Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE
Dear Prof Laurence Marks, Elias Assmann and Prof Víctor Luaña Cabal,
Thank you very much for your responses. I Have carefully thought
about your suggestions.
I completely agree with the fact that the integration of the charge
density is, and should be dependent on the density of the mesh. As I
understood, your suggestion is that the accuracy of integration increases
with a denser mesh. A proper weight factor might help, but I do not know
how it can be implemented during the integration of the charge density
file. According to my knowledge, the mesh is created to make tiny volumes
of equal size, within the unit cell. And the charge density is actually the
small charge within that tiny volume.
If the above is true, I have two inquiries. First, what is the scale
of the charge density plot as drawn in Xcrysden. Secondly, as the
integration of the charge density mesh can not lead to the total charge
contained within the unit cell; what can be the size of a reasonably dense
mesh that produce an acceptable image of charge density plot {specially
around the core}. This is very much important for drawing the charge
density difference of almost exactly similar unitcell with a tiny shift of
a single atom in real space.
P.S. As Alias Assmann predicted some scale factor, I think this is not
just the volume (the unitcell I used has volume 213.81 Å^3).
Thank you very much, with kind regards,
Prasenjit
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
On Thu, Oct 8, 2015 at 7:34 PM, prasenjit roy
wrote:
> Dear Prof. Laurence Marks and Dr. Gavin Abo,
>
> I want to obtain the total number of electron in the
> unit cell, by summing over the total charge density within that unitcell
> and then match that number to the "atomic numbers times the respective
> multiplicity". Since WIen2K is full electron code, I expect these two be
> equal.
>
> I actually used wien2venus.py and generated
> case.rho3d already (with -S option). The system I worked on is :
> Mn6Fe6Si2P4 (total electron 394 in unitcell). When I summed up all the
> densities over the mesh (I chose 74*74*80 points), I obtained ~257050. So,
> what exactly I need to do in order to get 394 electrons? The answer totally
> depends on how Wien2K (and in this case wien2venus.py) write this
> case.rho3d, in which format.
>
> I am copying the head of the case.rho3d file.
>
> --
>
> cell
>
> 11.577350 11.577350 12.430392
>
> 90.00 90.00 120.10
>
> 74 74 80 11.577350 11.577350 12.430392
>
> 1.53087370e+04 1.07070090e+02 1.59715700e+01 4.54635570e+00
> 3.16747870e+00
>
> 1.98851650e+00 1.10770850e+00 5.92331460e-01 3.20779160e-01
> 1.82854040e-01
>
> 1.12909070e-01 7.67608340e-02 5.74585830e-02 4.66722780e-02
> 4.02846880e-02
>
> ..
> It is a hexagonal unitcell, and the lattice parameters are given in Ry.
>
> I hope, the problem is clear. Kindly help me solve it. Thank
> you again, with kind regards,
> Prasenjit Roy
> Electronic Structures of Materials
> Radboud University
> Nijmegen
> +31 (0) 24 36 52805
>
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Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE
Dear Prof. Laurence Marks and Dr. Gavin Abo, I want to obtain the total number of electron in the unit cell, by summing over the total charge density within that unitcell and then match that number to the "atomic numbers times the respective multiplicity". Since WIen2K is full electron code, I expect these two be equal. I actually used wien2venus.py and generated case.rho3d already (with -S option). The system I worked on is : Mn6Fe6Si2P4 (total electron 394 in unitcell). When I summed up all the densities over the mesh (I chose 74*74*80 points), I obtained ~257050. So, what exactly I need to do in order to get 394 electrons? The answer totally depends on how Wien2K (and in this case wien2venus.py) write this case.rho3d, in which format. I am copying the head of the case.rho3d file. -- cell 11.577350 11.577350 12.430392 90.00 90.00 120.10 74 74 80 11.577350 11.577350 12.430392 1.53087370e+04 1.07070090e+02 1.59715700e+01 4.54635570e+00 3.16747870e+00 1.98851650e+00 1.10770850e+00 5.92331460e-01 3.20779160e-01 1.82854040e-01 1.12909070e-01 7.67608340e-02 5.74585830e-02 4.66722780e-02 4.02846880e-02 .. It is a hexagonal unitcell, and the lattice parameters are given in Ry. I hope, the problem is clear. Kindly help me solve it. Thank you again, with kind regards, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 ___ 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] CHARGE DENSITY --> TOTAL CHARGE
