[Wien] optical conductivity or electronic conductivity?
Dear wien2k users, By calculating dielectric tensor we can calculate electronic conductivity. I have calculated dielectric tensor and from which I have also deduced electronic conductivity sigma by following the relation: Im.epsilon=sigma/omega where sigma=electronic conductivity and omega=angular frequency of the EM wave (energy*2pi/h) Now In file case.absorpup (or dn) we can find the data for optical conductivity in unit 1/(ohm.cm). But when I plot optical and electronic conductivity separately I have found they are exactly the same. Then my question is Q: whether we find optical or electronic conductivity in the file case.absorpup? P.S. optical and electronic conductivity are not the same thing!...glass is electronically insulating but optically conducting (transparent) material. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091029/c98f2295/attachment.htm
[Wien] optical conductivity or electronic conductivity?
Dear Nazma, Thank you very much for your reply. To further clarify my doubt I am asking one more question. If we get one peak in the optical (i.e. electronic) conductivity spectrum does it mean that at that frequency more photons will be absorbed giving high value of its absorbtance and also high value of electronic conductivity i.e. does it mean at that frequency the material is electronically conducting (transparent) but optically opaque?... Shamik Chakrabarti 2009/10/30 Nazma Ikram nazmaikram at hotmail.com The word optical here means that e m radiations in the frequency range corresponding to optical spectum are incident on the semiconductor, causing transition of electrons (hence electronic) from the valence to conduction band. -- Date: Thu, 29 Oct 2009 10:26:29 +0530 From: shamikphy at gmail.com To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] optical conductivity or electronic conductivity? Dear wien2k users, By calculating dielectric tensor we can calculate electronic conductivity. I have calculated dielectric tensor and from which I have also deduced electronic conductivity sigma by following the relation: Im.epsilon=sigma/omega where sigma=electronic conductivity and omega=angular frequency of the EM wave (energy*2pi/h) Now In file case.absorpup (or dn) we can find the data for optical conductivity in unit 1/(ohm.cm). But when I plot optical and electronic conductivity separately I have found they are exactly the same. Then my question is Q: whether we find optical or electronic conductivity in the file case.absorpup? P.S. optical and electronic conductivity are not the same thing!...glass is electronically insulating but optically conducting (transparent) material. -- Windows 7: I wanted more reliable, now it's more reliable. Wow!http://microsoft.com/windows/windows-7/default.aspx?h=myidea?ocid=PID24727::T:WLMTAGL:ON:WL:en-US:WWL_WIN_myidea:102009 ___ 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/20091030/3ab3f35c/attachment.htm
[Wien] optical conductivity or electronic conductivity?
Dear Nazma , Thank you very much for your clarification and for giving me a reference on optical properties. 2009/10/31 Nazma Ikram nazmaikram at hotmail.com Please be clear about two things: 1. Electrons 2.Photons. When we talk about optical properties such as transparent, reflecting or an opaque material ,we are talking about those photons which correspond to the optical region of the spectrum. When we consider electronic conduction, we are talking about electrons. When we calculate the band structure of a crystalline solid, we get regions of electron energy separated by energy gaps which arise due to the periodicity of the crystal. We can excite an electron from the valence band to the conduction band in a semiconductor by bombarding photons on the crystal such that these photons have energy larger than the band gap. That is we have photoconductivity. If you look at the mathematical expression for electronic conductivity, you will find that there is 'difference of the gradient of energyof the conduction the valence band' in the denominator.When these two gradients are equal, there is resonance hence a peak. Read the first few chapters of the book on 'The optical properties of solids' by FOX. It has simple mathematics gives clear concepts. All the best. -- Date: Fri, 30 Oct 2009 22:18:55 +0530 From: shamikphy at gmail.com To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] optical conductivity or electronic conductivity? Dear Nazma, Thank you very much for your reply. To further clarify my doubt I am asking one more question. If we get one peak in the optical (i.e. electronic) conductivity spectrum does it mean that at that frequency more photons will be absorbed giving high value of its absorbtance and also high value of electronic conductivity i.e. does it mean at that frequency the material is electronically conducting (transparent) but optically opaque?... Shamik Chakrabarti 2009/10/30 Nazma Ikram nazmaikram at hotmail.com The word optical here means that e m radiations in the frequency range corresponding to optical spectum are incident on the semiconductor, causing transition of electrons (hence electronic) from the valence to conduction band. -- Date: Thu, 29 Oct 2009 10:26:29 +0530 From: shamikphy at gmail.com To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] optical conductivity or electronic conductivity? Dear wien2k users, By calculating dielectric tensor we can calculate electronic conductivity. I have calculated dielectric tensor and from which I have also deduced electronic conductivity sigma by following the relation: Im.epsilon=sigma/omega where sigma=electronic conductivity and omega=angular frequency of the EM wave (energy*2pi/h) Now In file case.absorpup (or dn) we can find the data for optical conductivity in unit 1/(ohm.cm). But when I plot optical and electronic conductivity separately I have found they are exactly the same. Then my question is Q: whether we find optical or electronic conductivity in the file case.absorpup? P.S. optical and electronic conductivity are not the same thing!...glass is electronically insulating but optically conducting (transparent) material. -- Windows 7: I wanted more reliable, now it's more reliable. Wow!http://microsoft.com/windows/windows-7/default.aspx?h=myidea?ocid=PID24727::T:WLMTAGL:ON:WL:en-US:WWL_WIN_myidea:102009 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Windows 7: I wanted more reliable, now it's more reliable. Wow!http://microsoft.com/windows/windows-7/default.aspx?h=myidea?ocid=PID24727::T:WLMTAGL:ON:WL:en-US:WWL_WIN_myidea:102009 ___ 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/20091031/26319a0c/attachment.htm
[Wien] pure d-orbital component
Dear Pan Deng, change the ISPLIT value in case.struct from 8 to 2.see case.struct file information in user guide On 1/2/10, Pavel Novak novakp at fzu.cz wrote: Dear colleague, you can use the program QTL - see the usersguide. Pavel On Sat, 2 Jan 2010, ?? wrote: Dear All, I was about to calculate the structure of space group Pnma.When plotted the dos of d-orbital for each component such as dz2.Unfortunely, the component was mixed up together,it is impossible to distinguish the t2g and eg.So I am wondering is there an easy way to get the pure component of each orbital. Thank all. Pan Deng Nanjing University -- ___ 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/20100108/436b74f3/attachment.htm
[Wien] use of wien2k for simulation of properties at higher temperature
Dear All, I have a question regarding the use of WIEN2k for simulation of material properties at different temperatures. Can it be used (1) to observe the properties of a given material at different temperaturessuch as say at -60 degree, 50 degree and at 250 degree centigrade? (2) If we take structures of the material at those temperatures is it be feasible to say that simulation by using those structures will approximately give the properties of the material at those temperatures?as DFT is a ground state theory can WIEN2k be really used to simulate properties of materials at higher temperature? (3) Is molecular dynamics is possible using the newest version of WIEN2k? We are eagerly waiting for your response. Looking forward to you... Shamik Chakrabarti Research Scholar IIT Kharagpur Kharagpur-721302 Kharagpur India -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100124/624be2f2/attachment.htm
[Wien] more than one slab calculation
Dear Wien2k users, We can do surface calculation by creating one slab separated from the rest of the supercell. My question is can we create more than one slab in a single direction in Wien2k? We need slab calculation in which few slabs remain separated along say z direction. Thank you in advance... Shamik Chakrabarti Research Scholar IIT Kharagpur INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100131/fd4f7dd9/attachment.htm
[Wien] more than one slab calculation
Dear Xavier, Thank you very much for your suggestion. This will definitely help us to do the required calculations. 2010/1/31 Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr shamik chakrabarti a ?crit : Dear Wien2k users, We can do surface calculation by creating one slab separated from the rest of the supercell. My question is can we create more than one slab in a single direction in Wien2k? YES We need slab calculation in which few slabs remain separated along say z direction. This is the definition of a supercell calculation for slabs. Lets consider a slab in the (a,b) plane. After creating this slab (slab width 4 angstrom) you simply need to change the c parameter (14 angstrom for instance) and recalculate the z-coordinates in order to include some vacuum (10 angstrom) between the slabs (given by the periodicity along c). Regards Xavier Thank you in advance... Shamik Chakrabarti Research Scholar IIT Kharagpur INDIA -- ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://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/20100131/1ef8e02c/attachment.htm
[Wien] graphical interface is not coming
Dear Wien2k users, I have installed Wien2k in a system having Intel Xeon quad core processor with 2Gb Ram successfully. We are using Redhat linux operating system having www browser Redhat mozila. After giving command w2web it is showing: now point your browser to *http://localhost.localdomain:7890*. But after giving that address to the browser a message is coming: *www.localhost.localdomain could not be found. Please check the name and try again* I have no idea what to do now. We are eagerly waiting for your response. Thank you in advance. regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100204/ce1c4005/attachment-0001.htm
[Wien] graphical interface is not coming
Dear Pawel Wien2k Community, My problem is resolved thanks to my friend Susanta working at TIFR. He has called me just after I have send the mail to wien2k community and informed that I have to give the IP of the computer in the address bar in the way below: *http://(IP no.):7891* for non root user Thank You very much Susanta! regards, Shamik Chakrabarti 2010/2/4 Pawel Lesniak lesniak at ifmpan.poznan.pl W dniu 04.02.2010 14:16, shamik chakrabarti pisze: Dear Wien2k users, I have installed Wien2k in a system having Intel Xeon quad core processor with 2Gb Ram successfully. We are using Redhat linux operating system having www browser Redhat mozila. After giving command w2web it is showing: now point your browser to *http://localhost.localdomain:7890*. But after giving that address to the browser a message is coming: *www.localhost.localdomain could not be found. Please check the name and try again* I have no idea what to do now. We are eagerly waiting for your response. Thank you in advance. regards, Shamik Chakrabarti As you are using graphical interface of your linux machine, you can point your browser to: http://127.0.0.1:7890/ (this one works always) or http://localhost:7890/ (this one works almost always) Of course this is true only when w2web is started on the same computer which is running browser. Otherwise point your browser to http://aaa.bbb.ccc.ddd:7890/, where aaa.bbb.ccc.ddd is the IP address of computer running w2web application. Pawel Lesniak ___ 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/20100204/a3cc7b80/attachment.htm
[Wien] multilayers
Dear Duy Le, you have said that you can help to do a calculation involving multilayers. We need to do such a calculation. Can you please suggest anything that how we can build a multilayer starting from a unit cell for the case.struct file? regards, Yours faithfully, Shamik Chakrabarti Research Scholar IIT Kharagpur Kharagpur 721302 INDIA On Mon, Feb 8, 2010 at 7:35 PM, Duy Le ttduyle at gmail.com wrote: Yes! -- Duy Le PhD Student Department of Physics University of Central Florida. Men don't need hand to do things On Mon, Feb 8, 2010 at 8:36 AM, vandao at urisan.tche.br wrote: I?m studying multilayers and I need information about crystalline structure to make my calculations. There is someone who could help me? ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100209/2c1f9e26/attachment.htm
[Wien] volume optimization
Dear Wien2k users, I am running volume optimization for a spin polarized system. After getting charge convergence for the first structure (say for 10% more volume than the initial volume) when it was running for second structure after 9 cycles it was stopped showing lapw1 error. Then I remove the error file and click the vol. optimize option in w2web. It shows 3 options save_lapw, delete broyden files: and run anyway. I chose the option run anyway and it shows the option for x optimize and run optimize.job. I choose run optimize.job and after completing dstart it continues with SCF cycle. My question is: 1) whether it starts its SCF cycle by taking into account the first structure (10% more than initial volume) or it starts its SCF from the second structure *keeping intact the calculation for the 1st structure (I have not gone for the option save_lapw )?* Thank you in advance regards, Shamik Chakrabarti Research Scholar IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100211/42ee6572/attachment.htm
[Wien] volume optimization
Dear Peter Blaha Sir, Thank you very much for your reply and suggestion. with best regards, Shamik Chakrabarti On Thu, Feb 11, 2010 at 1:24 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: No, it will start with first structure again. shows the option for x optimize and run optimize.job. I choose run optimize.job and after completing dstart it continues with SCF cycle. What you should have done after the crash (and we hope it was due to some computer/network error, otherwise it will show up again ?) is choosing another option, namely: edit optimize.job comment (put a #) the line with the volume you already have (+10) My question is: 1) whether it starts its SCF cycle by taking into account the first structure (10% more than initial volume) or it starts its SCF from the second structure *keeping intact the calculation for the 1st structure (I have not gone for the option save_lapw )?* -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ 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/20100211/9e8d8fb4/attachment.htm
[Wien] force minimization
Dear Peter Blaha Sir, Thank you very much for your reply and suggestion. regards, Shamik Chakrabarti On Sat, Feb 13, 2010 at 10:23 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Just continue with min_lapw -NI The -NI switch /no initialization will continue the minimization. It will also continue the interrupted scf cycle (only the broyden files will be removed automatically). shamik chakrabarti schrieb: Dear Peter Blaha Sir and Wien2k users, I was running the force minimization for a structure. Now due to power failure we have to stop the programme at the stage when it had already calculated force for two structures and was calculating for the third structure. My question is: *What we should do to run the calculation from where it was stoped? * if we rename the case_3.struct to case.struct and run force minimization again then probably we can save the time a bit but then we lost the SCF calculation for the 3rd structure! Thanks in advance. regards, Shamik Chakrabarti ___ 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 Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ 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/20100214/fe7a619e/attachment.htm
[Wien] volume optimization and force minimization
Dear Wien2k users, I have a question regarding volume optimization and force minimization. If I do volume optimization and force minimization for non magnetic calculation and then use that optimized volume and structural coordinates as input for the calculation of volume optimization and force minimization including spin polarization, spin orbit coupling term and LDA+U term, then whether I get the correct optimized values for both volume and coordinates of the structure which really need those corrections? If I want to do volume and coordinates optimization including those correction terms from the begining then it will take a very long time. But if we do the optimization using non magnetic calculation to reach closer to the actual energy and force minima and then put those optimized structure for non magnetic calculation for the optimization of the structure having those corrections it may take lesser time to reach the actual minima. But whether we really get actual minima in this way? The above two questions actually are the same questions. I am very sorry for that reapeating. Actually I want to make clear my intentions to the wien2k users. Thanks in advance. regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100224/768d5d5f/attachment.htm
[Wien] volume optimization and force minimization
Dear Laurence Marks Sir, Thank you very much for your reply. What we can do then.we optimize both volume and coordinates including spin polarization and GGA+U and take this as the optimized structure as far as the theory is concerned. Then we take that structure and run one scf including spin-orbit coupling too. If the energy is less than the minimum energy obtained in volume optimization we can go with spin-orbit coupling or otherwise not. But it may happen that the energy is less and the volume is different (I don't know how much effect spin-orbit coupling will have on the volume!!...atleast we have experience that spin polarization definitely effects volume) then which volume we should accept as our optimized volume? On Wed, Feb 24, 2010 at 7:26 PM, Laurence Marks L-marks at northwestern.eduwrote: Unless something has changed, forces are not implemented for spin-orbit correctly so you cannot do a force minimization with them (unless you do some tricks, i.e. minimize the enegy by hand not using the code). For spin/U the question is how large a difference does this make to the electron density -- if it is large then the positions/optimal volume will be very different. But...do not depair! If spin-polarized and U is a much better description of the physics and you do not have multiple magnetic states, convergence of a LDA+U (or GGA+U) calculation can be much faster than a LDA calculation which does not describe the physics well. This follows from the physics/math of mixing. N.B., this is also why using a small mixing term in a Broyden/Multisecant method does not do what most people think it does, conventional wisdom is incorrect or at most correct for Pratt mixing. (Also, large mixing terms do not do what people think they do!) In general this not the way to solve a badly convergent problem, the correct (only) solution is to improve the physical model. 2010/2/24 shamik chakrabarti shamikphy at gmail.com: Dear Wien2k users, I have a question regarding volume optimization and force minimization. If I do volume optimization and force minimization for non magnetic calculation and then use that optimized volume and structural coordinates as input for the calculation of volume optimization and force minimization including spin polarization, spin orbit coupling term and LDA+U term, then whether I get the correct optimized values for both volume and coordinates of the structure which really need those corrections? If I want to do volume and coordinates optimization including those correction terms from the begining then it will take a very long time. But if we do the optimization using non magnetic calculation to reach closer to the actual energy and force minima and then put those optimized structure for non magnetic calculation for the optimization of the structure having those corrections it may take lesser time to reach the actual minima. But whether we really get actual minima in this way? The above two questions actually are the same questions. I am very sorry for that reapeating. Actually I want to make clear my intentions to the wien2k users. Thanks in advance. regards, Shamik Chakrabarti ___ 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. ___ 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/20100224/8c7beb20/attachment.htm
[Wien] volume optimization and force minimization
