[Wien] Core and valence electron
Dear Prof. Blaha and Wien2k user, I have been trying to calculate DOS of a Eu based mixed valence system using GGA+U approximation. I have used U = 8eV, as a standard value for an Eu ion. Experimentally the compound is known as a mixed valence system with valence of Eu = 2.5 (in between 2+ and 3+) but the DOS gives us a fully occupied 4f state 2 eV below the Fermi level, just like a localized 4f state of a Eu2+ ion. Where as, In a mixed valence state, the 4f state should lie at the Fermi level. Do I need to change something in the input file to get the desired result? Like changing the core and valence configuration of Eu in lstart? I do this by change the encut of lstart, however ,it alwalys say the charge leak, so is there anyone can help me? Any help will be appreciated. Thanks and Regards, Uday Dept. of Physics IIT Kanpur ___ 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] virtual crystal approximation
In the present form of case.inst it is looking like a 20% hole doped. The process is.. 1. Initialize the calculation with Ba(Z=56). 2. Change Z to 55.90 3. Change case.inst to: -- Ba Xe 1 6,-1,1.0 N 6,-1,0.9 N --- 4. Changed NE in case.in2* 5. Run the SCF. Regards Uday IIT Kanpur !--espresso editor content start--div id=espresso_editor_view style=font-family:굴림;font-size:10pt; Hi users.brbrI want to calculate VCA for 10% hole doping.brbrFist, edit Z of an atom in structure file.brSecond,nbsp; in the step of check case.in1_st, I face the message error: case.inst not consistent with Z gt; editspan style=font-family: ëì;/span case.inst and rerun lstart afterwards or change Z in StructGen!.nbsp; brbrSo, I modified the value thatbrBanbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp; brXe 1br6,-1,1.0nbsp; Nnbsp;nbsp;nbsp;nbsp; -gt;nbsp;nbsp;nbsp;nbsp; 6,-1,0.9 Nbr6,-1,1.0nbsp; Nnbsp;nbsp;nbsp;nbsp; -gt;nbsp;nbsp;nbsp;nbsp; 6,-1,0.9 NbrbrAnd then, in case.in2 filebrNE 67.8 nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp; -gt;nbsp;nbsp;nbsp;nbsp; 67.7brbrbrI wonder that this is correct.brIf not,brhow do I edit the value in case.in1.brbrThanks for reading in advance.brbrMyung-Chul.brbr /div!--espresso editor content end--img src=https://mail3.nate.com/app/msg/confirm/?usn=62295email=kangb...@lycos.co.krkey=019ccf7fb4cb9b987a9fb34d66090fef$5c672...@natemail.nate.com; height=1 width=1 /___ 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] Reg: Supercell calculation
If I understood your question correctly then here is a suggestion. start with P, B or F according to it's symmetry and make each atom as inequivalent atoms. Suppose you have two Fe atoms in your supercell, present the two Fe as inequivalent atoms by writing Fe 1, Fe 2. In that case it can not lower the symmetry. Regards Dear wien2k users and developers, I am working on Heusler alloys, i am trying to create the supercell then dope with some element. I created 2x2x2 supercell, then it is lowering the symmetry and changing the space group (giving the lattice type P, B..). Is it possible to be in that spacegroup and create supercell??. When we will create the supercell it changes the symmetry, so my doubt is how to compare the original structure with the supercell structure where the spacegroup is different. Thanking you ___ 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
[Wien] Choice of Coulomb Energy
Dear Wien2k users and Prof. Blaha, I am working on a Ce based magnetic system. I tried to do LSDA+U with different values of U from 0 to 6 eV for Ce-4f sate. U=0 eV gives the minimum energy and total energy for the system increases as we increase U value. Also the DOS for Ce-4f keeps on shifting with increasing U. My question is how to choose a correct U value for a system when a spectroscopic data is missing? Any help will be appreciated. Regards, Uday Dept. of Physics IIT Kanpur ___ 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] Spin orientation
Dear Prof. Blaha and WIEN2K users, Can we choose the spin orientation for an atom in WIEN2K? For example, Eu spins are oriented along (110) in EuFe2As2. In WIEK2K the default setting gives the spin direction along (001). Can we change that? Any help will be appreciated. Regards, Uday Dept. of Physics IIT Kanpur
[Wien] Spin orientation
Dear Lyudmila, This is a very useful information. Thanks a lot for your kind help. With kind Regards, Uday Dept. of Physics IIT Kanpur 14.02.2013 13:33, Uday wrote: Can we choose the spin orientation for an atom in WIEN2K? For example, Eu spins are oriented along (110) in EuFe2As2. In WIEK2K the default setting gives the spin direction along (001). Can we change that? Dear Uday, In a usual spin-polarized calculation, there is no a dependence on angle, so no spin orientation. When you switch on the spin-orbit correction you obtain it and can point the direction in the input file case.inso : WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) --!!! Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: lyu at ftiudm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] RMT too big
