[Wien] Fortran compiler compilation problem
Dear Sahmik, One need to install the compiler/mkl files under ROOT user only. All the best, R.K.Thapa = Physics Deptt, Mizoram University Aizawl 2010/9/3 shamik chakrabarti shamikphy at gmail.com Dear wien2k users, I want to install wien2k_08. For that I am trying to install a fortran compiler l_fc_p_10.1.018.tar.gz in a system have fedora 10 as operating system. I know root password of the system too. After untarring I moved to the directory l_fc_p_10.1.018 and type the command ./install.sh. After that the screen showed: Please make your selection by entering an option: 1. Install as a root. 2. Install as sudo to root. 3. Install as current user. h. Help. x. Exit. Please type a selection: I enter option 3...then it appears as: Proceeding with non-root installation. *./install.sh: line 346: ./secore: Permission denied* * * *I have also tried with the option 'install as a root'but the same dialogue appeared all the time. I am not able to proceed further. Any suggestion in this regard will be very fruitful to me. Thanks in advance,* * * *with regards, * -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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/20100907/080d13ec/attachment.htm
[Wien] problem in obtaining graphs for charge density and band structure for TiC
Dear Prof. Blaha, It is to bring to your kind notice that while working on TiC problem as per instruction in the user manual we are able to obtain the density of states curves X ray spectra as given in the manual. However when we tried charge density plots the band structure diagram, the same are not obtained. Also, we do not get any error message.The reason for the same is not clear to us. In manual there is a mention of installing gnu plot but it is not clear as from which source and how it can be installed on Linux platform.But since the density of states diagram X ray spectra are obtained as given in the manual, we expect that the charge density plots and band structure diagrams are not being obtained due to some other problem. I therefore request you to kindly suggest some solution for the problem.If it is due to the requirement of gnu plot then kindly suggest the source and procedure for installing the same. Thanking you, Yours Sincerely Varsha goyal -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/651c728a/attachment.htm
[Wien] problem in obtaining graphs for charge density and band structure for TiC
Dear Varsha Goyal, Try to calculate charge density with XCrysDen (first download and install from http://xcrysden.org) as described in the User Guide. regards, Yurko 2010/9/7 Varsha Goyal email.varsha at gmail.com: Dear Prof. Blaha, It is to bring to your kind notice that while working on TiC problem as per instruction in the user manual we are able to obtain the density of states curves X ray spectra as given in the manual. However when we tried charge density plots the band structure diagram, the same are not? obtained. Also, we do not get any error message.The reason for the same is not clear to us. In manual there is a mention of installing gnu plot? but it is not clear as from which source and how it can be installed on Linux platform.But since the density of states diagram X ray spectra are obtained as given in the manual, we expect that the charge density plots and band structure diagrams are not? being obtained due to some other problem. I therefore request you? to kindly suggest some solution for the problem.If it is due to the requirement of gnu plot then kindly? suggest the source and procedure for installing the same. Thanking you, ?Yours Sincerely Varsha goyal ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] Strange discontinuity for GGA calculations
Sorry, but I cannot reproduce your results. With good parameters I get nice and smooth curves. The lattice parameter (PBE) is near 8.73, which is smaller than in your plots. The RMT dependency is quite small, provided you use good parameters: RKmax=10 (9 is probably almost ok) NUMK: I used 11000 (22x22x22) points in full-BZ.