Dear Laurence Marks Sir, We are doing calculation on a system which has Fe atom as the most atomic numbered atom. Other atoms have less atomic no. than Fe. Then is it really necessary to include spin orbit coupling term for this system?otherwise we can exclude it and do the necessary optimization. Another question isis this spin-orbit coupling term can have any effect on volume or internal coordinates? Sirtill now I have got lots of information from you. I am very greatfull to you sir for all your replies. Thanking You, with regards, Shamik Chakrabarti On Wed, Feb 24, 2010 at 10:34 PM, Laurence Marks L-marks at northwestern.eduwrote: No, you cannot compare energies with/without spin-orbit, they are different physics. You could optimize the volume after adding it in (not internal co-ordinates) and this would be reasonable to do. 2010/2/24 shamik chakrabarti shamikphy at gmail.com: Dear Laurence Marks Sir, Thank you very much for your reply. What we can do then.we optimize both volume and coordinates including spin polarization and GGA+U and take this as the optimized structure as far as the theory is concerned. Then we take that structure and run one scf including spin-orbit coupling too. If the energy is less than the minimum energy obtained in volume optimization we can go with spin-orbit coupling or otherwise not. But it may happen that the energy is less and the volume is different (I don't know how much effect spin-orbit coupling will have on the volume!!...atleast we have experience that spin polarization definitely effects volume) then which volume we should accept as our optimized volume? On Wed, Feb 24, 2010 at 7:26 PM, Laurence Marks L-marks at northwestern.edu wrote: Unless something has changed, forces are not implemented for spin-orbit correctly so you cannot do a force minimization with them (unless you do some tricks, i.e. minimize the enegy by hand not using the code). For spin/U the question is how large a difference does this make to the electron density -- if it is large then the positions/optimal volume will be very different. But...do not depair! If spin-polarized and U is a much better description of the physics and you do not have multiple magnetic states, convergence of a LDA+U (or GGA+U) calculation can be much faster than a LDA calculation which does not describe the physics well. This follows from the physics/math of mixing. N.B., this is also why using a small mixing term in a Broyden/Multisecant method does not do what most people think it does, conventional wisdom is incorrect or at most correct for Pratt mixing. (Also, large mixing terms do not do what people think they do!) In general this not the way to solve a badly convergent problem, the correct (only) solution is to improve the physical model. 2010/2/24 shamik chakrabarti shamikphy at gmail.com: Dear Wien2k users, I have a question regarding volume optimization and force minimization. If I do volume optimization and force minimization for non magnetic calculation and then use that optimized volume and structural coordinates as input for the calculation of volume optimization and force minimization including spin polarization, spin orbit coupling term and LDA+U term, then whether I get the correct optimized values for both volume and coordinates of the structure which really need those corrections? If I want to do volume and coordinates optimization including those correction terms from the begining then it will take a very long time. But if we do the optimization using non magnetic calculation to reach closer to the actual energy and force minima and then put those optimized structure for non magnetic calculation for the optimization of the structure having those corrections it may take lesser time to reach the actual minima. But whether we really get actual minima in this way? The above two questions actually are the same questions. I am very sorry for that reapeating. Actually I want to make clear my intentions to the wien2k users. Thanks in advance. regards, Shamik Chakrabarti ___ 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
[Wien] Birch-Murnaghan equation of state
Dear Wien2k Users, After volume optimization if we plot V vs E using different SCF files we get a plot showing fitting of Murnaghan equation of state. If we want to see the plotting for fitting of * Birch-Murnaghan* equation of state what should we do?we are getting V0 and E0 for both the fitting Murnaghan and Birch-Murnaghan equation of state but the plot showing fitting of only the Murnaghan equation of state. Thanks in advance. regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100304/71da5ec6/attachment.htm
[Wien] Birch-Murnaghan equation of state
Dear Peter Blaha Sir, Thank you very much for your reply. My problem is resolved. regards, Shamik Chakrabarti On Thu, Mar 4, 2010 at 1:20 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Useeplot_lapw from the commandline. or plot case.eosfitb with your favorite plotting program. shamik chakrabarti schrieb: Dear Wien2k Users, After volume optimization if we plot V vs E using different SCF files we get a plot showing fitting of Murnaghan equation of state. If we want to see the plotting for fitting of *Birch-Murnaghan* equation of state what should we do?we are getting V0 and E0 for both the fitting Murnaghan and Birch-Murnaghan equation of state but the plot showing fitting of only the Murnaghan equation of state. Thanks in advance. regards, Shamik Chakrabarti ___ 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 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/20100304/7d40e563/attachment.htm
[Wien] effect of temperature on structure
Dear Peter Blaha Sir and wien2k users, I have a question regarding the effect on structure due to temperature. There is a option in min_lapw in wien2k (*user guide section 8.15.3* , *page 138*) , we can create the case.inM file in such a way to get temperature dependent molecular dynamics by using NOSE thermostat. I do not know much about that. But is that a way to create some temperature dependent effect on the structure?looking forward to your answer very eagerly. With best regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100323/6b304cdc/attachment.htm
[Wien] energy per unit cell
Dear Wien2k users, I have a question regarding the total energy per unit cell. I have calculated the total energy of bcc Li and it comes out to be around 15 Ry. Now bcc Li contains two atoms / unit cell but *in struct file there is only one atom* is shown after the input and the atom is at (0,0,0). Another atom is generated by the bcc symmetry. In case of 20 atoms/unit cell calculation we have seen the struct file contain 20 atoms (4 in equivalent atom). We conclude that the the total energy is for all the 20 atoms shown in the struct file. In bcc Li as there is only one atom can be seen in the struct file...my question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li atom?.Any response will be appreciated. Thanks in advance. With regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100503/7c6589d4/attachment.htm
[Wien] energy per unit cell
Dear Stefaan Sir, Thank you for your response. Yes I have also forgotten that I have done volume optimization of bcc Fe and fcc Ni some days earlierand the optimized volume actually corresponding to 1/2 of bcc volume and 1/4 of fcc volume for the respective cases and hence energy also corresponding to those reduced volumes. Sir thank you very much for clearing my doubt. with regards, Shamik Chakrabarti On Mon, May 3, 2010 at 7:28 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: The total energy is always for as many atoms as there are positions lines in case.struct (and for the volume that is given under :VOL in case.scf, you will see this is 1/2 of the bcc cube). Hence, for your case the total energy is for 1 Li atom. Stefaan shamik chakrabarti wrote: Dear Wien2k users, I have a question regarding the total energy per unit cell. I have calculated the total energy of bcc Li and it comes out to be around 15 Ry. Now bcc Li contains two atoms / unit cell but *in struct file there is only one atom* is shown after the input and the atom is at (0,0,0). Another atom is generated by the bcc symmetry. In case of 20 atoms/unit cell calculation we have seen the struct file contain 20 atoms (4 in equivalent atom). We conclude that the the total energy is for all the 20 atoms shown in the struct file. In bcc Li as there is only one atom can be seen in the struct file...my question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li atom?.Any response will be appreciated. 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 -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100503/8505dc62/attachment.htm
[Wien] excited state of a system
Dear wien2k users, I have a basic question regarding DFT. Say for some system we calculate antiferromagnetic, ferromagnetic and non spin polarized state and by comparing energy we find that the antiferromagnetic state is the ground state. Now as ferromagnetic and non spin polarized states are also two converged solutions of the system can we consider them as some excited states which can be found at higher temperature (other than 0K).??...Any response will be of great help for our understanding. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/0341e9e3/attachment.htm
[Wien] excited state of a system
Dear Stefaan Sir, Thank you for your reply. But is your reply indicating that... the excited states *may be* those states having higher energybut it is *not sure* that whether the states having higher energy will be the excited states of the system??..Please assure me that this is the meaning of your reply...but if this is the meaning then another question is that may it be happened that some converged solutions of the system actually never be found in reality??...if this is true then the question is why?..Please forgive me to ask so many questions at a time. with best regards, Shamik Chakrabarti On Thu, May 6, 2010 at 3:57 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: I have a basic question regarding DFT. Say for some system we calculate antiferromagnetic, ferromagnetic and non spin polarized state and by comparing energy we find that the antiferromagnetic state is the ground state. Now as ferromagnetic and non spin polarized states are also two converged solutions of the system can we consider them as some excited states which can be found at higher temperature (other than 0K).?? Yes. But the important word is: which CAN be found. This is not WILL be found. Stefaan ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/13f68491/attachment.htm
[Wien] excited state of a system
Dear Stefaan Sir, Thank you very much for clearing all of my doubtsThank you very much Sir. with best regards, Shamik Chakrabarti On Thu, May 6, 2010 at 4:34 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: But is your reply indicating that... the excited states *may be* those states having higher energybut it is *not sure* that whether the states having higher energy will be the excited states of the system??..Please assure me that this is the meaning of your reply... Yes. but if this is the meaning then another question is that may it be happened that some converged solutions of the system actually never be found in reality??... Sure. You examined only ferromagnetic, antiferromagnetic and 'non-magnetic' states. But for sure there are many more magnetic configurations for which you can get a converged solution. And the same holds also for the structural degrees of freedom: you will find converged solutions for your solid in e.g. bcc, fcc, ... crystal structures. No way to find all these many situations if you increase the temperature. if this is true then the question is why? Many possible reasons: * all calculated information is at 0 K. Phonons and all kinds of electronic excitations will enter the game at temperatures above 0 K, and these might alter the picture. * something else might have happened before (e.g. a structural phase transition occurs before you reach the point where a magnetic phase transition in the original material would have occurred) * some solutions correspond to saddlepoints, and will spontaneously evolve to another solution * your material might be molten before you reach the energy corresponding to a particular case *... Stefaan ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/c83fab3f/attachment.htm
[Wien] conductivity
Dear wien2k users, I have two questions regarding conductivity. (1) We can determine *optical conductivity* as function of frequency in optical property analysis in wien2k. Is it possible to relate *electronic conductivity* as a function of frequency to this optical conductivity? (2) We can determine *plasma frequency* in optical property analysis. Is it possible to determine *dc conductivity* from this plasma frequency? Any response will be of great help. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100527/b0127db8/attachment.htm
[Wien] conductivity at low frequency
Dear Dr. Peter Blaha wien2k users, In optical property analysis we can determine conductivity. Wien2k gives conductivity starting from *0.013610 eV = 3.3 * 10^12 Hz*. My question is it possible to determine conductivity at low frequency, say at *1000 Hz = 4.14*10^(-12)* *eV* by wien2k??Any response will be of great help. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100602/4003e62f/attachment.htm
[Wien] parse error
Dear Wien2k users, We have run one SCF cycle for a system having primitive space group and 14 in equivalent atoms. We have used a command runsp_c_lapw -dm -orb -ec 0.0001 -cc 0.0001 -fc 1.0 in the terminal. It stopped after 3 iterations showing *(standard_in ) 1 : parse error* * (standard_in) 1 : parse error* * if : Expression Syntax.* in the terminal. There was no error file generated. Any help in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100609/3c9304f3/attachment.htm
[Wien] spin orbit coupling
Dear Wien2k users, I have a basic question regarding spin-orbit coupling. To implement this we set the magnetization direction (say 001) in case .inso. My question is which magnetization is this corresponds to? as far as I know spin-orbit spliiting occure in the core states due to the interaction of magnetic field felt by electron in its rest frame (due to nucleus electric field and electron motion) and the spin magnetic moment of the electron. Any response will be appreciated. Thank you in advance. with regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100402/2dfcfbba/attachment.htm
[Wien] spin orbit coupling
Dear Wien2k users, I have a basic question regarding spin-orbit coupling. To implement this we set the magnetization direction (say 001) in case .inso. My question is which magnetization is this corresponds to? as far as I know spin-orbit spliiting occure in the core states due to the interaction of magnetic field felt by electron in its rest frame (due to nucleus electric field and electron motion) and the spin magnetic moment of the electron. Any response will be appreciated. Thank you in advance. with regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100404/5afb748f/attachment.htm
[Wien] Fe and Ni volume optimization
Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as error in LAPW0 and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/dc71b558/attachment.htm
[Wien] Fe and Ni volume optimization
Dear Swati Madam , I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury swati at rcais.res.in Hi Shamik, You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements) in optimize.job script. It will work. best wishes. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com* wrote: From: shamik chakrabarti shamikphy at gmail.com Subject: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 1:20 PM Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as error in LAPW0 and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://mc/compose?to=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/20100420/50574455/attachment.htm
[Wien] Fe and Ni volume optimization
Dear Swati Madam Wien2k users, I have edited the optimize.job file to put change in volume by -5%, -3%, -1% and 0%. It has calculated the scf for the first 3 structures but is not to able to calculate even for the 0% structure. The error appeared is Error in LAPW0 for that last structure. Any help will be greatly appreciated. Thanks in advance. with regards, Shamik Chakrabarti On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti shamikphy at gmail.comwrote: Dear Madam, I have reduced the Rmt value by 8% from the almost touching sphere value. Then I get scf for three structures -5% and -3% and -2%but it is not working even for increment of 1% from the experimental structure. As it is working for reduced volume hence there should not be any problem such as overlapping of muffin-tin sphere. Then why it is not working for increased volume?...the same error is appearing error in LAPW0 even for the 1% increased structure. The 0% structure is giving proper scf as I have run one scf before the volume optimization and it has worked well. regards, Shamik Chakrabarti 2010/4/20 swati chaudhury swati at rcais.res.in Hi Shamik, You can try volume optimization at 0% in spin-polarised case as a case study. Then see what will happen any error or not. If not, put +2% and -2% working or not. If ok, check your RMT value and then try with other values. Sometimes the process looks like illogical but it helps to find out problem. best of luck. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com* wrote: From: shamik chakrabarti shamikphy at gmail.com Subject: Re: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 3:01 PM Dear Swati Madam , I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury swati at rcais.res.inhttp://in.mc12.mail.yahoo.com/mc/compose?to=swati at rcais.res.in Hi Shamik, You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements) in optimize.job script. It will work. best wishes. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.comhttp://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com * wrote: From: shamik chakrabarti shamikphy at gmail.comhttp://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com Subject: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.athttp://in.mc12.mail.yahoo.com/mc/compose?to=wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 1:20 PM Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as error in LAPW0 and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://mc/compose?to=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.athttp://in.mc12.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://in.mc12.mail.yahoo.com/mc/compose?to=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
[Wien] Fe and Ni volume optimization
Dear Laurence Marks Sir,
I am below giving the
optimize.job file. Case.clmup/dn are not empty but *case.clmscup/dn *are
empty.
#!/bin/csh -f
# Modify this script according to your needs:
# Uncomment one of the lines ... to adjust
# starting electron density: either use
# clmextrapol
# or a clmsum file from a previous run (with smaller k-mesh,...)
# convergence criteria,
# spin-polarization (change run_lapw to runsp_lapw)
# activate min_lapw
# modify the save_lapwcommand
if (-e Ni_sp.clmsum ! -z Ni_sp.clmsum) then
x dstart -super
endif
if (-e Ni_sp.clmup ! -z Ni_sp.clmup) then
x dstart -super -up
x dstart -super -dn
endif
foreach i ( \
Ni_sp_vol__-2.0 \
Ni_sp_vol__-1.0 \
Ni_sp_vol___0.0 \
Ni_sp_vol___1.0 \
Ni_sp_vol___2.0 \
)
rm Ni_sp.struct # NFS-bug
cp $i.struct Ni_sp.struct
# Please uncomment and adapt any of the lines below according to your needs
# if you have a previous optimize-run:
#cp $i.clmsum Ni_sp.clmsum
#cp $i.clmup Ni_sp.clmup
#cp $i.clmdn Ni_sp.clmdn
# if you want to start with dstart:
#x dstart # -c
x dstart -up # -c
x dstart -dn # -c
# recommended option: use charge extrapolation
clmextrapol_lapw
if (-e Ni_sp.clmup ! -z Ni_sp.clmup) then
clmextrapol_lapw -up
clmextrapol_lapw -dn
endif
#run_lapw -ec 0.0001 # -in1new 3 -in1orig
runsp_lapw -ec 0.0001
#min -I -j run_lapw -I -fc 1.0 -i 40
set stat = $status
if ($stat) then
echo ERROR status in $i
exit 1
endif
save_lapw ${i}
#save_lapw -f -d XXX $i
end
looking forward to you.
With best regards,
Shamik Chakrabarti
2010/4/20 Laurence Marks L-marks at northwestern.edu
It should like your optimize.job file does not have the appropriate
clmextrapol/dstart commands in it for spin-polarized; this is one of the few
ways that lapw0 can crash if you do not have overlapping RMTs. Look to see
if you have the relevant case.clmup/case.clmdn files and that they are not
empty. Also, look at the error file, and try running just x lapw0 -p (or
no -p if appropriate) as this may give more information.
2010/4/20 shamik chakrabarti shamikphy at gmail.com
Dear Swati Madam Wien2k users,
I have
edited the optimize.job file to put change in volume by -5%, -3%, -1% and
0%. It has calculated the scf for the first 3 structures but is not to able
to calculate even for the 0% structure. The error appeared is Error in
LAPW0 for that last structure. Any help will be greatly appreciated. Thanks
in advance.
with regards,
Shamik Chakrabarti
On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti shamikphy at
gmail.comwrote:
Dear Madam,
I have reduced the Rmt value by 8% from the
almost touching sphere value. Then I get scf for three structures -5% and
-3% and -2%but it is not working even for increment of 1% from the
experimental structure. As it is working for reduced volume hence there
should not be any problem such as overlapping of muffin-tin sphere. Then why
it is not working for increased volume?...the same error is appearing
error in LAPW0 even for the 1% increased structure. The 0% structure is
giving proper scf as I have run one scf before the volume optimization and
it has worked well.
regards,
Shamik Chakrabarti
2010/4/20 swati chaudhury swati at rcais.res.in
Hi Shamik,
You can try volume optimization at 0% in spin-polarised case as a
case study. Then see what will happen any error or not. If not, put +2% and
-2% working or not. If ok, check your RMT value and then try with other
values. Sometimes the process looks like illogical but it helps to find out
problem.
best of luck.
swati
--- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com* wrote:
From: shamik chakrabarti shamikphy at gmail.com
Subject: Re: [Wien] Fe and Ni volume optimization
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date: Tuesday, 20 April, 2010, 3:01 PM
Dear Swati Madam ,
I have uncommented both the dstart
-up and dstart -dn and also uncommented runsp_lapw line. Thats why it is
calculating for the first structure (-5% of the experimental structure).
but
it is not able to calculate the scf for the 2nd structure onwards. I think
it may not able to extrapolate the charge density properly from the earlier
calculation by clmextrapol_lapw or what is exactly happening I don't
know!
2010/4/20 swati chaudhury swati at
rcais.res.inhttp://in.mc12.mail.yahoo.com/mc/compose
[Wien] Fe and Ni volume optimization
Dear Laurence Marks Sir,
Thank you very much for your
suggestions. I will try all of your suggestions and let you know.