Dear Prof. Blaha and WIEN2K users. I want to obtain the total number of electrons within the unitcell from charge density. So I think I have to sum up all the charge density within the unit cell. How to do that? As far I understood from the Wien2K forum is that: first plot the 3D charge density using XCRYSDEN or VESTA(using wien2venus.py). Then save the file and sum up those values, and obtain the total charge. I am interested in total charge, not the valence charge. The problem is, after seeing the isosurface plots using xcrysden following a lapw5 run, I dont know which file the 3D charge density was written. Kindly help me to solve the problems. Thank you very much, with kind regards Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 ___ 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] QUESTION regarding p-n junction DOS
Dear Prof. Blaha and WIEN2K users, I have a question regarding physics. We tried to do a calculation for an organic(p-type)-inorganic(n-type) interface for p-n junction photodiode. First we did a calculation for organic part, then the inorganic part and finally both together. All three of them were performed for the same unitcell size. But while plotting DOSfor the interface, the organic donor [p-type](as reported in literature) DOS shifts to lower energy, making it n-type. I do not know where is the problem. Some literature suggests that part of the DOS (organic part) need to be shifted with respect to the vacuum level. How to do that? I will be highly obliged if you can kindly give me your suggestions regarding this. Thank you very much, with kind regards, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 ___ 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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[Wien] EXAFS
Dear Prof Blaha, and Wien2K users, I am using WIEN_13.1 to calculate x-ray absorption spectra for a metallic system. I plotted K-edge spectra for Mn in my material in the Near-edge region (-10 eV to 30 eV) [ i.e. XANES]. My question is can I extend this to few hundred eV ( i.e. EXAFS) ? If possible, what parameters ( like, number of bands, energy range etc ) we need to change in order to do that. If the calculation is too expensive, is there any estimate how big it can be (keeping same accuracy)? I will appreciate your kind help. Thank you very much in advance. With kind regards Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 ___ 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] XMCD for Mn
Dear Prof Blaha and Wien2K users, Recently I was using Wien2k 12.1 for calculating the XMCD spectra of various systems. But it is well established that for Mn-atom the L23-XMCD signal has 3 peaks instead of 2. One example is shown here : (J. AM. CHEM. SOC. 2002, 124 , 9894-9898). The third peak generally found in between L2 and L3 peak, at 643 eV and has the same sign as L3 peak. Now the problem I faced is described below. I used 1/2 core hole for Mn atom and a 2x2x2 supercell, but the third peak was missing. Since the value of local moment depends a lot on that peak, it is very necessary to reproduce the peak in WIEN2K. Some people described that the extra peak is originating from different valence state. So How can I obtain the correct spectra? Do I need to use Bethe-Salpeter equations for that purpose or something else? I Will be very much thankful to yuo if you kindly give me some suggestions. Thank you very much. Your sincerely, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 ___ 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] OPTIC error
Dear Prof Blaha, Thank you very much for your reply and debugging the problem in this case. As you rightly suggested, I made the changes in the files sph-UPcor.frc and mmatcv.f. And compiled the whole package with an extra "-C" tag. It showed there were a problem in creating the "opticc" file. Finally I downloaded the package and installed the whole package again. And this time it did not give any error while compiling. I ran "x optic -c -so -up" without any error with a XMCD option, and case.symm1up and case.symm2up files were generated successfully. So, I thank you for your kind help and also wanted to ask, how is it possible to understand at which line of the source code there is a problem while running the "x optic" or similar commands. With kind regards, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 ___ 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 error