(16x16x16 leads to some noise) Most important for GGA calculations: You have to use a VERY good FFT mesh for the xc-energy, in particular for smaller spheres. I used IFFT 5 (instead of the default 2) in case.in0 I attach some plots. Am 07.09.2010 04:58, schrieb Natalie Holzwarth: Dear Wien2k mailing list, For many years, we have been using the wien2k code as a standard for comparing our PAW calculations. Recently, we noticed some difficulties particularly with GGA calculations. The attached example is for Sc in an fcc structure using what we think are well converged parameters (RMT*KMAX=9, GMAX=14, 16x16x16 kpoints). We calculate the total energy versus lattice constant both for lda and gga varying RMT to make sure that there is no sensitivity to the linear LAPW/APW parameters. RMT = 2.0, 1.6, and 1.5 for lda/gga, lda1/gga1, and lda2/gga2, respectively. The binding energy curves are identical for the 3 lda calculations. But for the gga calculations, there seems to be a very strange discontinuity at the lattice constant of 9.0 which is very sensitive to the choice of RMT. The Sc.in1 file that we used for gga is attached and was obtained from running lstart. Of course I will be very embarrassed if there is a typo in our files, but we have not been able to discover it for several days. Any advice will be very much appreciated.Thanks, kindly, Natalie Holzwarth N. A. W. Holzwarthemail: natalie at wfu.edu Department of Physics www: http://www.wfu.edu/~natalie Wake Forest Universityvoice: 336-758-5510 Winston-Salem, NC 27109-7507fax: 336-758-6142 U. S. A. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- -- next part -- A non-text attachment was scrubbed... Name: eplot_2.0_rkm10_11000k_ifft.ps.gz Type: application/x-gzip Size: 4453 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/8f0ea98b/attachment.gz -- next part -- A non-text attachment was scrubbed... Name: eplot_1.5_rkm10_11000k_ifft.ps.gz Type: application/x-gzip Size: 4448 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/8f0ea98b/attachment-0001.gz -- next part -- A non-text attachment was scrubbed... Name: eplot_1.7_rkm10_11000k_ifft.ps.gz Type: application/x-gzip Size: 4426 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/8f0ea98b/attachment-0002.gz
[Wien] problem in execution
Respected Prof. Blaha, Sir, I am getting the following message when i am trying to run Wien2k . Commandline: x nn Program input is: 2 /home/gga/new-wien/nn: error while loading shared libraries: libguide.so: cannot open shared object file: No such file or directory 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/gga/new-wien/nn nn.def failed Further that during execution of the programme I also am unable to find the mixer file genereted during initialisation. Kindly help me by guiding so that I can run the programme successfully and complete my work. With kind regards and thanks, Pooja Rana Research Scholar Condensed Matter Theory Group 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/20100907/8241c9a1/attachment.htm
[Wien] core charge leakage in wien2k_10.1
Dear Wien2k users, I am having some problem initializing a job with the latest version of Wien2k. I did not have this problem with version 9.2. I have used exactly the same case.struct file that I have used before but with 10.1 it keeps giving me the following warning message. WARNING: R0 for atom 1 Z= 31.00 too big WARNING: R0 for atom -2 Z= 31.00 too big WARNING: R0 for atom -3 Z= 31.00 too big WARNING: R0 for atom 4 Z= 26.00 too big WARNING: R0 for atom -5 Z= 31.00 too big WARNING: R0 for atom -6 Z= 31.00 too big WARNING: R0 for atom -7 Z= 33.00 too big WARNING: R0 for atom -8 Z= 33.00 too big WARNING: R0 for atom -9 Z= 33.00 too big WARNING: R0 for atom -10 Z= 33.00 too big Check Fe111.outputst for which atom/states the core-leakage occurs and rerun lstart with lower core-seperation energy (or increase RMT) TOTAL CORE-CHARGE: 18.00 TOTAL CORE-CHARGE INSIDE SPHERE: 17.998823 TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.001177 I can't increase the RMT since I already have used the largest possible value but I am not sure how much I should change the core separation energy. I would appreciate if anyone can explain me why this warning appears in the new version only. Thanks, Fhokrul -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/34137f8e/attachment.htm
[Wien] core charge leakage in wien2k_10.1
This error message is perhaps a bit misleading. Note that the actual message is about R0, not about RMT: WARNING: R0 for atom 1 Z= 31.00 too big Stefaan
[Wien] problem in execution
http://www.google.com/#hl=ensource=hpq=libguide.so%3A+cannot+open+shared+object+file%3A+No+such+file+or+directoryaq=faqi=aql=oq=gs_rfai=Cr9nyQTyGTPb2MYzmNO-52agGqgQFT9DpPOApbx=1fp=ade740c5a19a9b65 2010/9/7 Pooja Rana pooja_fizix at ymail.com Respected Prof. Blaha, Sir, I am getting the following message when i am trying to run Wien2k . Commandline: *x nn * Program input is: *2 * /home/gga/new-wien/nn: error while loading shared libraries: libguide.so: cannot open shared object file: No such file or directory 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /home/gga/new-wien/nn nn.def failed Further that during execution of the programme I also am unable to find the mixer file genereted during initialisation. Kindly help me by guiding so that I can run the programme successfully and complete my work. With kind regards and thanks, *Pooja Rana **Research Scholar Condensed Matter Theory Group 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 -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/5af87e91/attachment.htm