With best regards,
Shamik Chakrabarti
2010/4/20 Laurence Marks L-marks at northwestern.edu
case.clmscup/dn are not relevant -- these are for a semicore which is very
old and may not work (not sure if anyone has used it for years, I never
have).
You should NOT uncomment the lines
x dstart -up # -c
x dstart -dn # -c
this was incorrect information that you were given.
But this may not explain your problem.
My suggestion: comment those out, cp Ni_sp_vol___0.0.struct to
Ni_sp.struct, rm *init*, reinitialize (init_lapw or via w2web), redo x
optimize and rerun. If it still crashes look in Ni_sp_vol___0.0.struct --
probably something is wrong with it. Also, look in the lapw0.error files
2010/4/20 shamik chakrabarti shamikphy at gmail.com
Dear Laurence Marks Sir,
I am below giving the
optimize.job file. Case.clmup/dn are not empty but *case.clmscup/dn *are
empty.
#!/bin/csh -f
# Modify this script according to your needs:
# Uncomment one of the lines ... to adjust
# starting electron density: either use
# clmextrapol
# or a clmsum file from a previous run (with smaller k-mesh,...)
# convergence criteria,
# spin-polarization (change run_lapw to runsp_lapw)
# activate min_lapw
# modify the save_lapwcommand
if (-e Ni_sp.clmsum ! -z Ni_sp.clmsum) then
x dstart -super
endif
if (-e Ni_sp.clmup ! -z Ni_sp.clmup) then
x dstart -super -up
x dstart -super -dn
endif
foreach i ( \
Ni_sp_vol__-2.0 \
Ni_sp_vol__-1.0 \
Ni_sp_vol___0.0 \
Ni_sp_vol___1.0 \
Ni_sp_vol___2.0 \
)
rm Ni_sp.struct # NFS-bug
cp $i.struct Ni_sp.struct
# Please uncomment and adapt any of the lines below according to your
needs
# if you have a previous optimize-run:
#cp $i.clmsum Ni_sp.clmsum
#cp $i.clmup Ni_sp.clmup
#cp $i.clmdn Ni_sp.clmdn
# if you want to start with dstart:
#x dstart # -c
x dstart -up # -c
x dstart -dn # -c
# recommended option: use charge extrapolation
clmextrapol_lapw
if (-e Ni_sp.clmup ! -z Ni_sp.clmup) then
clmextrapol_lapw -up
clmextrapol_lapw -dn
endif
#run_lapw -ec 0.0001 # -in1new 3 -in1orig
runsp_lapw -ec 0.0001
#min -I -j run_lapw -I -fc 1.0 -i 40
set stat = $status
if ($stat) then
echo ERROR status in $i
exit 1
endif
save_lapw ${i}
#save_lapw -f -d XXX $i
end
looking forward to you.
With best regards,
Shamik Chakrabarti
2010/4/20 Laurence Marks L-marks at northwestern.edu
It should like your optimize.job file does not have the appropriate
clmextrapol/dstart commands in it for spin-polarized; this is one of the few
ways that lapw0 can crash if you do not have overlapping RMTs. Look to see
if you have the relevant case.clmup/case.clmdn files and that they are not
empty. Also, look at the error file, and try running just x lapw0 -p (or
no -p if appropriate) as this may give more information.
2010/4/20 shamik chakrabarti shamikphy at gmail.com
Dear Swati Madam Wien2k users,
I
have edited the optimize.job file to put change in volume by -5%, -3%, -1%
and 0%. It has calculated the scf for the first 3 structures but is not to
able to calculate even for the 0% structure. The error appeared is Error
in
LAPW0 for that last structure. Any help will be greatly appreciated.
Thanks
in advance.
with regards,
Shamik Chakrabarti
On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti
shamikphy at gmail.com wrote:
Dear Madam,
I have reduced the Rmt value by 8% from the
almost touching sphere value. Then I get scf for three structures -5% and
-3% and -2%but it is not working even for increment of 1% from the
experimental structure. As it is working for reduced volume hence there
should not be any problem such as overlapping of muffin-tin sphere. Then
why
it is not working for increased volume?...the same error is appearing
error in LAPW0 even for the 1% increased structure. The 0% structure is
giving proper scf as I have run one scf before the volume optimization and
it has worked well.
regards,
Shamik Chakrabarti
2010/4/20 swati chaudhury swati at rcais.res.in
Hi Shamik,
You can try volume optimization at 0% in spin-polarised case as a
case study. Then see what will happen any error or not. If not, put +2%
and
-2% working or not. If ok, check your RMT
[Wien] Fe and Ni volume optimization
Dear Swati Madam, Thank you very much for your suggestion. I will follow what you have said and then let you know. Thanks once again. With regards, Shamik Chakrabarti 2010/4/20 swati chaudhury swati at rcais.res.in Hi shamik, Take your structure file with default RMT and try volume optimization at 0%. If any problem that means you have some problem in structure file because I did spin-polarised calculation of Fe without any trouble. If it is you send me the structure file. One more thing you have to delete the file x dstart # -c in the script. best wishes. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com* wrote: From: shamik chakrabarti shamikphy at gmail.com Subject: Re: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 5:11 PM Dear Madam, I have reduced the Rmt value by 8% from the almost touching sphere value. Then I get scf for three structures -5% and -3% and -2%but it is not working even for increment of 1% from the experimental structure. As it is working for reduced volume hence there should not be any problem such as overlapping of muffin-tin sphere. Then why it is not working for increased volume?...the same error is appearing error in LAPW0 even for the 1% increased structure. The 0% structure is giving proper scf as I have run one scf before the volume optimization and it has worked well. regards, Shamik Chakrabarti 2010/4/20 swati chaudhury swati at rcais.res.inhttp://mc/compose?to=swati at rcais.res.in Hi Shamik, You can try volume optimization at 0% in spin-polarised case as a case study. Then see what will happen any error or not. If not, put +2% and -2% working or not. If ok, check your RMT value and then try with other values. Sometimes the process looks like illogical but it helps to find out problem. best of luck. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.comhttp://mc/compose?to=shamikphy at gmail.com * wrote: From: shamik chakrabarti shamikphy at gmail.comhttp://mc/compose?to=shamikphy at gmail.com Subject: Re: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.athttp://mc/compose?to=wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 3:01 PM Dear Swati Madam , I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury swati at rcais.res.inhttp://in.mc12.mail.yahoo.com/mc/compose?to=swati at rcais.res.in Hi Shamik, You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements) in optimize.job script. It will work. best wishes. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.comhttp://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com * wrote: From: shamik chakrabarti shamikphy at gmail.comhttp://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com Subject: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.athttp://in.mc12.mail.yahoo.com/mc/compose?to=wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 1:20 PM Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as error in LAPW0 and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://mc/compose?to=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.athttp://in.mc12.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at http
[Wien] Fe and Ni volume optimization
Dear Laurence Marks Sir and Swati Madam I have run the volume optimization with default Rmt and kept the Rmt reduction at 0%. But for both the cases fcc Ni and bcc Fe I have got the error of overlapping muffin-tin sphere. I am sending both the struct file with this mail. Please have a look at it and suggest me what to do. PS. *In my previous mail I have copied the struct file Ni_sp_vol__0.0.struct. I think in that file there is some problem happening during the optimization process.* with regards, Shamik Chakrabarti On Tue, Apr 20, 2010 at 9:32 PM, shamik chakrabarti shamikphy at gmail.comwrote: Dear Swati Madam, Thank you very much for your suggestion. I will follow what you have said and then let you know. Thanks once again. With regards, Shamik Chakrabarti 2010/4/20 swati chaudhury swati at rcais.res.in Hi shamik, Take your structure file with default RMT and try volume optimization at 0%. If any problem that means you have some problem in structure file because I did spin-polarised calculation of Fe without any trouble. If it is you send me the structure file. One more thing you have to delete the file x dstart # -c in the script. best wishes. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com* wrote: From: shamik chakrabarti shamikphy at gmail.com Subject: Re: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 5:11 PM Dear Madam, I have reduced the Rmt value by 8% from the almost touching sphere value. Then I get scf for three structures -5% and -3% and -2%but it is not working even for increment of 1% from the experimental structure. As it is working for reduced volume hence there should not be any problem such as overlapping of muffin-tin sphere. Then why it is not working for increased volume?...the same error is appearing error in LAPW0 even for the 1% increased structure. The 0% structure is giving proper scf as I have run one scf before the volume optimization and it has worked well. regards, Shamik Chakrabarti 2010/4/20 swati chaudhury swati at rcais.res.inhttp://mc/compose?to=swati at rcais.res.in Hi Shamik, You can try volume optimization at 0% in spin-polarised case as a case study. Then see what will happen any error or not. If not, put +2% and -2% working or not. If ok, check your RMT value and then try with other values. Sometimes the process looks like illogical but it helps to find out problem. best of luck. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.comhttp://mc/compose?to=shamikphy at gmail.com * wrote: From: shamik chakrabarti shamikphy at gmail.comhttp://mc/compose?to=shamikphy at gmail.com Subject: Re: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.athttp://mc/compose?to=wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 3:01 PM Dear Swati Madam , I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury swati at rcais.res.inhttp://in.mc12.mail.yahoo.com/mc/compose?to=swati at rcais.res.in Hi Shamik, You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements) in optimize.job script. It will work. best wishes. swati --- On *Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.comhttp://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com * wrote: From: shamik chakrabarti shamikphy at gmail.comhttp://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy at gmail.com Subject: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.athttp://in.mc12.mail.yahoo.com/mc/compose?to=wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 1:20 PM Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as error in LAPW0 and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures
[Wien] dc and ac conductivity
Dear Dr. Peter Blaha and Wien2k users, Is there any method by which using wien2k we can determine dc and ac conductivity (frequency dependent conductivity) of a material?.in optical property calculation we can get *plasma frequency*...can that be used to determine dc conductivity? Again we can also get *frequency dependent optical conductivity*can that be used to determine ac conductivity? with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/61bfd2da/attachment.htm
[Wien] Interstitial N-N pair in GaP supercell
Dear Kakhaber Jandieri Sir, First of all I am sorry because I am not able to answer your question instead of I am humbelly asking you a question. You have replaced one P atom by a pair of N atom. I am interested to know that how do you able to replace one atom by two atoms? With regards, On Sun, Jul 4, 2010 at 5:17 PM, Kakhaber Jandieri Kakhaber.Jandieri at physik.uni-marburg.de wrote: In addition to my previous letter. I thought that may be the problem is in very large difference between the RMT(Ga,P)=2.0 and RMT (N)=1.0, but I cannot increase the RMT(N) because of overlapping spheres and, on the other hand, I cannot decrease the RMT(Ga,P) because of charge leakage. Could somebody advice the solution of this problem? I will be extremely thankful for any suggestion. ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100704/bed04396/attachment.htm
[Wien] c/a optimization
Dear Peter Blaha Sir, should we change the indices in case.in0 to 0 0 0 and run the *c/a optimization again? *or after changing the indices what command we should give? Sir what is the meaning of *ifft parameters?* * * *Sir actually we are giving an input structure having a c/a ratio 1.25 and expecting to get a ratio of 3.75. This thing we are doing because we are giving an known structure as input and want to find the structure of a new material. This material is formed due to the replacement of one atom in A2BCO4 structure (c atom) by another atom say D and there is a material ABDO4 having c/a ratio 3.75...although it is quite possible that ABDO4 and A2BDO4 have different c/a ratioour aim is only to obtained stable c/a ratio for A2BDO4 structure. * * *with best regards, On Sat, Jul 10, 2010 at 4:27 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Change the indices in case.in0 to eg. 0 0 0 (this will recalculate the required ifft parameters). However: Please THINK what you are doing ??? What is the meaning of changing c/a by factors of 3,4,5 ??? Usually you change c/a by a few percent; i.e. 3% but not 300% !!! I was doing c/a optimization for an A2BCO4 type compound. The optimize.job file was created for structures having c/a 100%, 200%, 300% and 400% increased value than the input c/a.. The program calculates structures having c/a 100% and 200% more than input c/a but stopped after that by showing the following error: 'SETFF1' - ifft too small in xcpot3 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3 'SETFF1' - KKK= 0 0 45 'SETFF1' - IIx= 0 0 45 'SETFF1' - IFFT= 108 96 90 I was chosen c/a value for more than 300% , 400% than the input c/a. This was done as I beliveed that the compound should have much larger c/a ratio My question is what is the meaning of this error and how to remove it. Any response will be greatly appreciated. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA 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 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100710/b0ffc9a9/attachment.htm
[Wien] Fwd: c/a optimization
-- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Sat, Jul 10, 2010 at 5:09 PM Subject: Re: [Wien] c/a optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear Peter Blaha Sir, should we change the indices in case.in0 to 0 0 0 and run the *c/a optimization again? *or after changing the indices what command we should give? Sir what is the meaning of *ifft parameters?* * * *Sir actually we are giving an input structure having a c/a ratio 1.25 and expecting to get a ratio of 3.75. This thing we are doing because we are giving an known structure as input and want to find the structure of a new material. This material is formed due to the replacement of one atom in A2BCO4 structure (c atom) by another atom say D and there is a material ABDO4 having c/a ratio 3.75...although it is quite possible that ABDO4 and A2BDO4 have different c/a ratioour aim is only to obtained stable c/a ratio for A2BDO4 structure. * * *with best regards, On Sat, Jul 10, 2010 at 4:27 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Change the indices in case.in0 to eg. 0 0 0 (this will recalculate the required ifft parameters). However: Please THINK what you are doing ??? What is the meaning of changing c/a by factors of 3,4,5 ??? Usually you change c/a by a few percent; i.e. 3% but not 300% !!! I was doing c/a optimization for an A2BCO4 type compound. The optimize.job file was created for structures having c/a 100%, 200%, 300% and 400% increased value than the input c/a.. The program calculates structures having c/a 100% and 200% more than input c/a but stopped after that by showing the following error: 'SETFF1' - ifft too small in xcpot3 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3 'SETFF1' - KKK= 0 0 45 'SETFF1' - IIx= 0 0 45 'SETFF1' - IFFT= 108 96 90 I was chosen c/a value for more than 300% , 400% than the input c/a. This was done as I beliveed that the compound should have much larger c/a ratio My question is what is the meaning of this error and how to remove it. Any response will be greatly appreciated. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA 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 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 -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100712/60564fe7/attachment.htm
[Wien] wien2k installation problem
Dear Wien2k users, I am trying to install wien2k in a system havinf linux Fedora 10. After doing the steps: (1) tar -xvf WIEN2k_08.tar (2) gunzip *.gz (3) chmod +x ./expand_lapw when I type the next step : ./expand_lapw it appears as : *bash: ./expand_lapw: /bin/csh: bad interpreter: No such file or directory* * * *and I am not able to proceed any further. In this regard any help will be greatly appreciated. Thanks in advance.* * * *with regards, *-- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100827/e1216da7/attachment.htm
[Wien] accuracy problem after running x sgroup
Dear wien2k users, we have done structure optimization (both volume and force) of a A2BCO4 type material. After optimization the maximum force on an atom is *2.036 mRy/a.u.* After optimization if we view the structure with xcrysden we can see that some atoms remain unbonded i.e. one or two free atom and the rest of the structure is connected through bond. Now my questions are: (1) Can such a structure be stable although DFT has able to found a solution in which the energy of the unit cell and forces on the atoms are minimum? (2) When I take this optimized struct file and tried to initilize and run a SCF with this struct file, after *x sgroup* command it will show : *Accuracy problem. Please run with different tolerance (x sgroup -settol .0100)* * * Now if we ignore this problem or we run the command x sgroup -settol 0.0100, irrespective of that all the atoms got deleted after x symmetry command!! So, my question is whether this optimized struct file is not feasible or is their any way to remove this accuracy problem? any response will be very helpful for us. Thanking you, with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101023/f7d18394/attachment.htm
[Wien] accuracy problem after running x sgroup
