energy. Which one is correct? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/ca95f6e5/attachment.htm
[Wien] lda+u calculation
If all other things are the same, the lowest energy is correct (variational principle). Probably the spin state is different in the two cases. But...please ensure that you really have both converged. Assuming that you have a recent version, do a grep -e :MV case.scf (with case replaced as appropriate). The % value should be small for true convergence; if it is not you do not have real convergence (technically it is called a trap). 2012/2/16 Yundi Quan quanyundi at gmail.com: Dear Sir/Madam, When using LSDA+U, it is recommended to first do an LSDA caculation and then turn on U. I first did an LSDA calculation to convergence. Then, I turned on U. I also did a calculation by turning on U from the very beginning. I compared the two results, and found that the later is lower in energy. Which one is correct? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] lda+u calculation
Maybe, or maybe not! If both cases are well converged, that means that for your approximations there are two locally stable spin states. Maybe this is real, maybe not, that is hard to say. 2012/2/16 Yundi Quan quan at ms.physics.ucdavis.edu: You are right. The spin state is different in two cases. Applying U after a scf calculation seems to tend to reduce the magnetic moments. On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks L-marks at northwestern.edu wrote: If all other things are the same, the lowest energy is correct (variational principle). Probably the spin state is different in the two cases. But...please ensure that you really have both converged. Assuming that you have a recent version, do a grep -e :MV case.scf (with case replaced as appropriate). The % value should be small for true convergence; if it is not you do not have real convergence (technically it is called a trap). 2012/2/16 Yundi Quan quanyundi at gmail.com: Dear Sir/Madam, When using LSDA+U, it is recommended to first do an LSDA caculation and then turn on U. I first did an LSDA calculation to convergence. Then, I turned on U. I also did a calculation by turning on U from the very beginning. I compared the two results, and found that the later is lower in energy. Which one is correct? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] mbj and SO conflict?
Dear Bruce, ?There is no conflict per say between mBJ and SO. It is compatible. The steps I have used severally without any error follows: 1. Do a converged self-consistent calculation using DFT +SO without mBJ. 2. Copy the necessary files from the template for mBJ. Turn on the mBJ i.e. 50 in _.grr file and follow the steps in the UG. Remember to use the PRATT mixing. Best of luck. Regards? Chinedu Ekuma? Ekuma Department of Physics and Astronomy??? Louisiana State University??? ...The Ways of God are Mysterious ??? As Always I wish you God's PANACEA ? ? ? ? From: bruce.tian brucetian8080 at gmail.com To: wien at zeus.theochem.tuwien.ac.at Sent: Thursday, February 16, 2012 8:06 PM Subject: [Wien] mbj and SO conflict? Dear Prof. Blaha; Thanks for your reply! The email include two parts; 1. Calculate mbj first then add the SO. lapw0 generate the *.grr. I attached the final part of the *.output0-grr file in which there are a lot of * in the email. Please check it. PLANE WAVE CONTRIBUTION ??? TOTAL=? * ?? 2. CONSTANT TERMS (H) SPHERE? 1?? Ni1 =?? -14.458122 SPHERE? 2?? Ni2 =?? -14.458123 SPHERE? 3?? O?? =??? -2.032486 ?? ?? TOTAL VALUE =** (H) :GRR? : AVERAGE GRAD RHO / RHO? = ** ?? ELS_POTENTIAL_AT Z=0 and Z=0.5:?? 0.03323?? 0.03323 ?? ELS_POTENTIAL_AT Y=0 and Y=0.5:?? 0.0?? 0.0 :VZERO:v0,v0c,v0x**?? 0.03323** v5,v5c,v5x**?? 0.03323** :VZERY:v0,v0c,v0x**?? 0.0** v5,v5c,v5x**?? 0.0** :VZERX:v0,v0c,v0x**?? 0.07609** v5,v5c,v5x**?? 0.07609** Thanks! Calculating SO first is not a good selection. At the step 'runsp_lapw -NI -i 1' one will get the error 'the energy is not converged'. best regards? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/37845452/attachment.htm
[Wien] lda+u calculation
Hi, I'm calculating NiO which is a canonical example of using LDA+U. Your speculation is right. The non-magnetic case is the one where I started from the converged LDA calculation. Is there a reason for that? Yundi On Thu, Feb 16, 2012 at 11:27 PM, Fecher, Gerhard fecher at uni-mainz.dewrote: I guess the non-magnetic solution is the one where you started from the converged LDA calculation and the magnetic one is the one where you started with LDA+U from scratch. You did not tell much about the system you are calculating and why you used LDA+U without knowing this, any thing for explanation just stays speculation. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [ wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Yundi Quan [quanyundi at gmail.com] Gesendet: Freitag, 17. Februar 2012 03:34 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] lda+u calculation Both cases are very converged. One gives magnetic solution. The other gives non-magnetic solution. The magnetic solution is slightly lower in energy. On Thu, Feb 16, 2012 at 4:48 PM, Laurence Marks L-marks at northwestern.edu mailto:L-marks at northwestern.edu wrote: Maybe, or maybe not! If both cases are well converged, that means that for your approximations there are two locally stable spin states. Maybe this is real, maybe not, that is hard to say. 2012/2/16 Yundi Quan quan at ms.physics.ucdavis.edumailto: quan at ms.physics.ucdavis.edu: You are right. The spin state is different in two cases. Applying U after a scf calculation seems to tend to reduce the magnetic moments. On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks L-marks at northwestern.edumailto:L-marks at northwestern.edu wrote: If all other things are the same, the lowest energy is correct (variational principle). Probably the spin state is different in the two cases. But...please ensure that you really have both converged. Assuming that you have a recent version, do a grep -e :MV case.scf (with case replaced as appropriate). The % value should be small for true convergence; if it is not you do not have real convergence (technically it is called a trap). 2012/2/16 Yundi Quan quanyundi at gmail.commailto:quanyundi at gmail.com: Dear Sir/Madam, When using LSDA+U, it is recommended to first do an LSDA caculation and then turn on U. I first did an LSDA calculation to convergence. Then, I turned on U. I also did a calculation by turning on U from the very beginning. I compared the two results, and found that the later is lower in energy. Which one is correct? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto: Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.eduhttp://www.numis.northwestern.edu 1-847-491-3996tel:1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.eduhttp://www.numis.northwestern.edu 1-847-491-3996tel:1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/3f861873/attachment.htm
