[Wien] SCF doesn't run after initso_lap
Dear Wien Users, I did structure optimization and I got regular initialization. I runned the SCF calculation for spin poarized case.(runsp_lapw -ec 0.1 -cc 0.1 -Nl -i 50) I saved the results. Then I used initso_lapw command in terminal: *For large spin orbit effects it might be necessary to include many more eigenstates from lapw1 by increasing EMAX in case.in1(c). * *Please enter EMAX(default 5.0 Ryd): The radial basis set for heavy atoms with p-semicore states is verylimited. One can improve this by adding RLOs. Note: you MUST NOT addRLOs for atoms like oxygen, therefore the default is set to NONEAdd RLO for NONE, ALL, CHOOSE elements? (N/a/c) : cp-Energy parameters for Sr atom is : 1 -1.35 0.002 CONT 1 1 0.30 0.000 CONT 1 Would you like to add RLO? (Y/n)Yp-Energy parameters for Ti atom is : 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 Would you like to add RLO? (Y/n)Y Check the generated a3.inso file (RLOs,...) Check the generated a3.in1 file (Emax at the bottom of the file)In spinpolarized case SO may reduce symmetry. The program symmetso dedects the proper symmetry and creates new struct andinput files. (Note, equivalent atoms could become inequivalent in some cases). Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y 90.090.01.57079632679490 T 1.00 0.000E+000 0.000E+000 6.123233995736766E-017 1.00 0.000E+000 6.123233995736766E-017 6.123233995736766E-017 1.00 0.0u 0.0s 0:00.11 81.8% 0+0k 2224+4208io 8pf+0w A new structure for SO calculations has been created (_so). If you commit it will create new a3.struct, in1(c), in2c, inc, clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous calculations)NOTE: Files for -orb (a3.indm(c),inorb,dmatup/dn) must be adapted manuallyDo you want to use the new structure for SO calculations ? (y/N)y We run KGEN to generate a new kmesh for the SO calculation: Number of Kpoint in a3.klist is : 1000Please enter Number of k-points in full BZ (default: 1000): NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.843 0.843 0.843 10.000 10.000 10.000 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 75 k-points generated, ndiv= 10 10 10KGEN ENDSDo you want to rerun kgen ? (y/N)NSpinorbit is now ready to run.* And then I runned the SCF calculation(*runsp_lapw -so -ec 0.1 -cc 0.1 -NI* ), but it doesn't run. Please can you help me? With regards, -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Electronic polarization with mBJ
Difficult to answer, it may even depend on the specific case. We know that LDA/GGA overestimates covalency and does not localize an ionic compound sufficiently. mBJ opens band gaps and localizes the states much more, but as it is exchange-only (+LDA correlation) with an emphasis on band-gaps, it may overshoot easily. So I guess it is a nice topic to check whether mBJ would improve or overestimate polarization in semiconductors/insulators. On 06/22/2014 07:28 PM, Oleg Rubel wrote: Dear Wien2k Community: I wonder if mBJ can be useful in calculation of polarization-related properties. There are narrow gap semiconductors (like InN), which turn into semi-metals with a pure LDA. For polarization calculations we need a finite band gap, so LDA+mBJ could be an option. However, it was mentioned on the list (http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07108.html) that mBJ results in a more ionic electron density. I performed a test for GaN: LDA polarization is 0.030 C/m2 vs 0.035 C/m2 for LDA+mBJ. So, it is indeed more ionic. Do you think we can trust the polarization value obtained with mBJ? Thank you in advance Oleg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Optic - brunching ratio
Dear Prof. Blaha and WIEN2K users,
I am calculating XMCD spectra for 3d transition metal
elements Using Wien2k ver 13.0. While calculating the xmcd signal for Fe
and Mn, I used the Lorentzian broadening parameters to match the
experimental L23 brunching ratios.
So in case.injoint I used a lorentzian broadening of 1.8 eV and 0.4 eV for
Fe edge and 2.0 eV and 0.6 eV for Mn edge {in 6th line of case.injoint }.
This matches with the experimental xmcd spectra. But my question is that,
are we free to choose the lorentzian broadeing parameters in order to match
the experiment? or there is some fixed values (viz. 0.8 eV and 0.4 eV) that
we always need to use. To cheack this, I use, 0.8 and 0.4 in the 6th line
of case.injoint, but then the spectra does not matches with the brunching
ratios of the experiment at all. Kindly let me know which is the correct
way to do the calculation.