Dear Stefan Cottenier Sir, Thank you very much for your reply. Yes you are right about your guess and Sir your answer really pulled us out from lots of worries. Thank you very much Sir. with best regards, Shamik Chakrabarti On Tue, Oct 26, 2010 at 5:21 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: My guess might be wrong, but it looks like you call two atoms 'bonded/unbonded' if there is/isn't a connecting rod between them in a 3D display? If so, then you shouldn't worry. This is just a way of drawing (determined by the interatomic distance and the Z-value of the atoms involved). It has nothing to do with real chemical bonding. It is a display option that can be given as input in most (all) crystal viewers. Stefaan On 26/10/2010 11:06, shamik chakrabarti wrote: Dear Peter Blaha Sir and wien2k users, We have implemented your suggestion and was able to remove the space group tolerence problem. But still I have a question regarding the structure. In the energy and force optimized structure there are some atomic networks and atoms which are not bonded with each other. The networks and atoms are remain disconnected with the main atomic network. If we repeat the unit cell along x, y and z direction, some networks get bonded but still there remain some free networks and atoms. Thise happened as we replaced C atom in A2BCO4 by D atom. Due to this replacement lattice parameter enhances but the space group symmetry remains same. Hence the atoms which remain bonded in A2BCO4 separated much from each other and get unbonded in A2BDO4. *Now my question is this types of unbonded atomic structure is really feasible although the energy and force are minimum in that structure??* In some experimentally generated pure phase structure also we have seen such unbonded atoms and atomic network. As they are already experimentally prepared they are feasible although in the unit cell some atoms can be shown to be remaind unbonded. *Then how can we explain the presence of the unbonded atomic networks in this experimentally prepared materials??...* * * *with best regards,* *Shamik Chakrabarti * On Sat, Oct 23, 2010 at 12:21 PM, shamik chakrabarti shamikphy at gmail.com mailto:shamikphy at gmail.com wrote: Dear Peter Blaha Sir, Thank you very much for your reply. I have understand what you have said and will try to implement the same. Yes it should solve the problem. Thank you sir, thank you very much!! with best regards, Shamik Chakrabarti On Sat, Oct 23, 2010 at 12:17 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: Then it simply means, that after min_lapw your atoms arrived at positions, which made them nearly equivalent, so that sgroup does not know within its accuracy limits if two atoms are equivalent or not. Eventually correct positions manually, eg. setting atoms at 0.50002 to 0.5 and so on. Am 23.10.2010 08:42, schrieb shamik chakrabarti: Dear Peter Blaha Sir, I am using wien2k_08. No it is not an hexagonal lattice. Actually the space group is unknown. We have taken a structure A2BCO4 which has space group Pnma and then *replace atom C with atom D *considering *primitive space group*. We have used the atomic coordinates and lattice constants of A2BCO4. But we have made all the atoms inequivalent in the new material A2BDO4 by considering primitive space group. It was done as we *do not want to include the symmetry constraints* for the atoms of this new material as A2BDO4 may have some different structure than A2BCO4. We want to see if A2BDO4 structure is feasible or not and infact DFT has found a structure with minimum energy and minimum force on the atoms. with best regards, Shamik Chakrabarti On Sat, Oct 23, 2010 at 11:48 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: Are you using WIEN2k_10 ??? It should not happen anymore. Hexagonal lattice ??? min_lapw could have produced atomic positions, which are not completely equivalent anymore (like 0.333 and 0.66) because of rounding errors. Check your atomic positions manually. Am 23.10.2010 06:22, schrieb shamik chakrabarti: Dear wien2k users
[Wien] Fortran compiler compilation problem
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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100903/c464928d/attachment.htm
[Wien] Fortran compiler compilation problem
Dear Laurence Marks Sir, * * *I have tried with the option su to root. But even after moving to root shell the same dialogue is appearing after the command ./install.sh.and* *I am not able to proceed further...Thanking You,* * * *with best regards,* * * *Shamik Chakrabarti * On Fri, Sep 3, 2010 at 2:27 PM, Laurence Marks L-marks at northwestern.eduwrote: Either 2. or first su to root.. 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 -- 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 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100903/12446978/attachment.htm
[Wien] Fortran compiler compilation problem
Dear Swatidi and Chandra Bhanu Basak, Yes I have both fc and mkl license file..the problem is that during installation of fc when I give ./install.sh...it comes as ./secore.permission denied!yes it may be a compatibility problem.anyway we are trying to sort it out...thank you very much for all your comments with best regards, Shamik Chakrabarti 2010/9/8 Chandra Bhanu Basak cbbasak at gmail.com Dear Shamik, Just a suggestion... If the OS is recent version of Linux then you may need to set the SELINUX system parameter (in the installing computer) as Permissive or Disabled before installing the compilers. cbb 2010/9/7 swati chaudhury swati at rcais.res.in Dear Shamik, There is no problem in installation by putting LAN. Did you give licence files for fc and mkl before installation. One more thing check compatability of version of fc and mkl with fedora 10 because I have same type of exp. best wishes. swatidi --- On *Tue, 7/9/10, Ramkumar Thapa r.k.thapa at gmail.com* wrote: From: Ramkumar Thapa r.k.thapa at gmail.com Subject: Re: [Wien] Fortran compiler compilation problem To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 7 September, 2010, 8:47 PM 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.comhttp://in.mc12.mail.yahoo.com/mc/compose?to=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.comhttp://in.mc12.mail.yahoo.com/mc/compose?to=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.comhttp://in.mc12.mail.yahoo.com/mc/compose?to=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.athttp://in.mc12.mail.yahoo.com/mc/compose?to=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.athttp://in.mc12.mail.yahoo.com/mc/compose?to=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.athttp://in.mc12.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://in.mc12.mail.yahoo.com/mc/compose?to=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
[Wien] a question regarding space group and primitive cell
Dear Stefaan Cottenier Sir, Thank you very much for your reply. It resolves all of our doubts. with best regards, Shamik Chakrabarti On Fri, Dec 10, 2010 at 3:43 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: We have done a calculation for a material having space group *Pnma.* The material has *4 in equivalent* atoms and total *20 atoms/unit cell*. Now if we use all the 20 atomic coordinates of previous calculation and make *all of them inequivalent by changing the space group to Primitive* then whether the calculation will give the same results as earlier calculation??.I am asking this question because the structure (in Xcrysden) seems to be different. A static calculation (one scf-cycle) must give you the same result, yes. It will only take more time, because one can profit less from symmetry. If you allow geometry optimization, the final geometry might be different, however: perhaps an atom that is not longer constrained by symmetry might want to move to a different place. In order to convince yourself whether or not both structures are identical, it is much cheaper to inspect the neighbours rather than performing an scf cycle. Do 'x nn' for both structures, and compare the distances in case.outputnn. Stefaan ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101210/7fc00c7b/attachment.htm
[Wien] Fwd: an doubt in the analysis of Density of States
-- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Tue, Feb 1, 2011 at 9:39 AM Subject: an doubt in the analysis of Density of States To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear Wien2k users, I have a basic question regarding the analysis of Density of States. If we find some overlap of DOS of two nearest neighbor atoms at far below from Fermi energy say at -6 eV can we say that the orbitals of those two atoms overlap? As the orbitals belongs to the energy value below the valance bands the states corresponds to the core states of those individual atoms (they are definitely not the valance states!!)then how can they overlap?...should we not consider the overlap as bonding for the states near (valance band) and at Fermi energy?.Any response in this regard will be very fruitful for us. Thanking you, with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110205/dd1d0409/attachment.htm
[Wien] cholesky INFO error in Mn doped Bi supercell calculation
Dear wien2k users, We are running a calculation for Mn doped Bi supercell. There are total 24 atoms in the cell in which two are Mn atoms. When we started SCF calculation it has stopped after 8th iteration showing error in lapw1. After opening the lapw1.error file we get: 'cholesky INFO = 2923 'SECLR4' - PORTF (scalapack/LAPACK) failed we have no idea what these errors are all about. Please let us know how to remove these errors and go for further calculation. Any response in this regard will be very helpful for us. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110209/8a38ab94/attachment.htm
[Wien] cholesky INFO error in Mn doped Bi supercell calculation
Dear Laurence Marks Sir, *The link posted by you is not opening*. In the mean time we have tried again the calculation in a new directory and the same error appears again. Sir please suggest us what should we do. Looking forward to you, with best regards, Shamik Chakrabarti On Thu, Feb 10, 2011 at 2:10 AM, shamik chakrabarti shamikphy at gmail.comwrote: -- Forwarded message -- From: Laurence Marks L-marks at northwestern.edu Date: 2011/2/10 Subject: Re: [Wien] cholesky INFO error in Mn doped Bi supercell calculation To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Please use http://zeus.theochem.tuwien.ac.at/cgi-bin/wien2k_mailing_search.pl and enter cholesky -- you will see explanations. 2011/2/9 shamik chakrabarti shamikphy at gmail.com Dear wien2k users, We are running a calculation for Mn doped Bi supercell. There are total 24 atoms in the cell in which two are Mn atoms. When we started SCF calculation it has stopped after 8th iteration showing error in lapw1. After opening the lapw1.error file we get: 'cholesky INFO = 2923 'SECLR4' - PORTF (scalapack/LAPACK) failed we have no idea what these errors are all about. Please let us know how to remove these errors and go for further calculation. Any response in this regard will be very helpful for us. with best 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 -- 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 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 -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110210/9953bb31/attachment.htm
[Wien] an doubt in the analysis of Density of States
Dear Wien2k users, I have a basic question regarding the analysis of Density of States. If we find some overlap of DOS of two nearest neighbor atoms at far below from Fermi energy say at -6 eV can we say that the orbitals of those two atoms overlap? As the orbitals belongs to the energy value below the valance bands the states corresponds to the core states of those individual atoms (they are definitely not the valance states!!)then how can they overlap?...should we not consider the overlap as bonding for the states near (valance band) and at Fermi energy?.Any response in this regard will be very fruitful for us. Thanking you, with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110201/36d1e7b7/attachment.htm
[Wien] mixer error
Dear wien2k users, We were running a SCF on A2BC type materials. After few iterations it got stopped by showing an error *mixer.def failed*. In the corresponding error file it was written that *error in mixer*. We have created a fresh directory and run a fresh SCF again but it got stopped again with the same error message. We are not able to move any further then. In this regard any response will be very fruitful to us. Thanking you, with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110330/1a432d76/attachment.htm
[Wien] error during DOS calculation
Dear wien2k users, We have run one spin polarize calculation on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the following error message:: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (67): input statement requires too much data, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup Image PCRoutineLine Source lapw2c 005121ED Unknown Unknown Unknown lapw2c 00510CF5 Unknown Unknown Unknown lapw2c 004BCC89 Unknown Unknown Unknown lapw2c 0047970D Unknown Unknown Unknown lapw2c 00478F5A Unknown Unknown Unknown lapw2c 00494377 Unknown Unknown Unknown lapw2c 0049205A Unknown Unknown Unknown lapw2c 0046B112 read_vec_ 152 read_vec_tmp_.F lapw2c 0044A324 l2main_ 508 l2main_tmp_.F lapw2c 0045CF4E MAIN__543 lapw2_tmp_.F lapw2c 0040359C Unknown Unknown Unknown libc.so.6 003343E1EA4D Unknown Unknown Unknown lapw2c 00403499 Unknown Unknown Unknown 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w error: command /usr/local/Wien2K/lapw2c uplapw2.def failed Only in this calculation this error is appearing. We have also calculated FeMnVAl and in that case no errors appeared during DOS calculation. Any response in this regard will be very helpful for us. Thank you in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110529/4d908cf4/attachment.htm
[Wien] error during compilation (siteconfig_lapw)
Dear Dr. Peter Blaha Sir and Wien2k users, We are trying to install wien2k in a COMPAQ Laptop having core2duo processor. During siteconfig_lapw we have received the following error : Compile time errors (if any) were: SRC_aim/compile.msg:make[1]: *** [aim] Error 1 SRC_aim/compile.msg:make: *** [real] Error 2 SRC_aim/compile.msg:make[1]: *** [aimc] Error 1 SRC_aim/compile.msg:make: *** [complex] Error 2 SRC_cif2struct/compile.msg:make: *** [cif2struct] Error 1 SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1 SRC_lapw1/compile.msg:make: *** [real] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1 SRC_lapw1/compile.msg:make: *** [complex] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1 SRC_lapw2/compile.msg:make: *** [real] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1 SRC_lapw2/compile.msg:make: *** [complex] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1 SRC_lapwdm/compile.msg:make: *** [real] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1 SRC_lapwdm/compile.msg:make: *** [complex] Error 2 SRC_lapwso/compile.msg:make: *** [lapwso] Error 1 SRC_mini/compile.msg:make: *** [mini] Error 1 SRC_pairhess/compile.msg:make: *** [pairhess] Error 1 SRC_qtl/compile.msg:make: *** [qtl] Error 1 SRC_spacegroup/compile.msg:make: *** [spacegroup] Error 1 SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1 SRC_structeditor/SRC_structgen/compile.msg:make: *** [structgen] Error 1 *We check accordingly compile.msg files and are giving relevant area for your consideration:* CheckCSpline.f(162): (col. 17) remark: LOOP WAS VECTORIZED. CheckCSpline.f(173): (col. 17) remark: LOOP WAS VECTORIZED. CheckCSpline.f(1): (col. 18) remark: checkcspline_ has been targeted for automatic cpu dispatch. ifort -o ./aim moduls.o charge.o gbass.o gener.o aim.o main1.o outin.o radial.o reduc.o rsur.o rotat.o rotate.o rotato.o rotdef1.o sternb.o sum.o vnorm.o ylm.o dtylm.o sumd.o grhosphe.o dradial.o gen_change.o rotat_back.o rotate_back.o gen_brav.o interst.o sphere.o init.o onestep.o rsurf.o gauleg.o critic.o surf.o integrho.o follow.o interp.o cputim.o jacobi.o ludcmp.o spline.o doit.o dtdtylm.o sumdd.o hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o intlib.o davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o -L/home/avijitghosh/intel/fc/10.1.018/lib -static-intel -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread -L/home/avijitghosh/intel/composerxe-2011.4.191/mkl/lib/ia32 -Bstatic -lmkl_lapack -lmkl_ia32 -Bdynamic -lpthread follown.o: In function `maxeigen_.J': follown.f:(.text+0xcf): undefined reference to `dsyev_' follown.o: In function `maxeigen_.A': follown.f:(.text+0x1e3): undefined reference to `dsyev_' follown.o: In function `stepper_.J': follown.f:(.text+0x320): undefined reference to `dsyev_' follown.o: In function `stepper_.A': follown.f:(.text+0x61f): undefined reference to `dsyev_' follown.o: In function `follown_.J': follown.f:(.text+0xe35): undefined reference to `dsyev_' follown.o:follown.f:(.text+0x1adb): more undefined references to `dsyev_' follow make[1]: *** [aim] Error 1 make[1]: Leaving directory `/home/avijitghosh/Desktop/Wien2K_30-12-08/WIEN2k/SRC_aim' make: *** [real] Error 2 if [ -f .real ]; then \ make clean; \ *Below we are giving the compiler options*: current:FOPT:-FR -mp1 -w -prec_div -pad -ip -O3 -axTW -traceback current:FPOPT:$(FOPT) current:LDFLAGS:-L/home/avijitghosh/intel/fc/10.1.018/lib -static-intel -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/home/avijitghosh/intel/composerxe-2011.4.191/mkl/lib/ia32 -Bstatic -lmkl_lapack -lmkl_ia32 -Bdynamic -lpthread current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmkl_em64t any response in this regard will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110531/f55a9855/attachment-0001.htm
[Wien] error during compilation (siteconfig_lapw)
Dear Dr. Gerhard Fecher, Dr. Ramkumar Thapa and wien2k users, We have tried to install the compilers come in same package in the laptop but always get failed to install mkl. Then we have downloaded the above mentioned version of mkl (composerxe-2011.4.191) and able to install it in this system. We have previously installed fc and mkl under home directory in other systems and we have found no problems there. It is in this laptop only we are facing problem. Sir is anything wrong in the given compiler options?. we can guess the problem is coming from the two links below *(1) LDFLAGS:-L/home/avijitghosh/intel/fc/10.1.018/lib -static-intel -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread* * * *(2) R_LIBS:-L/home/avijitghosh/intel/composerxe-2011.4.191/mkl/lib/ia32 -Bstatic -lmkl_lapack -lmkl_ia32 -Bdynamic -lpthread* * * We are still getting the errors and not able to figure it out. Any response in this regard will be appreciated. Thanking you, with best regards, Shamik Chakrabarti 2011/5/31 Ramkumar Thapa r.k.thapa at gmail.com Dear Dr. Gerhard, You are right but then usually compilers like ifc and mkl's are installed under root only. R.K.Thapa === On Tue, May 31, 2011 at 1:00 PM, Gerhard Fecher fecher at uni-mainz.dewrote: Thats a matter of taste, there is no need that the compiler is in a special directory, you just have to ensure that your environment variables are set correctly. 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;Ramkumar Thapa [r.k.thapa at gmail.com] Gesendet: Dienstag, 31. Mai 2011 09:24 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] error during compilation (siteconfig_lapw) Dear Shamik, Your options : current:LDFLAGS:-L/home/avijitghosh/intel/fc/10.1.018/lib -static-intel -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/home/avijitghosh/intel/composerxe-2011.4.191/mkl/lib/ia32 -Bstatic -lmkl_lapack -lmkl_ia32 -Bdynamic -lpthread -- in red should be under root NOT in /home/avijitghosh. While installing your compiler and mkl files, you must have been under root. Best wishes, R.K.Thapa Mizoram University 2011/5/31 shamik chakrabarti shamikphy at gmail.commailto: shamikphy at gmail.com Dear Dr. Peter Blaha Sir and Wien2k users, We are trying to install wien2k in a COMPAQ Laptop having core2duo processor. During siteconfig_lapw we have received the following error : Compile time errors (if any) were: SRC_aim/compile.msg:make[1]: *** [aim] Error 1 SRC_aim/compile.msg:make: *** [real] Error 2 SRC_aim/compile.msg:make[1]: *** [aimc] Error 1 SRC_aim/compile.msg:make: *** [complex] Error 2 SRC_cif2struct/compile.msg:make: *** [cif2struct] Error 1 SRC_lapw1/compile.msg:make[1]: *** [lapw1] Error 1 SRC_lapw1/compile.msg:make: *** [real] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1c] Error 1 SRC_lapw1/compile.msg:make: *** [complex] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2] Error 1 SRC_lapw2/compile.msg:make: *** [real] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2c] Error 1 SRC_lapw2/compile.msg:make: *** [complex] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdm] Error 1 SRC_lapwdm/compile.msg:make: *** [real] Error 2 SRC_lapwdm/compile.msg:make[1]: *** [lapwdmc] Error 1 SRC_lapwdm/compile.msg:make: *** [complex] Error 2 SRC_lapwso/compile.msg:make: *** [lapwso] Error 1 SRC_mini/compile.msg:make: *** [mini] Error 1 SRC_pairhess/compile.msg:make: *** [pairhess] Error 1 SRC_qtl/compile.msg:make: *** [qtl] Error 1 SRC_spacegroup/compile.msg:make: *** [spacegroup] Error 1 SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1 SRC_structeditor/SRC_structgen/compile.msg:make: *** [structgen] Error 1 We check accordingly compile.msg files and are giving relevant area for your consideration: CheckCSpline.f(162): (col. 17) remark: LOOP WAS VECTORIZED. CheckCSpline.f(173): (col. 17) remark: LOOP WAS VECTORIZED. CheckCSpline.f(1): (col. 18) remark: checkcspline_ has been targeted for automatic cpu dispatch. ifort -o ./aim moduls.o charge.o gbass.o gener.o aim.o main1.o outin.o radial.o reduc.o rsur.o rotat.o rotate.o rotato.o rotdef1.o sternb.o sum.o vnorm.o ylm.o dtylm.o sumd.o grhosphe.o dradial.o gen_change.o rotat_back.o rotate_back.o gen_brav.o interst.o sphere.o init.o onestep.o rsurf.o gauleg.o critic.o surf.o integrho.o follow.o interp.o cputim.o jacobi.o ludcmp.o spline.o doit.o dtdtylm.o sumdd.o hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o intlib.o davint.o d1mach.o sortag.o follown.o SplineFit.o