[Wien] core charge leakage in wien2k_10.1
Hi Stefaan, Thanks. I did notice the warning about R0 and before I sent my earlier email I reduced it to 0.8 from the defalt value 0.0001 but the warning persited. But now I have reduced it further to 0.1 and its working. Thanks again, Fhokrul Date: Tue, 7 Sep 2010 15:20:31 +0200 From: Stefaan.Cottenier at UGent.be To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] core charge leakage in wien2k_10.1 This error message is perhaps a bit misleading. Note that the actual message is about R0, not about RMT: WARNING: R0 for atom 1 Z= 31.00 too big Stefaan ___ 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/20100907/ce8c68e3/attachment.htm
[Wien] Freestanding Pb slab calculation
So many things 0. 6 layers of Pb and 12 of vacuum is strange. I normally use 2/3 crystal, 1/3 vacuum. 1. Don't ignore the changes Wien2k suggests -- use them 2. You will need to do a minimization of the positions before you can look at the band structure. 3. Use a centro-symmetric structure, it avoids many potential pitfalls as well as being faster. 4. Not sure what your RMT's are, but 5.0 for RKMAX if you have RMT's of 2.0 (or larger) is really small. 5. I recommend using a smaller TEMP term (0.0018, i.e. room temperature). A larger value was useful for the old mixer but is no longer so useful. 6. I strongly recommend using TEMPS, not TEMP as TEMPS is variationally correct and TEMP is not. This will avoid some possible problems during minimizations. There are probably more, but this will get you started. 2010/9/7 Bartosz Slomski bartosz.slomski at psi.ch: Dear users, I am trying to calculate the band structure of a free standing Pb slab of 6 ML thickness and 12 ML of vacuum for different lattice parameter. Starting with a =4.95 ? the SCF cylce converges, but ?my band structure along M-G-M looks strange, thats why I need help in order to fix the problem. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
[Wien] Freestanding Pb slab calculation
Oh, and use 120 (not 60) for the angle, avoids more problems apart from being correct (60 is wrong!) On Tue, Sep 7, 2010 at 9:20 AM, Laurence Marks L-marks at northwestern.edu wrote: So many things 0. 6 layers of Pb and 12 of vacuum is strange. I normally use 2/3 crystal, 1/3 vacuum. 1. Don't ignore the changes Wien2k suggests -- use them 2. You will need to do a minimization of the positions before you can look at the band structure. 3. Use a centro-symmetric structure, it avoids many potential pitfalls as well as being faster. 4. Not sure what your RMT's are, but 5.0 for RKMAX if you have RMT's of 2.0 (or larger) is really small. 5. I recommend using a smaller TEMP term (0.0018, i.e. room temperature). A larger value was useful for the old mixer but is no longer so useful. 6. I strongly recommend using TEMPS, not TEMP as TEMPS is variationally correct and TEMP is not. This will avoid some possible problems during minimizations. There are probably more, but this will get you started. 2010/9/7 Bartosz Slomski bartosz.slomski at psi.ch: Dear users, I am trying to calculate the band structure of a free standing Pb slab of 6 ML thickness and 12 ML of vacuum for different lattice parameter. Starting with a =4.95 ? the SCF cylce converges, but ?my band structure along M-G-M looks strange, thats why I need help in order to fix the problem. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
[Wien] Freestanding Pb slab calculation
Have you looked how the generated structure looks like ? (xcrysden) It is not correct. I'm not the expert with structgen and thus cannot tell you, where the error is. In any case, an fcc-111 surface is very easy (although one cannot use directly the supercell program). Have a look into example_struct_files/Gold_23l.struct This is an fcc 111 structure. All you need to do is to adjust the lattice parameters and eventually delete some of the atoms (if you want just 6 layers instead of 23). Remember the stacking: A-B-C ! PS. In general it is NOT a good idea to neglect warnings/errors/suggestions from nn or sgroup, unless you know why you are doing it. A 6-layer slab has inversion symmetry and only 6 atoms/cell ! It runs in a couple of minutes, not 19 h. Am 07.09.2010 16:00, schrieb Bartosz Slomski: Dear users, I am trying to calculate the band structure of a free standing Pb slab of 6 ML thickness and 12 ML of vacuum for different lattice parameter. Starting with a =4.95 ? the SCF cylce converges, but my band structure along M-G-M looks strange, thats why I need help in order to fix the problem. Let me brievely review the steps I have done so far to obtain a band structure. 