Dear Prof. Blaha and WIEN2K users I have been trying to dope Ir in the Fe site for a tetragonal unitcell and RMT for Ir is creating problem. While performing init calculation it shows the following warning. Can any one suggest how to deal with it or can we ignore it? WARNING: R0 for atom2 Z = 77.00 too big Core charge leaks out of MT-sphere LSTART ENDS 1.460u 0.068s 0:17.29 8.7% 0+0k 0+0io 0pf+0w WARNING: R0 for atom2 Z= 77.00 too big check EuIr12.5As2.outputst how much core charge leaks out if you continue, file .lcore will be created and the scf-cycle will be run with core-density superposition alternatively you can rerun lstart with a smaller ECORE NOTE: The automatically created RMT for Fe or Ir = 2.41. Best Wishes, Uday Dept. of Physics IIT Kanpur
[Wien] RMT too big
Thanks a lot Prof. Blaha. You modified by hand a struct file nd replaced Fe by Ir. When you do so, you should also change R0 (heavier elements need a smaller R0; divide R0 by 2 -10 until the warning disappear. In addition, don't forget to run setrmt case when you change an atom. Am 10.02.2013 15:45, schrieb Uday: Dear Prof. Blaha and WIEN2K users I have been trying to dope Ir in the Fe site for a tetragonal unitcell and RMT for Ir is creating problem. While performing init calculation it shows the following warning. Can any one suggest how to deal with it or can we ignore it? WARNING: R0 for atom2 Z = 77.00 too big Core charge leaks out of MT-sphere LSTART ENDS 1.460u 0.068s 0:17.29 8.7% 0+0k 0+0io 0pf+0w WARNING: R0 for atom2 Z= 77.00 too big check EuIr12.5As2.outputst how much core charge leaks out if you continue, file .lcore will be created and the scf-cycle will be run with core-density superposition alternatively you can rerun lstart with a smaller ECORE NOTE: The automatically created RMT for Fe or Ir = 2.41. Best Wishes, Uday Dept. of Physics IIT Kanpur ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien With kind Regards, Uday Bhanu Paramanik Research scholar c/o Dr. Zakir Hossain Dept. of Physics IIT Kanpur
[Wien] warning: !!! Struct file is not consistent with space group found
Thanks a lot for such a systematic discussion. It helped me. I believe the following will help you. You ignored several warnings, so probably your calculation is incorrect. In case you did not mention but have the warnings from nn: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html Usually, you want to accept use of the new struct file (case.struct_nn) to remove these warnings. Regarding warning: !!! Struct file is not consistent with space group found, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012291.html /As long as sgroup does not further split your atomic positions, usually // //there's no need to accept sgroup changes/ [by using case.struct_sgroup]/, because sometimes sgroup also // //changes the unit cell, // //But if you neglect sgroup, make sure you read carefully the case.outputs // //file (step symmetry) and there are no ERRORS there ! (shift of origin; // //or symmetry operations and multiplicity are inconsistent, )/ Regarding STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL, http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html The error was removed by shifting all the atoms by the translation in case.outputs. On 1/12/2013 12:06 AM, Uday wrote: Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms and I replaced one atom with another impurity atom and started init_lapw. After nn calculation it takes a different spacegroup with a warning warning: !!! Struct file is not consistent with space group found. Then it stopped by leaving a message STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL So, according to your manual again I replace another one or two toms with special levels with numbering (like Cr1, Cr2 or O 4). After doing that the same warning persist but I could go forward with the SCF calculation and calculated the DOS and others. Is this calculation correct keeping in mind that the initial calculation warned? Later on I noticed that the warning remain persist whatever supercell I make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms in the supercell. Any help would be greatly appreciated. With Regards, Uday Research scholar Dept. of Physics IIT Kanpur India ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] warning: !!! Struct file is not consistent with space group found
Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms and I replaced one atom with another impurity atom and started init_lapw. After nn calculation it takes a different spacegroup with a warning warning: !!! Struct file is not consistent with space group found. Then it stopped by leaving a message STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL So, according to your manual again I replace another one or two toms with special levels with numbering (like Cr1, Cr2 or O 4). After doing that the same warning persist but I could go forward with the SCF calculation and calculated the DOS and others. Is this calculation correct keeping in mind that the initial calculation warned? Later on I noticed that the warning remain persist whatever supercell I make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms in the supercell. Any help would be greatly appreciated. With Regards, Uday Research scholar Dept. of Physics IIT Kanpur India