[Wien] Fwd: error during DOS calculation
-- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Sun, May 29, 2011 at 10:03 PM Subject: error during DOS calculation To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear wien2k users, We have run one spin polarize calculation on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the following error message:: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (67): input statement requires too much data, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup Image PCRoutineLine Source lapw2c 005121ED Unknown Unknown Unknown lapw2c 00510CF5 Unknown Unknown Unknown lapw2c 004BCC89 Unknown Unknown Unknown lapw2c 0047970D Unknown Unknown Unknown lapw2c 00478F5A Unknown Unknown Unknown lapw2c 00494377 Unknown Unknown Unknown lapw2c 0049205A Unknown Unknown Unknown lapw2c 0046B112 read_vec_ 152 read_vec_tmp_.F lapw2c 0044A324 l2main_ 508 l2main_tmp_.F lapw2c 0045CF4E MAIN__543 lapw2_tmp_.F lapw2c 0040359C Unknown Unknown Unknown libc.so.6 003343E1EA4D Unknown Unknown Unknown lapw2c 00403499 Unknown Unknown Unknown 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w error: command /usr/local/Wien2K/lapw2c uplapw2.def failed Only in this calculation this error is appearing. We have also calculated FeMnVAl and in that case no errors appeared during DOS calculation. Any response in this regard will be very helpful for us. Thank you in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110531/241a249b/attachment.htm
[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers
Dear Peter Blaha Sir and wien2k users, We want to do DFT calculation by wien2k for around *250 atoms/super cell* and we *also want to do simulation of polymer through* *material studio*. My question is what should be the best possible configuration for a server (computer) which can serve this purpose?.we initially do not want clusterring of many nodes rather we want a compact server which will contain say atleast 2 quad core processors. In terms of configuration we mainly need: (1) How many quad core processors we should use? (if it is possible to use more than 2 quad core processor in a compact server!) (2) If possible please suggest the name of the processor which can serve our purpose the best ( Example: Intel Xeon Processor W3520, 2.66 GHz) (3) What should be the RAM we should be opted for? (4) Is there any other requirements except the above mentioned things we should consider? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101101/3516b423/attachment.htm
[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers
Dear Chandra, Thank you very much for your kind information. 2010/11/2 Chandra Bhanu Basak cbbasak at gmail.com Dear Shamik, For 250 atoms a single server may not be a good idea. Specially for polymer where low Z elements are there... meaning higher energy cut-off... However, for compact server there are several options. In fact now a days it is possible to have motherboard that supports 4 quadcore processors (e.g. Gigabit / Asus)... on the other hand AMD came out with 12 core processor... so in a single server one can have 4X12=48 cores. Doing a bit of gooling is best way to get the latest info about the hardware. Regards, C. B. Basak 2010/11/1 shamik chakrabarti shamikphy at gmail.com Dear Peter Blaha Sir and wien2k users, We want to do DFT calculation by wien2k for around *250 atoms/super cell* and we *also want to do simulation of polymer through* *material studio*. My question is what should be the best possible configuration for a server (computer) which can serve this purpose?.we initially do not want clusterring of many nodes rather we want a compact server which will contain say atleast 2 quad core processors. In terms of configuration we mainly need: (1) How many quad core processors we should use? (if it is possible to use more than 2 quad core processor in a compact server!) (2) If possible please suggest the name of the processor which can serve our purpose the best ( Example: Intel Xeon Processor W3520, 2.66 GHz) (3) What should be the RAM we should be opted for? (4) Is there any other requirements except the above mentioned things we should consider? Any response will be very helpful for us. Thanks in advance. with best 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101102/026ace62/attachment.htm
[Wien] force minimization method change from PORT to NEWT
Dear wien2k users, We have started force minimization of a material by using PORT minimization method. After 1st SCF it was displayed that the force is not converged. Although charge and energy were converged upto ~ 0.005 in this 1st SCF. We then edit the case.inM file *to change PORT minimization method in NEWT minimization method*. We use the command *min -NI -j 'runsp_lapw -I -i 40 -fc 1.0 '* . We have used the -NI switch as we want to start our calculation from the converged charge density as obtained in 1st SCF (with PORT miniization method). Now my question is :: (1) Should we start from the scratch (i.e not using -NI switch) when we change the PORT to NEWT? (2) If it happen that initially some structure say case_1.struct, case_2.struct, case_3.struct are obtained through PORT method and then the calculation get stopped due to not getting the convergence of force,.then should we use -NI switch if we change PORT to NEWT? Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101103/01f5a410/attachment.htm
[Wien] error during DOS calculation
Dear wien2k users, We have written about this problem before. We are still facing the error. Any help in this regard will be very helpful for us. We have run one spin polarize calculation on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the following error message:: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.sohttp://10.2.1.15/lib/em64t/libiomp5.so: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (67): input statement requires too much data, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup Image PCRoutineLine Source lapw2c 005121ED Unknown Unknown Unknown lapw2c 00510CF5 Unknown Unknown Unknown lapw2c 004BCC89 Unknown Unknown Unknown lapw2c 0047970D Unknown Unknown Unknown lapw2c 00478F5A Unknown Unknown Unknown lapw2c 00494377 Unknown Unknown Unknown lapw2c 0049205A Unknown Unknown Unknown lapw2c 0046B112 read_vec_ 152 read_vec_tmp_.F lapw2c 0044A324 l2main_ 508 l2main_tmp_.F lapw2c 0045CF4E MAIN__543 lapw2_tmp_.F lapw2c 0040359C Unknown Unknown Unknown libc.so.6 003343E1EA4D Unknown Unknown Unknown lapw2c 00403499 Unknown Unknown Unknown 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w error: command /usr/local/Wien2K/lapw2c uplapw2.def failed Only in this calculation this error is appearing. We have also calculated FeMnVAl and in that case no errors appeared during DOS calculation. Any response in this regard will be very helpful for us. Thank you in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110605/5cf80784/attachment.htm
[Wien] error during DOS calculation
Dear Dr. Peter Blaha Sir, As you have told we have tried the part of the calculations: x lapw1 -c -up x lapw1 -c -dn .there is no error, then x lapw2 -c -qtl -up x lapw2 -c -qtl -dn ..again there is no error. Then we went to DOS calculationthere the 1st step is x lapw2 -c -qtl -up we have face no errors...but we have done the same thing for the spin down case x lapw2 -c -qtl -dn there was an error!!!.the error is as follows:: Commandline: x lapw2 -dn -qtl -c Program input is: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn Image PCRoutineLine Source lapw2c 005121ED Unknown Unknown Unknown lapw2c 00510CF5 Unknown Unknown Unknown lapw2c 004BCC89 Unknown Unknown Unknown lapw2c 0047970D Unknown Unknown Unknown lapw2c 00478F5A Unknown Unknown Unknown lapw2c 0049330A Unknown Unknown Unknown lapw2c 0046B1DF read_vec_ 153 read_vec_tmp_.F lapw2c 0044A324 l2main_ 508 l2main_tmp_.F lapw2c 0045CF4E MAIN__543 lapw2_tmp_.F lapw2c 0040359C Unknown Unknown Unknown libc.so.6 003343E1EA4D Unknown Unknown Unknown lapw2c 00403499 Unknown Unknown Unknown 9.000u 1.032s 0:03.35 299.4% 0+0k 0+11752io 0pf+0w error: command /usr/local/Wien2K/lapw2c dnlapw2.def failed Sir these we have obtained by following your advice. Looking forward to you. with best regards, Shamik Chakrabarti On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Did you try to repeat part of the calculations ? x lapw1 -up x lapw1 -dn x lapw2 -up -qtl x lapw2 -dn -qtl Am 05.06.2011 06:56, schrieb shamik chakrabarti: Dear wien2k users, We have written about this problem before. We are still facing the error. Any help in this regard will be very helpful for us. We have run one spin polarize calculation on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the following error message:: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so http://10.2.1.15/lib/em64t/libiomp5.so: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (67): input statement requires too much data, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup Image PCRoutineLineSource lapw2c 005121ED Unknown Unknown Unknown lapw2c 00510CF5 Unknown Unknown Unknown lapw2c 004BCC89 Unknown Unknown Unknown lapw2c 0047970D Unknown Unknown Unknown lapw2c 00478F5A Unknown Unknown Unknown lapw2c 00494377 Unknown Unknown Unknown lapw2c 0049205A Unknown Unknown Unknown lapw2c 0046B112 read_vec_ 152 read_vec_tmp_.F lapw2c 0044A324 l2main_ 508 l2main_tmp_.F lapw2c 0045CF4E MAIN__543 lapw2_tmp_.F lapw2c 0040359C Unknown Unknown Unknown libc.so.6 003343E1EA4D Unknown Unknown Unknown lapw2c 00403499 Unknown Unknown Unknown 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w error: command /usr/local/Wien2K/lapw2c uplapw2.def failed Only in this calculation this error is appearing. We have also calculated FeMnVAl and in that case no errors appeared during DOS calculation. Any response in this regard will be very helpful for us. Thank you 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna
[Wien] A question regarding a calculation for a 56 atoms unit cell
Dear Dr. Peter Blaha Sir, We are using a version with MSEC1 in case.inm Sir it was experimentally verified that it is an insulator (conductivity in the range of 10^ -7 in room temperature). Each iteration is taking 1hr. 50 mins and it has crossed already more than 60 iterations (considering time loss of around 10 hr due to power failure*but each time we have started from where it ends...we have used run anyway option)* * * Sir we have set OMP_NUM_THREAD = 8 and it using all the 8 processors as can also been seen from CPU_MONITOR Sir we will wait for another week and see what happens. We have data for experimental band gap and we can compare it with the theoretically obtained one. Sir thank you very much for your reply. with best regards, Shamik Chakrabarti On Mon, Jun 6, 2011 at 11:47 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Are you using a recent version with MSEC1 in case.inm or an older one ? As was mentioned several times gefore: changing the mixing parameter will most likely NOT help with the new methods. Using TEMP instead of TETRA may help convergence (but a too large value is dangerous). Do you have a metallic or insulating state (I understand it SHOULD be an insulator, but do you get it ?) How many iterations did you run ? Sometimes (but not very often) more than 40 are required .. Timing is strange. 56 atoms is not that big and it should not take a week ... (? 2-fold k-point parallelization ?; OMP_NUM_THREAD =2??? to utilize all 4 cores ??) I guess nobody can answer if your convergence is sufficient or not. It depends on the prupose of your calculation. You need to monitor other quantities like MMT or MMIxxx, FER, forces, :GAP, Am 05.06.2011 22:17, schrieb shamik chakrabarti: Dear wien2k users, We are running a SCF calculation for a *56 inequivalent atoms* unit cell. We have included spin polarization and self interaction correction (GGA+U) in this calculation. The calculation has been run for one week now without any errors. We are using a system having *Intel Xeon quad core processor and 8GB RAM*. We are using *14 K points* and a *mixing factor 0.1*. The energy and charge convergence were achieved up to *0.04*. Once energy convergence has also gone up to 0.008 but then again a bit diverges to come up to 0.04. Now my question is:: (1) Is it possible to achieve charge and energy convergence up to 0.0001 with this unit cell using the above mentioned system if we consider that all the interactions applied for this material is proper? (2) If it is achievable then can we estimate how much time it can take given the no. of inequivalent atoms, K points, mixing parameter and nature of the processor? (3) If we are not able to achieve that much of convergence (0.0001) even after a long time (say 2 weeks) then is it right to stop the calculation if we achieve a stability in convergence and say it is up to 0.01? (4) If we take the convergence up to 0.01 then how much reliable will be the further calculation of its properties (DOS) given the no. of K points is 14? (5) If we do not get the convergence say at least up to 0.01 is it right to increase the mixing parameter to say 0.15 or 0.20 given the system is a *localized magnetic system*? The system is an insulator and also contain Fe. Thats why we have also consider self interaction correction (GGA+U). Please forgive us for such a long email. We have to right it in this way as the calculation has already been taken a long time and are indicating to take longer time still. Any reply in this regard will be very helpful for us. Thanks in advance. with best 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 -- 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 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110606/2656c0c9/attachment.htm
[Wien] error during DOS calculation
Dear Dr. Peter Blaha Sir, Thank you for your reply. We will check the hard disk and also try to reinstall wien2k of the latest version. with best regards, Shamik Chakrabarti On Mon, Jun 6, 2011 at 11:35 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: No idea how this can happen (except that you run out of disk space or have a sevire problem with NFS or your harddisk). From the line number in read_vec.F I can see that you are not using the latest WIEN2k version. Maybe upgrading helps ? Am 05.06.2011 16:05, schrieb shamik chakrabarti: Dear Dr. Peter Blaha Sir, As you have told we have tried the part of the calculations: x lapw1 -c -up x lapw1 -c -dn .there is no error, then x lapw2 -c -qtl -up x lapw2 -c -qtl -dn ..again there is no error. Then we went to DOS calculationthere the 1st step is x lapw2 -c -qtl -up we have face no errors...but we have done the same thing for the spin down case x lapw2 -c -qtl -dn there was an error!!!.the error is as follows:: Commandline: x lapw2 -dn -qtl -c Program input is: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so http://10.2.1.017/lib/em64t/libiomp5.so: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn ImagePCRoutineLineSource lapw2c005121EDUnknownUnknownUnknown lapw2c00510CF5UnknownUnknownUnknown lapw2c004BCC89UnknownUnknownUnknown lapw2c0047970DUnknownUnknownUnknown lapw2c00478F5AUnknownUnknownUnknown lapw2c0049330AUnknownUnknownUnknown lapw2c0046B1DFread_vec_153read_vec_tmp_.F lapw2c0044A324l2main_508l2main_tmp_.F lapw2c0045CF4EMAIN__543lapw2_tmp_.F lapw2c0040359CUnknownUnknownUnknown libc.so.6003343E1EA4DUnknownUnknownUnknown lapw2c00403499UnknownUnknownUnknown 9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0w error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailed Sir these we have obtained by following your advice. Looking forward to you. with best regards, Shamik Chakrabarti On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: Did you try to repeat part of the calculations ? x lapw1 -up x lapw1 -dn x lapw2 -up -qtl x lapw2 -dn -qtl Am 05.06.2011 06:56, schrieb shamik chakrabarti: Dear wien2k users, We have written about this problem before. We are still facing the error. Any help in this regard will be very helpful for us. We have run one spin polarize calculation on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the following error message:: /usr/local/Wien2K/lapw2c: /opt/intel/mkl/ 10.2.1.017/lib/em64t/libiomp5.so http://10.2.1.017/lib/em64t/libiomp5.so http://10.2.1.15/lib/em64t/libiomp5.so: no version information available (required by /usr/local/Wien2K/lapw2c) forrtl: severe (67): input statement requires too much data, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup Image PCRoutineLine Source lapw2c 005121ED Unknown Unknown Unknown lapw2c 00510CF5 Unknown Unknown Unknown lapw2c 004BCC89 Unknown Unknown Unknown lapw2c 0047970D Unknown Unknown Unknown lapw2c 00478F5A Unknown Unknown Unknown lapw2c 00494377 Unknown Unknown Unknown lapw2c 0049205A Unknown Unknown Unknown lapw2c 0046B112 read_vec_ 152 read_vec_tmp_.F lapw2c 0044A324 l2main_ 508 l2main_tmp_.F lapw2c 0045CF4E MAIN__543 lapw2_tmp_.F lapw2c 0040359C Unknown Unknown Unknown libc.so.6 003343E1EA4D Unknown Unknown Unknown lapw2c 00403499 Unknown Unknown Unknown 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w error: command /usr/local/Wien2K/lapw2c uplapw2.def failed Only in this calculation this error is appearing. We have also calculated FeMnVAl and in that case no errors appeared during DOS calculation. Any response in this regard
[Wien] A question regarding a calculation for a 56 atoms unit cell
Sir, No...we have not checked running time with values of OMP_NUM_THREAD =1,2,4...*is it that we should set it to 4 as we are using quad core or we have to check for which value it will give us the highest speed?*.. with best regards, Shamik Chakrabarti On Mon, Jun 6, 2011 at 1:26 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Sir we have set OMP_NUM_THREAD = 8 and it using all the 8 processors as can also been seen from CPU_MONITOR OMP_NUM_THREAD = 8 does NOT give any speed up !! Did you check your running time with values of OMP_NUM_THREAD =1,2,4 and a k-parallelization ! -- 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 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110606/a073ac85/attachment.htm
[Wien] compilation aborted for lap_bp.f (code 1)
Dear wien2k users, We have tried to install wien2k in a 64 bit system using compiler 11.1.046. The OPTIONS used are given below: current:FOPT:-FR -mp1 -w -prec_div -pad -ip -O3 -axTW -traceback current:FPOPT:$(FOPT) current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/046/lib/intel64 -static-intel -Bstatic -lguide -lguide_stats -lsvml -Bdynamic -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -lguide -lpthread current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmkl_em64t All the programs were compiled properly except lapwso. 1 error appeared as follows: *compilation aborted for lap_bp.f (code 1)* *make: *** [lap_bp.o] Error 1* We are not able to proceed any further. Any response in this regard will be appreciated. Thanks in advance, with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110607/8b03a36a/attachment.htm