With kind regards,
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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Re: [Wien] Formula to calculate Lattice Constant and angle of BiFeO3
Yes, in the WIEN2k you find a, b and c optimization all set for you, but ti include the angles the number of structures would increase exponentially; 1 dimensionn 2 dimensionsn**2 3 dimensionsn**3 4 dimensionsn**4 5 dimensionsn**5 6 dimensionsn**6 4**6=4096 So you must do each optimization separately First you optimize a, b, c then you vary alpha and optimize, then beta and finally gamma then you return to the beginning; optimize a, b and c until the changes in the cell parameters change little. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mian Fayyaz Ahmad fayyaz...@gmail.com Enviado: domingo, 22 de junio de 2014 09:41 p.m. Para: Wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Formula to calculate Lattice Constant and angle of BiFeO3 Respected, Wien2K Community I want to calculate Lattice Constant and angle of BiFeO3 in space group P1( Triclinic ). I have done volume optimization. I found a formula [V = abc( 1?cos**2alpha ?cos**2beta? cos**2gamma+2*cos alpha*cos beta*cos gamma)**1/2]. I found only volume in volume optimization. How can i found lattice parameters a, b , c and angles??? please help me in this regard. thanks in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Parallel compilation installation
The memory RAM in use of the machines does not decrease when we kill the processes of Wien2k on the CPU Ans suggestions please ? Le 17 juin 2014 22:10, Gavin Abo gs...@crimson.ua.edu a écrit : what about the environment in which we must mention the list of machines that will run parallel computing? If you are using a single PC, you should be able to use edit .machines in the menu of w2web. See section 5.5.4 The .machines file in the Wien2k 13.1 usersguide [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf], which describes the content of the .machines file. I also find the University of Texas slides at the following link useful: https://www.xsede.org/documents/10157/305826/ecss_hliu_051012.pdf If you are using a cluster, you should talk to your system administer(s), because they should know everything about your cluster system and should be able to help you create the best configuration for your system (something we know nothing about it). There is a webpage in FAQ on the Wien2k website that can help with that: http://www.wien2k.at/reg_user/faq/pbs.html I also want to know the parameters for multi threading I think there was some previous discussion on threading. Search the mail archive at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ For example, try searching with the keyword: OMP_NUM_THREADS ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] SCF doesn't run after initso_lap
Hi, what do you mean by but it doesn't run? Did the calculation crash? You have to give more details. F. Tran On Mon, 23 Jun 2014, hüsnü kara wrote: Dear Wien Users, I did structure optimization and I got regular initialization. I runned the SCF calculation for spin poarized case.(runsp_lapw -ec 0.1 -cc 0.1 -Nl -i 50) I saved the results. Then I used initso_lapw command in terminal: For large spin orbit effects it might be necessary to include many more eigenstates from lapw1 by increasing EMAX in case.in1(c). Please enter EMAX(default 5.0 Ryd): The radial basis set for heavy atoms with p-semicore states is very limited. One can improve this by adding RLOs. Note: you MUST NOT add RLOs for atoms like oxygen, therefore the default is set to NONE Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c p-Energy parameters for Sr atom is : 1 -1.35 0.002 CONT 1 1 0.30 0.000 CONT 1 Would you like to add RLO? (Y/n)Y p-Energy parameters for Ti atom is : 1 -2.58 0.002 CONT 1 1 0.30 0.000 CONT 1 Would you like to add RLO? (Y/n)Y Check the generated a3.inso file (RLOs,...) Check the generated a3.in1 file (Emax at the bottom of the file) In spinpolarized case SO may reduce symmetry. The program symmetso dedects the proper symmetry and creates new struct and input files. (Note, equivalent atoms could become inequivalent in some cases). Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y 90.0 90.0 1.57079632679490 T 1.00 0.000E+000 0.000E+000 6.123233995736766E-017 1.00 0.000E+000 6.123233995736766E-017 6.123233995736766E-017 1.00 0.0u 0.0s 0:00.11 81.8% 0+0k 2224+4208io 8pf+0w A new structure for SO calculations has been created (_so). If you commit it will create new a3.struct, in1(c), in2c, inc, clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous calculations) NOTE: Files for -orb (a3.indm(c),inorb,dmatup/dn) must be adapted manually Do you want to use the new structure for SO calculations ? (y/N)y We run KGEN to generate a new kmesh for the SO calculation: Number of Kpoint in a3.klist is : 1000 Please enter Number of k-points in full BZ (default: 1000): NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.843 0.843 0.843 10.000 10.000 10.000 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 75 k-points generated, ndiv= 10 10 10 KGEN ENDS Do you want to rerun kgen ? (y/N)N Spinorbit is now ready to run. And then I runned the SCF calculation(runsp_lapw -so -ec 0.1 -cc 0.1 -NI ), but it doesn't run. Please can you help me? With regards, -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Formula to calculate Lattice Constant and angle of BiFeO3
Respected, delam...@unam.mx Still i am confusing how to calculate . As you mentioned but still confusion about concrete steps as you mentioned ( First you optimize a, b, c then you vary alpha and optimize, then beta and finally gamma then you return to the beginning; optimize a, b and c until the changes in the cell parameters change little.). According to user guide at page #66 (listed from 1-6 ) in volume optimization case. Please guide me according to list in user guide step wise. I would be very thankful to you. On Tue, Jun 24, 2014 at 12:30 AM, delamora delam...@unam.mx wrote: Yes, in the WIEN2k you find a, b and c optimization all set for you, but ti include the angles the number of structures would increase exponentially; 1 dimensionn 2 dimensionsn**2 3 dimensionsn**3 4 dimensionsn**4 5 dimensionsn**5 6 dimensionsn**6 4**6=4096 So you must do each optimization separately First you optimize a, b, c then you vary alpha and optimize, then beta and finally gamma then you return to the beginning; optimize a, b and c until the changes in the cell parameters change little. -- *De:* wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mian Fayyaz Ahmad fayyaz...@gmail.com *Enviado:* domingo, 22 de junio de 2014 09:41 p.m. *Para:* Wien@zeus.theochem.tuwien.ac.at *Asunto:* [Wien] Formula to calculate Lattice Constant and angle of BiFeO3 *Respected, Wien2K Community* * I want to **calculate Lattice Constant and angle of BiFeO3 in space group P1( Triclinic ). I have done volume optimization. I found a formula [V = abc( 1-cos**2alpha -**cos**2beta**- **cos**2gamma**+2***cos alpha***cos beta***cos gamma)**1/2]. I found only volume in volume optimization. How can i found lattice parameters a, b , c and angles??? * *please help me in this regard.* *thanks in advance* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