Dear Prof Blaha & WIEN2k Users, I was doing XMCD calculation using OPTIC in Wien12.1. So for that I made a small test system and carried out calculation. Which ran successfully. But when I chose a bigger system, it fails. I used the same job file, same case.inop. My lineup looks like below: runsp_lapw -p -c , runsp_lapw -p -c -so, runsp_lapw -c -so -NI, runsp_lapw -c -so -s lapw1 -e lcore , and finally x optic -c -so -up. The job.error file gives strange error, which I could not understand. Is it a memory problem? ---job.error module: Command not found. *** glibc detected *** /home/mhgdroy/WIEN2k_12/opticc: free(): invalid next size (fast): 0x007eb670 *** === Backtrace: = /lib/libc.so.6(+0x71e16)[0x2ae649590e16] /lib/libc.so.6(cfree+0x6c)[0x2ae649595b8c] /home/mhgdroy/WIEN2k_12/opticc[0x479bec] /home/mhgdroy/WIEN2k_12/opticc[0x444b10] /home/mhgdroy/WIEN2k_12/opticc[0x41db25] /home/mhgdroy/WIEN2k_12/opticc[0x40362c] /lib/libc.so.6(__libc_start_main+0xfd)[0x2ae64953dc8d] /home/mhgdroy/WIEN2k_12/opticc[0x403529] === Memory map: 0040-00552000 r-xp 00:15 27140826 /home/mhgdroy/WIEN2k_12/opticc 00752000-0075f000 rw-p 00152000 00:15 27140826 /home/mhgdroy/WIEN2k_12/opticc 0075f000-02424000 rw-p 00:00 0 [heap] 2ae648c5c000-2ae648c7a000 r-xp 08:04 67110689 /lib/ld-2.11.3.so 2ae648c7a000-2ae648c7c000 rw-p 00:00 0 2ae648e79000-2ae648e7a000 r--p 0001d000 08:04 67110689 /lib/ld-2.11.3.so 2ae648e7a000-2ae648e7b000 rw-p 0001e000 08:04 67110689 /lib/ld-2.11.3.so 2ae648e7b000-2ae648e7c000 rw-p 00:00 0 2ae648e7c000-2ae648efc000 r-xp 08:04 67110724 /lib/libm-2.11.3.so 2ae648efc000-2ae6490fc000 ---p 0008 08:04 67110724 /lib/libm-2.11.3.so 2ae6490fc000-2ae6490fd000 r--p 0008 08:04 67110724 /lib/libm-2.11.3.so 2ae6490fd000-2ae6490fe000 rw-p 00081000 08:04 67110724 /lib/libm-2.11.3.so 2ae6490fe000-2ae649115000 r-xp 08:04 67110745 /lib/libpthread-2.11.3.so 2ae649115000-2ae649314000 ---p 00017000 08:04 67110745 /lib/libpthread-2.11.3.so 2ae649314000-2ae649315000 r--p 00016000 08:04 67110745 /lib/libpthread-2.11.3.so 2ae649315000-2ae649316000 rw-p 00017000 08:04 67110745 /lib/libpthread-2.11.3.so 2ae649316000-2ae64931b000 rw-p 00:00 0 2ae64931b000-2ae64931d000 r-xp 08:04 67110721 /lib/libdl-2.11.3.so 2ae64931d000-2ae64951d000 ---p 2000 08:04 67110721 /lib/libdl-2.11.3.so 2ae64951d000-2ae64951e000 r--p 2000 08:04 67110721 /lib/libdl-2.11.3.so 2ae64951e000-2ae64951f000 rw-p 3000 08:04 67110721 /lib/libdl-2.11.3.so 2ae64951f000-2ae649678000 r-xp 08:04 67110688 /lib/libc-2.11.3.so 2ae649678000-2ae649877000 ---p 00159000 08:04 67110688 /lib/libc-2.11.3.so 2ae649877000-2ae64987b000 r--p 00158000 08:04 67110688 /lib/libc-2.11.3.so 2ae64987b000-2ae64987c000 rw-p 0015c000 08:04 67110688 /lib/libc-2.11.3.so 2ae64987c000-2ae649881000 rw-p 00:00 0 2ae649881000-2ae649897000 r-xp 08:04 67110698 /lib/libgcc_s.so.1 2ae649897000-2ae649a96000 ---p 00016000 08:04 67110698 /lib/libgcc_s.so.1 2ae649a96000-2ae649a97000 rw-p 00015000 08:04 67110698 /lib/libgcc_s.so.1 2ae649a97000-2ae649efd000 rw-p 00:00 0 2ae64c00-2ae64c021000 rw-p 00:00 0 2ae64c021000-2ae65000 ---p 00:00 0 7fffe5ad1000-7fffe5af3000 rw-p 00:00 0 [stack] 7fffe5b5c000-7fffe5b5d000 r-xp 00:00 0 [vdso] ff60-ff601000 r-xp 00:00 0 [vsyscall] --- I am also giving the case.inop file that I used, -- 375 1 number of k-points, first k-point -5.0 5.0 381 Emin, Emax for matrix elements, NBvalMAX XMCD 1 L23 6 number of choices (columns in *outmat): 2: hex or tetrag. case 1 2 3 4 5 6 OFF ON/OFF writes MME to unit 4 I hope you will help me solving this problem and I will provide any other file if needed. Thank you very much in advance. With kind regards, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130320/f64784ab/attachment.htm>
[Wien] OPTIC ERROR
Dear Prof Blaha and WIEN2k users, During OPTIC run I am having problem. I could not understand the source of it from userguide and also the previous mailing list so I decided to put it in mailing list. Hopefully you can help me solving this. I want to obtain XMCD for Fe2P (s.gr. 189). I ran "runsp_lapw -c -p ". And after converging the scf cycle, I initialized for SO, with magnetic direction along (0, 0, 1), and ran SO. "runsp_lapw -c -so", then changed, case.in2c, case.in1c, case.ksym, case.inc. Finally ran "runsp_lapw -so -c -s lapw1 -e lcore". Notice that, I ran normal scf cycle with '-p' tag but later without it, so that the necessary weight, vector, corewf files are generated. But putting the following case.inop --- 9 1 number of k-points, first k-point -5.0 5.0 380 Emin, Emax for matrix elements, NBvalMAX XMCD 1 L23 2 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 -- I got error while running, "x optic -c -so -up" -- module: Command not found. forrtl: severe (64): input conversion error, unit 35, file /home/mhgdroy/wiensample/sample/fe2p/xmcd/test1/sample1-so/sample1-so.corewfup Image PCRoutineLineSource opticc 004E9F8D Unknown Unknown Unknown opticc 004E8A95 Unknown Unknown Unknown opticc 00492AB0 Unknown Unknown Unknown opticc 0045217A Unknown Unknown Unknown opticc 00451970 Unknown Unknown Unknown opticc 004715B3 Unknown Unknown Unknown opticc 0046E96F Unknown Unknown Unknown opticc 0043C80A cor_mat_ 220 sph-UPcor_tmp.f opticc 0041DB25 MAIN__459 opmain.f opticc 0040362C Unknown Unknown Unknown libc.so.6 2B20F5692C8D Unknown Unknown Unknown opticc 00403529 Unknown Unknown Unknown I checked my case.corewfup file, it is properly written. Then where the error is coming from? Thank you very much in advance. With kind regards, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130314/65e0c0ff/attachment.htm>