[Wien] Two questions regarding volume optimization
Dear wien2k users, Lattice param. optimization can be done by using different kind of scripts as implemented in wien2k. Now there is an option corresponding to orthorhombic lattice:: [6]VARY A, B and C (3D-case) (orthorhombic lattice) Now my question is for this option *while A, B and C are varied, is unit cell volume kept constant?* If the answer is yes then is there any option in wien2k *except that corresponding to constant A:B:C *for which both volume and lattice parameter variation can be obtained? Any response in this regard will be very helpful for us. Thanks in advance, best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110608/9975e1aa/attachment.htm
[Wien] problem during visualisation supercell structure
Madam, I think you probably has not changed the atomic number of the initial structure (pure) to the atomic number of the doped atom. Check .struct file again. 2011/6/13 Pooja Rana pooja_fizix at ymail.com Respected Prof. Blaha and dear Wien2k users, The structure of supercell has been generated successfully but their is problem to visualise the position of the doped atom using X-crysden. The dopent is not appeared in the structre and X- crysden windows shows the same structure as for pure compound. Please suggest how to resolve the problem and to get the dopent position. *Pooja Rana ** * ___ 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110613/90561c56/attachment.htm
[Wien] Charge Convergence is not achieved
Dear wien2k users, We have done volume optimization of a structure having space group no. 225 (Fm3m) and 3 inequivalent atoms per unit cell. We have taken the least energy lattice parameters for spin polarized SCF calculations. However, the last calculation (spin polarized SCF) has not been converging at all. We have set the convergence criteria of charge to 0.0001and it reached up to 0.006. After that its is fluctuating sinusoidally at this value (even at around 400th iteration). We have also tried using the fallowing steps, such as 1. increasing the RmaxKmax value from 7 to 9 2. changing mixer values ranging from 0.01 to 0.3 (using MSEC mixing scheme...wien2k 10) 3. increasing the K-points from 1000 to 5000 but unfortunately we haven't got the desired convergence yet. Therefore, it is very helpful for us to have a suggestion for this problem. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110706/17935ec3/attachment.htm
[Wien] how to find Stoner parameter using wien2k
Dear wien2k users, According to the Stoner band theory of magnetism, one can able to predict the magnetic ground state of the material as it is paramagnetic or ferromagnetic using product of the non magnetic density of states around the Fermi level (N(E)) and the Stoner parameter (I). As given in some of the literature, the Stoner parameter can be described as the exchange integral and it could be found using LSDA and LMTO methods. see the fallowing literature... 1. http://prb.aps.org/pdf/PRB/v16/i1/p255_1 2. http://jap.aip.org/resource/1/japiau/v89/i11/p6889_s1 We are doing our calculations in Wein2K package using the GGA approximation and we want to know how the stoner parameter could be found according to the my calculations. As non magnetic calculations gives the total density of states at around the Fermi level, it is very helpful for us to predict the material is magnetic or not using the Stoner parameter. therefore, please suggest us how to find the Stoner parameter using wein2k package. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110707/ecde5d8a/attachment.htm
[Wien] compile time error during installation of wien2k 11 with the latest compilers
Dear Wien2k users, We are trying to install wien2k 11 in a Compaq Laptop having core2duo processor by using the latest compilers (ifort+mkl). The used OPTION is given below: FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback LDFLAGS:-L/home/avijitghosh/intel/composerxe-2011.4.191/mkl/lib/ia32 -pthread DPARALLEL:'-DParallel' R_LIBS:-lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -openmp -lpthread using these OPTIONS when we compile all the programs the following errors appeared: Compile time errors (if any) were: SRC_lapw0/compile.msg:W2kinit.F(28): error #5102: Cannot open include file ' mkl_vml.fi' SRC_lapw0/compile.msg:make[1]: *** [W2kinit.o] Error 1 SRC_lapw0/compile.msg:make: *** [seq] Error 2 We are not able to figure out why these errors appear as *mkl_vml.fi is in the include directory of mkl. *Another thing may be worthy to mention here that although we are using core2duo processor, during installation of ifort , the compiler choose the ia32 environment by itself. Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110707/94733752/attachment.htm
[Wien] Charge Convergence is not achieved
Dear Peter Blaha Sir, Indeed by increasing number of K points we got the convergence. Sir I have now some basic queries on this topic. You have said that sometimes you cannot reach (easily) arbitrary convergence why in some cases we can not reach convergence up to our desired limit?...is it the limitation of DFT?or it means that the feasibility of the solution is only up to the achieved convergence? Thanking you, with best regards, On Wed, Jul 6, 2011 at 6:13 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: For just 3 atoms/cell (and metallid ??) 1000 or 5000 k are still not much. Better k-mesh should improve convergence. And sometimes you cannot reach (easily) arbitrary convergence. What about E-tot, ... ? Am 06.07.2011 07:48, schrieb Shamik Chakrabarti: Dear wien2k users, We have done volume optimization of a structure having space group no. 225 (Fm3m) and 3 inequivalent atoms per unit cell. We have taken the least energy lattice parameters for spin polarized SCF calculations. However, the last calculation (spin polarized SCF) has not been converging at all. We have set the convergence criteria of charge to 0.0001and it reached up to 0.006. After that its is fluctuating sinusoidally at this value (even at around 400th iteration). We have also tried using the fallowing steps, such as 1. increasing the RmaxKmax value from 7 to 9 2. changing mixer values ranging from 0.01 to 0.3 (using MSEC mixing scheme...wien2k 10) 3. increasing the K-points from 1000 to 5000 but unfortunately we haven't got the desired convergence yet. Therefore, it is very helpful for us to have a suggestion for this problem. -- 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 Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110707/e69d3bee/attachment.htm
[Wien] compile time error during installation of wien2k 11 with the latest compilers
Dear Peter Blaha Sir, Yes we have installed 32 bit linux version on that laptop. do you have the recommended source compilervars.sh ... line in your .bashrc ?? No Sir, we do not have such line in .bashrc.this file only contains the lines added by Xcrysden during its installation and also the lines: # Source global definitions if [ -f /etc/bashrc ]; then . /etc/bashrc fi #User specific aliases and functions with best regards, On Thu, Jul 7, 2011 at 3:38 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Probably because you installed a 32-bit Linux version on that laptop ??? and do you have the recommended source compilervars.sh ... line in your .bashrc ?? Am 07.07.2011 11:56, schrieb shamik chakrabarti: Dear Wien2k users, We are trying to install wien2k 11 in a Compaq Laptop having core2duo processor by using the latest compilers (ifort+mkl). The used OPTION is given below: FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback LDFLAGS:-L/home/avijitghosh/**intel/composerxe-2011.4.191/**mkl/lib/ia32 -pthread DPARALLEL:'-DParallel' R_LIBS:-lmkl_lapack95 -lmkl_intel -lmkl_intel_thread -lmkl_core -openmp -lpthread using these OPTIONS when we compile all the programs the following errors appeared: Compile time errors (if any) were: SRC_lapw0/compile.msg:W2kinit.**F(28): error #5102: Cannot open include file 'mkl_vml.fi http://mkl_vml.fi' SRC_lapw0/compile.msg:make[1]: *** [W2kinit.o] Error 1 SRC_lapw0/compile.msg:make: *** [seq] Error 2 We are not able to figure out why these errors appear as *mkl_vml.fi http://mkl_vml.fi is in the include directory of mkl. *Another thing may be worthy to mention here that although we are using core2duo processor, during installation of ifort , the compiler choose the ia32 environment by itself. Any response in this regard will be very helpful for us. 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 Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110707/95ff7166/attachment.htm
[Wien] Charge Convergence is not achieved
Dear Laurence Marks Sir, Thank you very much for your reply.yes the question may not have a very good answerif in any calculation we are not getting the desired convergence, it may happen that: (1) Our chosen functional is not appropriate for the system (2) The system (say while trying to predict a new material!) may not be feasible at all.. Probably all we can say that if we are able to achieve desired convergence (say 0.0001) we can say that we have used the appropriate functional for the system and the system is (may be) feasible (at least theoretically!! ). Sir please correct me if I am wrong in my concept. with best regards, On Thu, Jul 7, 2011 at 6:12 PM, Laurence Marks L-marks at northwestern.eduwrote: 2011/7/7 Shamik Chakrabarti shamikiitkgp at gmail.com: Dear Peter Blaha Sir, Indeed by increasing number of K points we got the convergence. Sir I have now some basic queries on this topic. You have said that sometimes you cannot reach (easily) arbitrary convergence why in some cases we can not reach convergence up to our desired limit?...is it the limitation of DFT?or it means that the feasibility of the solution is only up to the achieved convergence? This is in fact a deep, and very good question, at least in my opinion. Unfortunately that does not mean that there is a good answer to it! With the perfect functional convergence should (I believe, others may disagree) always be good. With a very imperfect functional it is quite possible that a DFT calculation will not converge, i.e. it is unfeasible. Empirically many (but not all) metals do not converge well with small numbers of k-points, but some others do. WhyI do not understand as I cannot write down a mathematical analysis to explain this and do not believe that there is a formal analysis in the literature, it is just empirical knowledge (folklore). -- 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/ 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 -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110707/ed69a138/attachment.htm
[Wien] Charge Convergence is not achieved
Dear Dr. Peter Blaha Sir, Thank you very much for all your responses. I have to think over all the discussions calmly and it should definitely help us to understand the basics of this convergence problem. Thank you very much Sir. with best regards, On Thu, Jul 7, 2011 at 6:58 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: The problem of functional could for instance happen for 4f-compounds. In LDA/GGA all 4f bands will be around EF (which is physically wrong) and convergence is naturally very different (14 extremely FLAT bands/atom !!). Using open core or LDA+U or Hybrid-DFT you remove the failure of GGA and immediately also convergence should improve (since you have only a FEW WIDE s,d-bands at EF). Am 07.07.2011 15:05, schrieb shamik chakrabarti: Dear Laurence Marks Sir, Thank you very much for your reply.yes the question may not have a very good answerif in any calculation we are not getting the desired convergence, it may happen that: (1) Our chosen functional is not appropriate for the system (2) The system (say while trying to predict a new material!) may not be feasible at all.. Probably all we can say that if we are able to achieve desired convergence (say 0.0001) we can say that we have used the appropriate functional for the system and the system is (may be) feasible (at least theoretically!! ). Sir please correct me if I am wrong in my concept. with best regards, On Thu, Jul 7, 2011 at 6:12 PM, Laurence Marks L-marks at northwestern.edumailto: L-marks at northwestern.**edu L-marks at northwestern.edu wrote: 2011/7/7 Shamik Chakrabarti shamikiitkgp at gmail.com mailto: shamikiitkgp at gmail.com**: Dear Peter Blaha Sir, Indeed by increasing number of K points we got the convergence. Sir I have now some basic queries on this topic. You have said that sometimes you cannot reach (easily) arbitrary convergence why in some cases we can not reach convergence up to our desired limit?...is it the limitation of DFT?or it means that the feasibility of the solution is only up to the achieved convergence? This is in fact a deep, and very good question, at least in my opinion. Unfortunately that does not mean that there is a good answer to it! With the perfect functional convergence should (I believe, others may disagree) always be good. With a very imperfect functional it is quite possible that a DFT calculation will not converge, i.e. it is unfeasible. Empirically many (but not all) metals do not converge well with small numbers of k-points, but some others do. WhyI do not understand as I cannot write down a mathematical analysis to explain this and do not believe that there is a formal analysis in the literature, it is just empirical knowledge (folklore). -- 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 http://www.numis.**northwestern.eduhttp://www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ http://www.numis.**northwestern.edu/http://www.numis.northwestern.edu/ 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 Wien at zeus.theochem.tuwien.ac.atmailto: Wien at zeus.theochem.**tuwien.ac.at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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 Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http
[Wien] Stoner Parameter from calculation done by wien2k
Dear wien2k users, Whether a system favors magnetism or not, can be decided by comparing the total energy of the unit cell for nonmagnetic and spin polarize calculation. But if we do a nonmagnetic calculation of a system which actually favors magnetism and then see the DOS at Fermi energy for that system then also from stoner criteria we can conclude whether the system favors magnetism or not. Our problem is not to find whether a system will favor magnetism or not rather we want to extract Stoner Parameter (I) from our calculation. It will be helpful for us for different reasons. Now our query is Is it possible to find Stoner Parameter from calculation done by wien2k?If yes then how? Any response in this regard will be very helpful for us. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110708/fc608dc6/attachment.htm
[Wien] Stoner Parameter from calculation done by wien2k
Dear Dr. Gerhard Fecher Sir, Thank you for your reply. On Sat, Jul 9, 2011 at 11:35 AM, Gerhard Fecher fecher at uni-mainz.de wrote: Depends what you mean with find? (1) No:You will not find the Stoner parameter in one of the output files. (2) YES: You may write some own subroutine to calculate the Stoner parameter from a Wien calculation. Some methods to calculate it are given in the textbook: J. K?bler, Theory of itinerant electron magnetism, Oxford Science Publications (should be available as paperback). 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;shamik chakrabarti [shamikphy at gmail.com] Gesendet: Freitag, 8. Juli 2011 17:08 Bis: A Mailing list for WIEN2k users Betreff: [Wien] Stoner Parameter from calculation done by wien2k Dear wien2k users, Whether a system favors magnetism or not, can be decided by comparing the total energy of the unit cell for nonmagnetic and spin polarize calculation. But if we do a nonmagnetic calculation of a system which actually favors magnetism and then see the DOS at Fermi energy for that system then also from stoner criteria we can conclude whether the system favors magnetism or not. Our problem is not to find whether a system will favor magnetism or not rather we want to extract Stoner Parameter (I) from our calculation. It will be helpful for us for different reasons. Now our query is Is it possible to find Stoner Parameter from calculation done by wien2k?If yes then how? Any response in this regard will be very helpful for us. 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 -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110709/44ace0a0/attachment.htm
[Wien] error showing : libmkl_intel_lp64.so: cannot open shared object file
Dear Wien2k users, I was running a calculation for a 56 atom unit cell. It has run for 130 iterations so far, but after that due to power failure the system got shut down. When we want to start the calculation from where it ends, we have chosen the run anyway option. But then it stopped showing the following error: /home/shamik81/WIEN2k/lapw0: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory stop error Although the shared libraries are at its proper place (in intel64/lib/mkl) it is showing the above error. As wien2k has been compiled properly and has already run for 130 iterations without any trouble what is the cause for such an error? We are using composerxe-2011.4.191 compiler and wien2k 11 for our calculation We are not able to figure out the reason of such an error and can not move any further. Any response in this regard will be highly appreciated. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110711/1fef0013/attachment.htm
[Wien] Ferrimagnetic calculation
Dear Wien2k users, We want to do a calculation on [A][B]O4 type ferrimagnetic material where [A] [B] are two sublattices having opposite spin orientations. Now my question is: Whether we can do this calculation by modifying case.inst file accordingly (making [A] and [B] spin opposite) and choosing *ferromagnetic calculation*? OR We have to go for *antiferromagnetic calculation* and then we should modify the case.inst file accordingly? Any response in this regard will be very helpful for us. with besr regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110719/090679b8/attachment.htm
[Wien] Ferrimagnetic calculation
Dear Stefan Cottenier Sir, Thank you very much for your reply. We got our answer. with best regards, On Tue, Jul 19, 2011 at 6:46 PM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: We want to do a calculation on [A][B]O4 type ferrimagnetic material where [A] [B] are two sublattices having opposite spin orientations. Now my question is: Whether we can do this calculation by modifying case.inst file accordingly (making [A] and [B] spin opposite) and choosing *ferromagnetic calculation*? OR We have to go for *antiferromagnetic calculation* and then we should modify the case.inst file accordingly? An antiferromagnetic calculation (runafm_lapw) is only possible when you have moments that are exactly opposite. For a ferrimagnetic case you need to put the proper moments in case.inst, and do a normal spin-polarized calculation (runsp_lapw). Stefaan __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110719/6b126687/attachment.htm
[Wien] Supercell calculation is not converging
Dear wien2k users, I have performed a 56 atom / unit cell calculation for a ferrimagnetic material. It was well converged both in energy and charge by 60 iterations. 14 K points were used for this calculation. Then I have generated a 2x1x1 supercell having 112 atoms / supercell. This was done to achieve better experimental model as obtained through Rietveld analysis.