1.) Generation of slab geometry a) Pb unit cell, with lattice a=4.95?, lattice type:F b) slab generation using octave i) s=loadstruct(Pb495.struct); ii) s1 = makeconventional(s); iii) s2 = makesurface(s1, [1 1 1],1,34,67) (film thickness = 34 bohr = 6 ML, vacuum thickness = 68 bohr = 12 ML) iv) savestruct(s2,Pb_slab.struct,P1); After copying the Pb_slab.struct to Pb495.struct Structgen shows a spacegroup: 1P1_ , 22 inequivalent atoms, 1 symmetry operation 2.) Initialization of the struct i) nn-bondlength factor 2 (default)--here I get a warning: WARNING: Mult not equal. PLEASE CHECK outputnn-file ii) I ignored the warning and did not used the new struct_nn file iii) After x sgroup (0.001u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w) I get the warning: warning: !!! Number of inequivalent atoms has changed. !!! Old value= 22 New value= 12 warning: !!! Bravais lattice has changed. sgroup found: 156 (P 3 m 1) Note that shift vectors for this space group are defined which I also ignored iv) x symmetry gives: alpha(3) .lt. 89.8; reset to 90.1 0.003u 0.002s 0:00.00 0.0% 0+0k 0+0io 0pf+0w So far I did not accept a new struct file v) x lstart gives with -6.0 Ry a core electron leak of 0.010, and 7.0 also, but at 8.0 Ry I got no warning. the case.inst file vi) for the first SCF run I lowered the R*kmax value to 5.0 instead of 7.0 and choosed TEMP as Fermi method with eval = 0.005 (as proposed by robert) vii) in x kgen I set the grid to 4x4x1 and got the message: 1 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) viii) the x dstart is always automatically marked as interactively complex selected although it was said that inversion was added. Anyway I started x dstart -c and got: 14.215u 3.626s 0:18.03 98.8% 0+0k 0+0io 0pf+0w ix) after choosing no-spin polarization I start a SCF cycle with following criteria: Energy = 0.0001 Ry and Charge = 0.001 e After 19h of calculation and 30 cycles the convergency is reached to Energy = 0.00015 and charge -0.0009, I save the lapw using save_lapw. In files/error files I got a message: Error in LAPW1, but only there, because the dayfile says nothing about errors: stop ec cc and fc_conv 1 1 1 :CHARGE convergence: 1 0.001 -.0009186 :ENERGY convergence: 1 0.0001 .1579 mixer (14:16:04) 3.840u 1.244s 0:11.53 44.0% 0+0k 0+131960io 0pf+0w lcore (14:15:53) 0.672u 0.204s 0:02.08 41.8% 0+0k 0+26048io 0pf+0w lapw2 -c (14:14:06) 97.114u 7.196s 1:47.02 97.4% 0+0k 0+135112io 0pf+0w lapw1 -c (13:40:11) 2016.750u 6.508s 33:55.25 99.4% 0+0k 0+1144152io 0pf+0w lapw0 (13:37:00) 184.023u 1.468s 3:10.82 97.2% 0+0k 0+85080io 0pf+0w 3) Then I start to calculate the bandstructure creating a cut along M-G-M with 40 k-points: x lapw1 -band -c I have almost no experience in performing DFT, except some which I got in the workshop in Nantes. But there everything was fine :) Now I run into several problems, as you can see. Perhabs an experience user will see immediately that soemthing bad happens. Because I still run lapw1 -band -c I will provide the calculated band structure later (if somebody is interested). For now I need a red line, what files I should check or any other hint. Thanks and best regards, Bartosz ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at
[Wien] problem in execution
Was siteconfig_lapw successful and without errors ??? Did you use: userconfig_lapw ??? What is in your .bashrc file ? What says echo $LD_LIBRARY_PATH ? Am 07.09.2010 14:48, schrieb Pooja Rana: Respected Prof. Blaha, Sir, I am getting the following message when i am trying to run Wien2k . Commandline: *x nn * Program input is: *2 * /home/gga/new-wien/nn: error while loading shared libraries: libguide.so: cannot open shared object file: No such file or directory 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w error: command /home/gga/new-wien/nn nn.def failed Further that during execution of the programme I also am unable to find the mixer file genereted during initialisation. Kindly help me by guiding so that I can run the programme successfully and complete my work. With kind regards and thanks, /Pooja Rana //Research Scholar Condensed Matter Theory Group 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Fortran compiler compilation problem