[Wien] Supercell calculation is not converging
Dear Laurence Marks Sir, Yes this is an oxide and it is an insulator and probably I have made it a metal by creating *cationic vacancies*. Sir I will let you know the detail after checking it from case.output2. But Sir, please forgive my curiosity, I could not wait to ask you and also going a bit away from wien2k questions: 1) Sir the goodness of fit (GOF) obtained from Rietveld analysis done through XPERT Highscore plus : 1.0038 and except this data we do not have any other proof to show that it really have cationic vacancies. Then Sir according to you we can not trust this data (considering GOF) only to consider cationic vacancies? With best regards, On Mon, Sep 5, 2011 at 9:31 PM, Laurence Marks L-marks at northwestern.eduwrote: Follow the science, not the DFT. 1) Unless you have a large grain size and synchotron data I really wonder about the logic of removing 1 atom in a 2x1x1 supercell. Particularly if this is an oxide, have you made it a metal whereas it should be an insulator? Does the fit pass significance tests etc? Do you have other data that implies vacancies? 2) In terms of the DFT, I expect that you have made it a metal which is harder to converge than an insulator. Check in case.output2 in both cases (a quick, pseudo DOOS). If it really does have vacancies, you might need more than 7 kpts, and I suggest using TEMPS. 2011/9/5 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, I have performed a 56 atom / unit cell calculation for a ferrimagnetic material. It was well converged both in energy and charge by 60 iterations. 14 K points were used for this calculation. Then I have generated a 2x1x1 supercell having 112 atoms / supercell. This was done to achieve better experimental model as obtained through Rietveld analysis. From Rietveld analysis it was also seen that for 112 atoms we can consider a cation (Fe) vacancy and we have generated it by deleting one Fe atom from the supercell. Final structure, hence, contains 111 atoms and all other occupancies at different lattice sites are well matched with Rietveld analysis of experimental XRD. I am using 2 k points for this 111 atom supercell. But even after 60 iterations the convergence achieved are as follows: cc: 0.234...cc was set to 0.001 ec: 0.063...ec was set to 0.0001 Sir, my question are: 1) As the supercell is merely an extension of the 56 atoms unit cell with more accurate values of atomic occupancies as in the experimental structure, why it should at all taking so much time to converge? 2) We have created one defect by creating a Fe vacancy...is it that the structures having defect take more time to converge?...but as far as our analysis until now..the structure should have one Fe vacancy per 112 atoms... 3) As we have obtained converged solutions for 56 atom cell by using 14 k points..is it that we should use 7K points for 111 atom supercell calculation?..is 2 K points are actually small in order to achieve convergence of this structure? Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow 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 -- 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 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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110905/cc07eeec/attachment.htm
[Wien] Supercell calculation is not converging
Dear Laurence Marks Sir, Thank you very much for your response. I have understood what you want to say. with best regards, 2011/9/5 Laurence Marks L-marks at northwestern.edu Check the confidence levl, e.g. t-test (i am not an expert with this package). Xrd Reitfeld is as susceptible to GIGO as DFT. On Sep 5, 2011 11:58 AM, shamik chakrabarti shamikphy at gmail.com wrote: Dear Laurence Marks Sir, Yes this is an oxide and it is an insulator and probably I have made it a metal by creating *cationic vacancies*. Sir I will let you know the detail after checking it from case.output2. But Sir, please forgive my curiosity, I could not wait to ask you and also going a bit away from wien2k questions: 1) Sir the goodness of fit (GOF) obtained from Rietveld analysis done through XPERT Highscore plus : 1.0038 and except this data we do not have any other proof to show that it really have cationic vacancies. Then Sir according to you we can not trust this data (considering GOF) only to consider cationic vacancies? With best regards, On Mon, Sep 5, 2011 at 9:31 PM, Laurence Marks L-marks at northwestern.edu wrote: Follow the science, not the DFT. 1) Unless you have a large grain size and synchotron data I really wonder about the logic of removing 1 atom in a 2x1x1 supercell. Particularly if this is an oxide, have you made it a metal whereas it should be an insulator? Does the fit pass significance tests etc? Do you have other data that implies vacancies? 2) In terms of the DFT, I expect that you have made it a metal which is harder to converge than an insulator. Check in case.output2 in both cases (a quick, pseudo DOOS). If it really does have vacancies, you might need more than 7 kpts, and I suggest using TEMPS. 2011/9/5 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, I have performed a 56 atom / unit cell calculation for a ferrimagnetic material. It was well converged both in energy and charge by 60 iterations. 14 K points were used for this calculation. Then I have generated a 2x1x1 supercell having 112 atoms / supercell. This was done to achieve better experimental model as obtained through Rietveld analysis. From Rietveld analysis it was also seen that for 112 atoms we can consider a cation (Fe) vacancy and we have generated it by deleting one Fe atom from the supercell. Final structure, hence, contains 111 atoms and all other occupancies at different lattice sites are well matched with Rietveld analysis of experimental XRD. I am using 2 k points for this 111 atom supercell. But even after 60 iterations the convergence achieved are as follows: cc: 0.234... cc was set to 0.001 ec: 0.063... ec was set to 0.0001 Sir, my question are: 1) As the supercell is merely an extension of the 56 atoms unit cell with more accurate values of atomic occupancies as in the experimental structure, why it should at all taking so much time to converge? 2) We have created one defect by creating a Fe vacancy...is it that the structures having defect take more time to converge?...but as far as our analysis until now..the structure should have one Fe vacancy per 112 atoms... 3) As we have obtained converged solutions for 56 atom cell by using 14 k points..is it that we should use 7K points for 111 atom supercell calculation?..is 2 K points are actually small in order to achieve convergence of this structure? Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow 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 -- 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 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 -- Shamik Chakrabarti Senior Research Fellow 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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology
[Wien] A question regarding GGA+U method
Dear wien2k users, If we use exchange correlation potential GGA and modify case.inorb in such a way that nmod=1 and nsic=1 (SIC method, Anisimov et al) then what we are using: *GGA+U or self interaction corrected GGA?...or they are actually different terminology of the same thing?* I am asking this question because in a paper (PRB, vol. 74, 174431(2006)), the authors told that they have used GGA+U once and then SIC-GGAso whether they are different?..if they are different then what is the difference?...can you please suggest some reference... Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/7c29425c/attachment.htm
[Wien] A question regarding GGA+U method
Sir, Thank you very much for your quick response and suggestion. with best regards, On Fri, Oct 14, 2011 at 12:48 PM, tran at theochem.tuwien.ac.at wrote: There are several versions (at least six) of the LDA/GGA+U method and one of them is SIC, which is also called fully localized limit (FLL) or atomic limit in the literature. The SIC method used in Szotek et al. [PRB 74, 174431 (2006)] is not a LDA/GGA+U method. This is the method of Perdew and Zunger [PRB 23, 5048 (1981)], where all electrons (and not only d-electrons) have their self-interaction error corrected. This paper gives a very good summary of the different versions of LDA/GGA+U: http://prb.aps.org/abstract/PRB/v79/i3/e035103 On Fri, 14 Oct 2011, shamik chakrabarti wrote: Dear wien2k users, If we use exchange correlation potential GGA and modify case.inorb in such a way that nmod=1 and nsic=1 (SIC method, Anisimov et al) then what we are using: *GGA+U or self interaction corrected GGA?...or they are actually different terminology of the same thing?* I am asking this question because in a paper (PRB, vol. 74, 174431(2006)), the authors told that they have used GGA+U once and then SIC-GGAso whether they are different?..if they are different then what is the difference?...can you please suggest some reference... Any response will be very helpful for us. Thanks in advance. with best regards, -- Shamik Chakrabarti Senior Research Fellow 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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/fa683826/attachment.htm
[Wien] Need advice for modeling the band gap in a charge transfer insulator
Dear wien2k users, We all know that LSDA (or GGA)+U can be used successfully for a Mott-Hubbard insulator. Anisimov et al. [PRL 99, 156404 (2007)] have described that for a charge transfer insulator we need to use LDA+DMFT for modelling their band structure properly. Now my question is : (1) Is their any option in wien2k by which we can use LDA+DMFT? (2) In our calculation after applying GGA+U (U for d orbital of TM) we saw that although there are a band gap between spin up spin dn d DOS of transition metal, there are ligand (O p) DOS at Fermi Energy which is making our material metallic while experimentally it is an insulator [conductivity ~ 10^(-7)]. Here should we apply some value of U (say 0.15 Ry) for O p orbital also? (3) Any other advice regarding to this problem will be highly appreciated. Thanks in advance. yours faithfully, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111025/4cdfc7be/attachment.htm
[Wien] Need advice for modeling the band gap in a charge transfer insulator
Dear David, Thank you very much for your response and useful information. Best regards, 2011/10/25 David Tompsett dat36 at cam.ac.uk Hi Shamik, DFT+U can sometimes give a reasonable description of materials with some charge transfer (possibly also some Mott) insulating character eg. NiO. But it seems that in your case itinerant states are important to the band gap and in that case using Hybrid functionals that include exchange between all states (including itinerant ones) often helps eg. MnO. I think a full hybrid functional set will come out in an upcoming version of Wien2k? Some references: Tran et al. PHYSICAL REVIEW B 83, 235118 (2011) Best, David. 2011/10/25 shamik chakrabarti shamikphy at gmail.com Dear wien2k users, We all know that LSDA (or GGA)+U can be used successfully for a Mott-Hubbard insulator. Anisimov et al. [PRL 99, 156404 (2007)] have described that for a charge transfer insulator we need to use LDA+DMFT for modelling their band structure properly. Now my question is : (1) Is their any option in wien2k by which we can use LDA+DMFT? (2) In our calculation after applying GGA+U (U for d orbital of TM) we saw that although there are a band gap between spin up spin dn d DOS of transition metal, there are ligand (O p) DOS at Fermi Energy which is making our material metallic while experimentally it is an insulator [conductivity ~ 10^(-7)]. Here should we apply some value of U (say 0.15 Ry) for O p orbital also? (3) Any other advice regarding to this problem will be highly appreciated. Thanks in advance. yours faithfully, -- Shamik Chakrabarti Senior Research Fellow 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 Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111025/098d91d1/attachment.htm
[Wien] Fwd: Need advice for modeling the band gap in a charge transfer insulator
Dear wien2k users, In this regard if we receive some more comments and information over my question on charge transfer insulator, that will be very helpful for us. -- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Tue, Oct 25, 2011 at 7:04 PM Subject: Re: [Wien] Need advice for modeling the band gap in a charge transfer insulator To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear David, Thank you very much for your response and useful information. Best regards, 2011/10/25 David Tompsett dat36 at cam.ac.uk Hi Shamik, DFT+U can sometimes give a reasonable description of materials with some charge transfer (possibly also some Mott) insulating character eg. NiO. But it seems that in your case itinerant states are important to the band gap and in that case using Hybrid functionals that include exchange between all states (including itinerant ones) often helps eg. MnO. I think a full hybrid functional set will come out in an upcoming version of Wien2k? Some references: Tran et al. PHYSICAL REVIEW B 83, 235118 (2011) Best, David. 2011/10/25 shamik chakrabarti shamikphy at gmail.com Dear wien2k users, We all know that LSDA (or GGA)+U can be used successfully for a Mott-Hubbard insulator. Anisimov et al. [PRL 99, 156404 (2007)] have described that for a charge transfer insulator we need to use LDA+DMFT for modelling their band structure properly. Now my question is : (1) Is their any option in wien2k by which we can use LDA+DMFT? (2) In our calculation after applying GGA+U (U for d orbital of TM) we saw that although there are a band gap between spin up spin dn d DOS of transition metal, there are ligand (O p) DOS at Fermi Energy which is making our material metallic while experimentally it is an insulator [conductivity ~ 10^(-7)]. Here should we apply some value of U (say 0.15 Ry) for O p orbital also? (3) Any other advice regarding to this problem will be highly appreciated. Thanks in advance. yours faithfully, -- Shamik Chakrabarti Senior Research Fellow 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 Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111025/aa94d8bb/attachment.htm
[Wien] Need advice for modeling the band gap in a charge transfer insulator
Dear Prof. Peter Blaha Sir, The material is ferrimagnetic and we have include that magnetic ordering by properly editing case.inst file. Yes we have not tried mbj potential and that may be an alternative. Our calculation is going on a system having 56 atoms/supercell and it generally take around 80 iterations to converge for GGA+U (ferrimagnetic) calculation. In this regard do you think that mbj potential can be a better alternative for our ferrimagnetic insulating system? Looking forward to your response. with best regards, On Tue, Oct 25, 2011 at 7:09 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Are you sure, your LDA+U calculations are done correctly ? You have to make spin polarized calculations with the correct magnetic order. Often a FM state is metallic, while the proper AFM state is insulating. The full hybrid-DFT method will be available in the next release. However, this is an expensive method and you cannot apply it to large systems. At least you will need a powerful cluster with many nodes ... PS: Have you done mBJ calculations ? In our experience this is at least as accurate as hybrid DFT at a fraction of cpu-time when you need only the bands/DOS. It also works well for correlated electrons and in addition it does not have a parameter (like the alpha in hybrid-DFT or the U in LDA+U). Am 25.10.2011 12:14, schrieb David Tompsett: Hi Shamik, DFT+U can sometimes give a reasonable description of materials with some charge transfer (possibly also some Mott) insulating character eg. NiO. But it seems that in your case itinerant states are important to the band gap and in that case using Hybrid functionals that include exchange between all states (including itinerant ones) often helps eg. MnO. I think a full hybrid functional set will come out in an upcoming version of Wien2k? Some references: Tran et al. PHYSICAL REVIEW B83,235118 (2011) Best, David. 2011/10/25 shamik chakrabarti shamikphy at gmail.com mailto: shamikphy at gmail.com Dear wien2k users, We all know that LSDA (or GGA)+U can be used successfully for a Mott-Hubbard insulator. Anisimov et al. [PRL 99, 156404 (2007)] have described that for a charge transfer insulator we need to use LDA+DMFT for modelling their band structure properly. Now my question is : (1) Is their any option in wien2k by which we can use LDA+DMFT? (2) In our calculation after applying GGA+U (U for d orbital of TM) we saw that although there are a band gap between spin up spin dn d DOS of transition metal, there are ligand (O p) DOS at Fermi Energy which is making our material metallic while experimentally it is an insulator [conductivity ~ 10^(-7)]. Here should we apply some value of U (say 0.15 Ry) for O p orbital also? (3) Any other advice regarding to this problem will be highly appreciated. Thanks in advance. yours faithfully, -- Shamik Chakrabarti Senior Research Fellow 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 Wien at zeus.theochem.tuwien.ac.atmailto: Wien at zeus.theochem.**tuwien.ac.at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111026/33cf262c/attachment.htm
[Wien] Need advice for modeling the band gap in a charge transfer insulator
Dear Prof. Peter Blaha Sir, Thank you very much for your response. We are going to use it then for our next run. best regards, On Wed, Oct 26, 2011 at 12:18 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: The material is ferrimagnetic and we have include that magnetic ordering by properly editing case.inst file. Yes we have not tried mbj potential and that may be an alternative. Our calculation is going on a system having 56 atoms/supercell and it generally take around 80 iterations to converge for GGA+U (ferrimagnetic) calculation. In this regard do you think that mbj potential can be a better alternative for our ferrimagnetic insulating system? Yes. -- --**--- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at --**--- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111026/5e183027/attachment.htm
[Wien] not getting convergence with MBJ potential
Dear wien2k users, I am trying to simulate electronic structure of a charge transfer insulator. Our system consists of a unit cell having 56 atoms and we are using 14 k-points. As GGA+U method was failed to reproduce the proper band gap (in fact much less than the experimentally obtained one) we have opted for MBJ potential. *Initially the mixing parameter was set to 0.2 and we got Ghost band error after few iterations. Hence we reduce the mixing parameter to 0.15.* Until now still it has shown no error except some extra message in case.dayfile. I am giving those messages below. So far e.c. c.c were achieved up to 2.239... 5.4599 respectively and already 36 iterations are over. My questions are: (1) Is it ok to set up a mixing parameter of 0.15 that is with it, is it possible to reach convergence? (2) As plain GGA takes around 80 iterations to converge, is it that MBJ potential will take much higher than that as we know it is always hard to get convergence with this method? (3) what are the meanings of the given messages below: lapw2 -c -up -vresp (17:12:13)lapw1 -c -dn (16:19:33) 10848.369u 98.026s 52:39.78 346.4% 0+0k 0+1099920io 0pf+0w lapw1 -c -up (15:26:49) 10864.462u 99.082s 52:44.39 346.4% 0+0k 0+1100232io 0pf+0w 460.324u 151.313s 6:52.62 148.2% 0+0k 0+732368io 0pf+0w -5.956509016536202E-002 3.325214690385789E-002 -9.166205529297161E-002 tauwrong= int:rho,tauw,grho,g2rho 2.146196813781874E-002 1.287982148952303E-002 -4.564940741427861E-002 3.061850458947012E-002 -5.357427363703868E-002 tauwrong= int:rho,tauw,grho,g2rho 1.778719641126464E-002 1.317651193616000E-002 *what is tauwrong?* -4.561631481999567E-002 3.051935798833875E-002 -5.372842413400847E-002 tauwrong= int:rho,tauw,grho,g2rho 1.783702549056333E-002 1.305474408433668E-002 -2.872847342414767E-002 2.625149916992486E-002 -2.271097056901070E-002 tauwrong= int:rho,tauw,grho,g2rho 1.456340274765583E-002 1.183001700580401E-002 -2.843529510619935E-002 2.60760246414E-002 -2.279192386903682E-002 tauwrong= int:rho,tauw,grho,g2rho 1.462794826548238E-002 1.162089194449066E-002 -1.211083415464120E-002 .. .. lapw0 (15:19:56) sphere:rho,tauw,grho,g2rho 7.4687572237 180.956718336004 lapw0 -grr (15:15:10) 315.375u 93.253s 4:45.73 143.0% 0+0k 0+ Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111211/922c2886/attachment.htm
[Wien] Fwd: not getting convergence with MBJ potential
Dear wien2k users, Any response of my previous mail will be very helpful for us. Eagerly waiting for your comments. with regards, -- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com Date: Sun, Dec 11, 2011 at 5:42 PM Subject: not getting convergence with MBJ potential To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear wien2k users, I am trying to simulate electronic structure of a charge transfer insulator. Our system consists of a unit cell having 56 atoms and we are using 14 k-points. As GGA+U method was failed to reproduce the proper band gap (in fact much less than the experimentally obtained one) we have opted for MBJ potential. *Initially the mixing parameter was set to 0.2 and we got Ghost band error after few iterations. Hence we reduce the mixing parameter to 0.15.* Until now still it has shown no error except some extra message in case.dayfile. I am giving those messages below. So far e.c. c.c were achieved up to 2.239... 5.4599 respectively and already 36 iterations are over. My questions are: (1) Is it ok to set up a mixing parameter of 0.15 that is with it, is it possible to reach convergence? (2) As plain GGA takes around 80 iterations to converge, is it that MBJ potential will take much higher than that as we know it is always hard to get convergence with this method? (3) what are the meanings of the given messages below: lapw2 -c -up -vresp (17:12:13)lapw1 -c -dn (16:19:33) 10848.369u 98.026s 52:39.78 346.4% 0+0k 0+1099920io 0pf+0w lapw1 -c -up (15:26:49) 10864.462u 99.082s 52:44.39 346.4% 0+0k 0+1100232io 0pf+0w 460.324u 151.313s 6:52.62 148.2% 0+0k 0+732368io 0pf+0w -5.956509016536202E-002 3.325214690385789E-002 -9.166205529297161E-002 tauwrong= int:rho,tauw,grho,g2rho 2.146196813781874E-002 1.287982148952303E-002 -4.564940741427861E-002 3.061850458947012E-002 -5.357427363703868E-002 tauwrong= int:rho,tauw,grho,g2rho 1.778719641126464E-002 1.317651193616000E-002 *what is tauwrong?* -4.561631481999567E-002 3.051935798833875E-002 -5.372842413400847E-002 tauwrong= int:rho,tauw,grho,g2rho 1.783702549056333E-002 1.305474408433668E-002 -2.872847342414767E-002 2.625149916992486E-002 -2.271097056901070E-002 tauwrong= int:rho,tauw,grho,g2rho 1.456340274765583E-002 1.183001700580401E-002 -2.843529510619935E-002 2.60760246414E-002 -2.279192386903682E-002 tauwrong= int:rho,tauw,grho,g2rho 1.462794826548238E-002 1.162089194449066E-002 -1.211083415464120E-002 .. .. lapw0 (15:19:56) sphere:rho,tauw,grho,g2rho 7.4687572237 180.956718336004 lapw0 -grr (15:15:10) 315.375u 93.253s 4:45.73 143.0% 0+0k 0+ Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111212/4b59b578/attachment.htm
[Wien] Fwd: not getting convergence with MBJ potential
Dear Dr. Laurence Marks Sir, I am giving the answers all of your queries below, a) If R-factor means reliability factor then we have achieved a parameter called goodness of fit whose value was 1.0038. But this material was prepared previously by researchers and they have also got the same structure. Although the structure is based only on the Rietveld fitting of experimental XRD pattern. There was no rigorous TEM analysis on this structure so far. b) We have done UV-visible band gap measurement on this material and it is 3.26 eV. But as you have said properly it is indeed coming as metal after getting converged in 80 iterations. But we have noticed that there are presence of O p orbital between upper and lower Hubbard band of transition metal atom and hence GGA+U will not improve the situation. c) At the moment we are a bit handicapped for doing Geometrical (both lattice parameter and atomic coordinates) optimization of 56 atoms unit cell structure as we do not have the facility of cluster. Hence as a first approximation we are first trying to reach as near as possible to the accurate electronic structure. We are soon going to get the facility and then we can use geometrical optimization. And hence we really do have large forces on the structure. d) We have used a greed of 0.2 and 0.15 both for PRATT mixing and we have not used MSR1 mixing for mbj potential yet. Sir, as far as the above discussion is concerned we might have our structure wrong (need more accurate TEM analysis!) or Geometrical optimization may solve the problem. But as we are now trying to experiment with test run we and as it seems GGA+U can not solve the problem we have opted for mbj potential. But as you have said if the structure is wrong (we are not yet confirmed though) we may never reach the convergence or desired electronic structure! Thank you very much for your help Sir. On Mon, Dec 12, 2011 at 6:52 PM, Laurence Marks L-marks at northwestern.eduwrote: I wonder whether you really have the structure right. a) When you say that you get the same structure, what R-factor? Powder diffraction is not very sensitive to oxygen positions in the presence of heavy metal atoms. b) If GGA takes about 80 iterations I suspect that you have a metal. If you do not have the correct number of oxygen versus metal atoms you will get this, and no amount of U or mBJ will change this (in 99% of cases). Check the bond-valence sums of your model, are the numbers reasonable? This is a standard test in solid-state chemistry. c) Do you have large forces (as Peter asked)? If you do this also indicates that you have the structure wrong. d) When you say that you were using a greed of 0.2 (please do not use the term mixing factor, it is misleading) was this for Pratt or MSR1? A change from 0.2 to 0.15 with MSR1 will not matter much. 2011/12/12 shamik chakrabarti shamikphy at gmail.com: Dear Dr Peter Blaha and Dr Pascal, The material is a ferrimagnetic transition metal compound and a charge transfer insulator and the gap is between d and O p states. Yes we have started MBJ potential calculation from the converged GGA charge density. So what we can do, we can start from the scratch with MBJ potential and after few iterations will get shifted to MSR1 mixing to improve the convergence. We hope that will help. Thank you for all your helps. with regards, On Mon, Dec 12, 2011 at 1:31 PM, pascal boulet pascal.boulet at univ-provence.fr wrote: Dear Dr. Chakrabarti, All right. So, another idea: could it be that you restarted your m-BJ calculation using the converged GGA or GGA+U density? I ran into these kinds of troubles several times. I found it preferable to start from scratch... Hope this help, Pascal On 12/12/2011 08:45, shamik chakrabarti wrote: Dear Dr. Pascal, As we were getting Ghost band error due to large charge fluctuation during initial cycle *we have reduced the mixing parameter from 0.2 to 0.15 hence thereafter we have not received ghost band error yet.* As long as variation of RMT is concerned the variation is only from 1.7 to 2.01 in the structure. So far there is no energy equivalence between a local orbital and overall energy parameter which can induce ghost band error. Also we have achieved convergence of -0.34 with plain GGA and only with MBJ potential we are getting the convergence problem and again plain GGA and also GGA+U have not given the proper electronic structure. As far as the structure is concerned we are very much sure about its structural parameters as they are giving the same XRD as experiment when the positional coordinates and lattice parameters of the 56 atom cell were put into a software powdcell. looking forwards to your comments. with regards, On Mon, Dec 12, 2011 at 12:26 PM, pascal boulet pascal.boulet at univ
[Wien] Error in DOS calculation
Dear wien2k users, We have completed SCF of a system successfully. But after achieving convergence when we go for DOS calculation, the following error occurs (after the command X lapw2 -qtl -c -up): forrtl: severe (24): end-of-file during read, unit 29, file /home/shamik/Desktop/filename/filename.energydn Image PCRoutineLine Source lapw2c 006CB65A Unknown Unknown Unknown lapw2c 006CA1D5 Unknown Unknown Unknown lapw2c 0067A0C6 Unknown Unknown Unknown lapw2c 00636BF6 Unknown Unknown Unknown lapw2c 00636369 Unknown Unknown Unknown lapw2c 006598B9 Unknown Unknown Unknown lapw2c 004C1147 fermi_ 67 fermi_tmp_.F lapw2c 0059A6F6 MAIN__278 lapw2_tmp_.F lapw2c 00403CCC Unknown Unknown Unknown libc.so.6 003C3C01EE5D Unknown Unknown Unknown lapw2c 00403BC9 Unknown Unknown Unknown 1.147u 0.412s 0:01.56 99.3% 0+0k 0+20216io 0pf+0w error: command /home/shamik/Desktop/Wien2K_30-12-08/WIEN2k/lapw2c uplapw2.def failed We are unable to understand what could be the reason for this. Any response in this regard will be very helpful for us. Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120102/d3ec4853/attachment.htm
[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)
Dear wien2k users, We are working on an orthorhombic cell and want to find out the lattice parameters and unit cell volume after extraction of some ions from that unit cell. There is an option : *OPTION 6 in volume optimization in which we can vary a, b and c (3D case)* Now my query are the followings: (1) whether a, b, and c are varied by keeping the volume constant? (2) if volume is indeed kept constant then is there any method in which I can very both volume and a,b,c?...as that is indeed happen experimentally if we extract some ions from a unit cell I do not want to use the case : vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!! any response in this regard will be very useful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/45bc08d0/attachment.htm
[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)
Dear Laurence Marks Sir, Thank you very much for your response. I have understood what you want to say but still pardon me for asking that question again for absolute assurance: Sir, *is that if we use option 6 then only a, b, c are varied while the volume is kept constant?* looking for your reply Sir. with regards, On Wed, Mar 21, 2012 at 8:04 PM, Laurence Marks L-marks at northwestern.eduwrote: If you look at what optimize does, it just varies the lattice parameters in some reasonable fashion then runs a csh (tcsh) script for each different one. There are then a couple of small utility programs for doing simple plots and/or finding the minimum energy. It is only designed to handle relatively simple cases, not every possible one. I suspect that for your case it will be more efficient if you edit by hand the lattice parameters and create a series of files (case_1.struct , case_2.struct etc). You can then use some other program (e.g. Excel) to analyze your results. With a little work you can edit the script that optimize produces (optimize.job) and then run it -- not rocket science. 2012/3/21 shamik chakrabarti shamikphy at gmail.com: Dear wien2k users, We are working on an orthorhombic cell and want to find out the lattice parameters and unit cell volume after extraction of some ions from that unit cell. There is an option : OPTION 6 in volume optimization in which we can vary a, b and c (3D case) Now my query are the followings: (1) whether a, b, and c are varied by keeping the volume constant? (2) if volume is indeed kept constant then is there any method in which I can very both volume and a,b,c?...as that is indeed happen experimentally if we extract some ions from a unit cell I do not want to use the case : vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!! any response in this regard will be very useful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow 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 -- 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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/fabfff4a/attachment.htm
[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)
Dear Peter Blaha Sir, Thank you very much for your reply. with best regards, On Wed, Mar 21, 2012 at 8:17 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: It varies a,b,and c and does NOT keep volume constant. But when you try it, you could find it out yourself !! Note: For such low symmetry cases, usually one must also optimize internal coordinates for each calculation. Thus edit the optimize.job file. Am 21.03.2012 15:25, schrieb shamik chakrabarti: Dear wien2k users, We are working on an orthorhombic cell and want to find out the lattice parameters and unit cell volume after extraction of some ions from that unit cell. There is an option : *OPTION 6 in volume optimization in which we can vary a, b and c (3D case)* Now my query are the followings: (1) whether a, b, and c are varied by keeping the volume constant? (2) if volume is indeed kept constant then is there any method in which I can very both volume and a,b,c?...as that is indeed happen experimentally if we extract some ions from a unit cell I do not want to use the case : vary volume with constant a:b:c ratio...as even a:b:c ratio will vary and depends from which position we are extracting the ions!! any response in this regard will be very useful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow 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 Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/77c16870/attachment.htm
[Wien] A question regarding unusual DOS pattern
Dear wien2k users, We have simulated DOS of a Li based oxide material. Although, there is band gap across Fermi energy for atomic DOS of transition metal atom presents in the alloy, atomic DOS of Li is significant and continuous across Ef. It seems from the total DOS and atomic DOS of Li that the alloy can behave as a half metal due (DOS is connected from valance band to conduction band through spin dn channel) to Li atom which should be wrong. However, from the total energy calculation we have calculated Li intercalation voltage which is matching very closely with experimental value (with a 200 mV overestimation which is considered to be small in this type of calculation). This calculation was done using experimental structural parameters and without doing geometrical optimization due to presence of large number of atoms in the unit cell. *There is also large force appearing on the Li atoms (around 100 mRy/a.u.). However, again I insist on the fact that the Li intercalation voltage from the same calculation giving very accurate value. * My question is: (1) Whether the appearance of Li DOS across Fermi energy may have its origin in the fact of not having done the geometrical optimization which is the cause of strained Li-O bond? (2) OR appearing of Li DOS across Ef may consist of some different Physics? It is true that we may tell the answer properly after doing the geometrical optimization...but before starting that huge job (!)...any response in this regard will be very helpful for us. Thanking you, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120712/ff8af9d4/attachment.htm
[Wien] Fwd: A question regarding unusual DOS pattern
-- Forwarded message -- From: shamik chakrabarti shamik...@gmail.com List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thu, Jul 12, 2012 at 3:43 AM Subject: A question regarding unusual DOS pattern To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Dear wien2k users, We have simulated DOS of a Li based oxide material. Although, there is band gap across Fermi energy for atomic DOS of transition metal atom presents in the alloy, atomic DOS of Li is significant and continuous across Ef. It seems from the total DOS and atomic DOS of Li that the alloy can behave as a half metal due (DOS is connected from valance band to conduction band through spin dn channel) to Li atom which should be wrong. However, from the total energy calculation we have calculated Li intercalation voltage which is matching very closely with experimental value (with a 200 mV overestimation which is considered to be small in this type of calculation). This calculation was done using experimental structural parameters and without doing geometrical optimization due to presence of large number of atoms in the unit cell. *There is also large force appearing on the Li atoms (around 100 mRy/a.u.). However, again I insist on the fact that the Li intercalation voltage from the same calculation giving very accurate value. * My question is: (1) Whether the appearance of Li DOS across Fermi energy may have its origin in the fact of not having done the geometrical optimization which is the cause of strained Li-O bond? (2) OR appearing of Li DOS across Ef may consist of some different Physics? It is true that we may tell the answer properly after doing the geometrical optimization...but before starting that huge job (!)...any response in this regard will be very helpful for us. Thanking you, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120716/177864b5/attachment.htm
[Wien] lapw2 aborted during SCF using 3rd structure in force minimization
Dear Prof. Laurence Marks, I have constrained some fixed positions for keeping them intact due to the following reason: (i) I am doing a calculation which is a primitive supercell generated from the original unit cell having a particular space group. (ii) Similar type of calculation on a different material (by generating primitive space group) showed earlier that if the original structure has a coordinate say (0.5, 0, 0) after force minimization with the primitive space group the optimized coordinates eventually turned out to be (0.4995, 0.9998, 0.9997) and hence we have again came back to our original position (0.5, 0, 0). Hence, optimizing these fixed coordinates seems to be an wastage of computational time while only varying the variable coordinates (of the primitive space group) may give the equilibrium structure in a relatively small time. As you have mentioned, that I have not give enough information for finding out the reason behind the crash, Sir, can you please suggest me which information should I give?as already I have given the following information: (i) There is no error file (ii) case.scf2up is empty (as lapw2 -c -up crashed) (iii) I am not able to figure out any error messages from case.output2 Also, the initial positions for the structure has been entered carefully. The coordinates are determined from Rietveld analysis of experimental XRD which is also confronted with earlier findings. Looking forward to your response. with best regards, On Thu, Aug 23, 2012 at 6:19 PM, Laurence Marks L-marks at northwestern.eduwrote: You have misunderstood the UG. Wien2k knows about fixed positions due to symmetry and so long as you have entered your positions with precision, e.g. 0. not 0. you should not impose additional constraints yourself. In addition there is no reason to use NEW1 if you do have constraints as both PORT and MSR1a obey them. However, unless you have a very good reason I do not recommend using constraints. As to why your calculation crashed, no idea as you have not provided enough information for anyone to guess. I suspect that you have chosen inappropriate parameters and/or have a mistake in your input. Most oxides are centrosymmetric and a common mistake is to get a lower symmetry by not entering the initial positions with enough accuracy. On Thu, Aug 23, 2012 at 5:39 AM, shamik chakrabarti shamikphy at gmail.com wrote: Dear wien2k users, I was running force minimization of a 56 atomic cell ( an oxide material) by constraining the coordinates of elements other than oxygen as that is the only variable parameter (other coordinates are fixed obeying space group symmetry) in wien2k 11.1 I was using NEW1 minimization method following user guide -- In case of constraint calculations one should use NEW1 Two structure files having different atomic coordinates were already created. while when running SCF calculation using the 3rd struct file, SCF was aborted by mentioning the line at the 4th iteration: lapw2 -c -up (15:01:51) Abort 3.348u 0.320s 0:01.61 227.3% 0+0k 0+20376io 0pf+0w error: command /home/shamik81/WIEN2k/lapw2c uplapw2.def failed stop error Another unusual thing is that the energy and charge convergence in different iterations of this SCF cycle went on as below: EC: .41 CC: .0007728 EC: .00600493 CC. .0028021 EC: .002993535 CC. .0028017 There was no error file created and I haven't found any error indicated in case.output2 (up/dn) file and case.scf2up file was empty as lapw2 got aborted when it was just started. Charge distance in the above SCF cycle went on as following: :DIS : CHARGE DISTANCE ( 0.0007728 for atom 48 spin 2) 0.0002381 :DIS : CHARGE DISTANCE ( 0.0028021 for atom 29 spin 2) 0.0019903 :DIS : CHARGE DISTANCE ( 0.0028017 for atom 29 spin 2) 0.0019911 We are not able to figure out what the problem is. Any response in this regard will be very helpful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- 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 -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments
[Wien] lapw2 aborted during SCF using 3rd structure in force minimization
Dear Prof. Peter Blaha, Thank you very much for your reply and clarification. I will rerun the calculation again without using any constraints. Thanks once again. with best regards, On Fri, Aug 24, 2012 at 12:59 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: I was running force minimization of a 56 atomic cell ( an oxide material) by constraining the coordinates of elements other than oxygen as that is the only variable parameter (other coordinates are fixed obeying space group symmetry) in wien2k 11.1 I was using NEW1 minimization method following user guide -- In case of constraint calculations one should use NEW1 You did not read the UG correctly: a) When positions are fixed by symmetry, this is NOT a constrain at all for the minimizers. b) The UG says: when using linear constrains, use NEW1. Linear constrains are specified in case.constrain and restrict something like x+y=0.5 or similar. About your error: you have not found anything, so how should we find anything ? Two structure files having different atomic coordinates were already created. while when running SCF calculation using the 3rd struct file, SCF was aborted by mentioning the line at the 4th iteration: lapw2 -c -up (15:01:51) Abort 3.348u 0.320s 0:01.61 227.3%0+0k 0+20376io 0pf+0w error: command /home/shamik81/WIEN2k/lapw2c uplapw2.def failed stop error Another unusual thing is that the energy and charge convergence in different iterations of this SCF cycle went on as below: EC: .41 CC: .0007728 EC: .00600493 CC. .0028021 EC: .002993535 CC. .0028017 There was no error file created and I haven't found any error indicated in case.output2 (up/dn) file and case.scf2up file was empty as lapw2 got aborted when it was just started. Charge distance in the above SCF cycle went on as following: :DIS : CHARGE DISTANCE ( 0.0007728 for atom 48 spin 2) 0.0002381 :DIS : CHARGE DISTANCE ( 0.0028021 for atom 29 spin 2) 0.0019903 :DIS : CHARGE DISTANCE ( 0.0028017 for atom 29 spin 2) 0.0019911 We are not able to figure out what the problem is. Any response in this regard will be very helpful for us. with regards, -- Shamik Chakrabarti Senior Research Fellow 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 Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/a99db4ab/attachment.htm