Dear Shamik, - by the way I am trying to install in the system by connecting it to my laptop through LAN connection.. I am sorry to say that I have not tried by LAN. But please check your OPTIONS while installing your WIEN2k code. Regards, R.K.Thapa === 2010/9/7 shamik chakrabarti shamikphy at gmail.com Dear Ramkumar Thapa Sir, I have tried to install both fc and mkl under root user..but stil I have the same problem.by the way I am trying to install in the system by connecting it to my laptop through LAN connection..is that may be creating any problem...I don't know! Thanking you, with best regards, 2010/9/7 Ramkumar Thapa r.k.thapa at gmail.com Dear Sahmik, One need to install the compiler/mkl files under ROOT user only. All the best, R.K.Thapa = Physics Deptt, Mizoram University Aizawl 2010/9/3 shamik chakrabarti shamikphy at gmail.com Dear wien2k users, I want to install wien2k_08. For that I am trying to install a fortran compiler l_fc_p_10.1.018.tar.gz in a system have fedora 10 as operating system. I know root password of the system too. After untarring I moved to the directory l_fc_p_10.1.018 and type the command ./install.sh. After that the screen showed: Please make your selection by entering an option: 1. Install as a root. 2. Install as sudo to root. 3. Install as current user. h. Help. x. Exit. Please type a selection: I enter option 3...then it appears as: Proceeding with non-root installation. *./install.sh: line 346: ./secore: Permission denied* * * *I have also tried with the option 'install as a root'but the same dialogue appeared all the time. I am not able to proceed further. Any suggestion in this regard will be very fruitful to me. Thanks in advance, * * * *with regards, * -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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 -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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/20100907/9022f2e3/attachment.htm
[Wien] Strange discontinuity for GGA calculations
Dear Peter, Thanks so much for solving this problem. Now I am wondering how many calculations I will need to redo to make sure that everything is well-converged. For this example of fcc Sc, I added the following lines to Sc.in0: NR2V FFTopt IFFT 45 45 45 5.000 1 Perhaps it would have worked as well to replace the last line by -1 -1 -1 5.000 1 ? Do you generally add similar lines to all of your calculations or only those using PBE?In your experience is IFFTfact=5.0 always necessary or is Sc particularly problematic? Or is it because we have chosen to use such small values of RMT? I would have thought that as long as Gmax is large enough, and the linearization energies are good enough, the calculations should be insensitive to RMT. Normally this seems to be the case. It would be nice if there were a universal recipe for always getting converged results... THanks again for all of your advice, Natalie On Tue, 7 Sep 2010, Peter Blaha wrote: Sorry, but I cannot reproduce your results. With good parameters I get nice and smooth curves. The lattice parameter (PBE) is near 8.73, which is smaller than in your plots. The RMT dependency is quite small, provided you use good parameters: RKmax=10 (9 is probably almost ok) NUMK: I used 11000 (22x22x22) points in full-BZ.(16x16x16 leads to some noise) Most important for GGA calculations: You have to use a VERY good FFT mesh for the xc-energy, in particular for smaller spheres. I used IFFT 5 (instead of the default 2) in case.in0 I attach some plots. Am 07.09.2010 04:58, schrieb Natalie Holzwarth: Dear Wien2k mailing list, For many years, we have been using the wien2k code as a standard for comparing our PAW calculations. Recently, we noticed some difficulties particularly with GGA calculations. The attached example is for Sc in an fcc structure using what we think are well converged parameters (RMT*KMAX=9, GMAX=14, 16x16x16 kpoints). We calculate the total energy versus lattice constant both for lda and gga varying RMT to make sure that there is no sensitivity to the linear LAPW/APW parameters. RMT = 2.0, 1.6, and 1.5 for lda/gga, lda1/gga1, and lda2/gga2, respectively. The binding energy curves are identical for the 3 lda calculations. But for the gga calculations, there seems to be a very strange discontinuity at the lattice constant of 9.0 which is very sensitive to the choice of RMT. The Sc.in1 file that we used for gga is attached and was obtained from running lstart. Of course I will be very embarrassed if there is a typo in our files, but we have not been able to discover it for several days. Any advice will be very much appreciated.Thanks, kindly, Natalie Holzwarth N. A. W. Holzwarth email: natalie at wfu.edu Department of Physics www: http://www.wfu.edu/~natalie Wake Forest University voice: 336-758-5510 Winston-Salem, NC 27109-7507fax: 336-758-6142 U. S. A. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- N. A. W. Holzwarth email: natalie at wfu.edu Department of Physics www: http://www.wfu.edu/~natalie Wake Forest University voice: 336-758-5510 Winston-Salem, NC 27109-7507fax: 336-758-6142 U. S. A.