[Wien] supercell warning
The problem is with the symmetry of the supercell you created. You must have chosen 2x1x1 or 1x1x2 supercell here. So you need to remember that after doubling the lattice parameters, the space group and point group symmetries also changes. It means that while doing "sgroup" during initialization the program will find new spacegroup (which is not 225 anymore), and the wyckoff positions of the atoms in your unitcell will be classified under that spacegroup. That is why the multiplicity changes. Its of no harm to accept it as Prof Blaha suggested, or else you can rename all atoms with different index and can continue with space group P1 ( your multiplicity all other stuff will remain unchanged in that case). Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130309/eab40c0f/attachment.htm>
[Wien] Small question about XSPEC
Dear Prof Blaha and WIEN2k users, I have a small question regarding XAS using XSPEC. Using standard inputs I have been able to obtain ground state K-edge and L-edge XAS. At the next step I wanted to incorporate core-holes in my calculation. So for that I created supercell (2x2x1). The first atom (Fe) in my structure has core electrons as specified in case.inc: - 5 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) - If I want to obtain K-edge of 1st atom, I just need to remove 1 electron from 1s level of the 1st atom. But my question is how can I modify case.inc for obtaining L23 edge of the 1st atom? I mean, from which line should I remove the electron (the 4th or the 5th line of case.inc) from 2p1/2 or 2p3/2? Thank you very much in advance for your kind help. With regards, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130308/14b9e2b3/attachment.htm>
[Wien] Symmetso-error
Dear Prof Blaha, Thank you very much for pointing out my mistake. Yes, just replacing P by H resolves this problem. Also, replacing 120 by 120.1 can also avoid the error, but not desirable. With kind regards Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130222/0b28aea9/attachment.htm>
[Wien] Symmetso-error
0041E73C Unknown Unknown Unknown kgen 004038B3 MAIN__161 main.f kgen 004034FC Unknown Unknown Unknown libc.so.6 2B34A08C0C8D Unknown Unknown Unknown kgen 004033F9 Unknown Unknown Unknown >>> Stop error >>> ---------- Thank you very much in advance, Waiting for your reply. With Kind regards, Prasenjit Roy Radboud University Nijmegen -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/4d2a8554/attachment.htm>
[Wien] Symmetso-error
Dear WIEN2k users and Prof Blaha, I recently upgraded from Wien11.1 to 12.1. My aim is to complete XMCD calculation. The system is Fe2P(magnetic), having hexagonal structure, 9 atoms in unitcell. Space group is 1_P1, (I made all 9 atoms non-equivalent) and 2 symmetry operations as shown below: 2 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0-1 0. 1 1 0 0 0. 0 1 0 0. 0 0 1 0. 2 With WIEN12.1, before running the SCF-cycle, I first run: "init_lapw", and then "initso_lapw". Although init_lapw completes without error, "symmetso" gives error: "ERROR: negative position in rstruc. Please report". This is probably because, the position in case.outputs are negative for 3 atoms. I tried to initialize the same case.struct with WIEN11.1. But there, "init_lapw" itself fails, with an empty case.in2c file. case.struct also get deleted. So the problem is, without "initso_lapw" we can not do spin-orbit calculation for system with space-group 1. And without SO-calculation, we can not complete XMCD calculation. Similar problem was raised here ( http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130123/0ce1abcc/attachment.htm)Your suggestions needed. Thank you very much in advance. With regards, Prasenjit Roy Radboud University Nijmegen -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130220/da9a15ea/attachment.html>
[Wien] Questions regarding xspec and optic
Dear WIEN2K users and Prof Blaha, Thank you very much for your useful discussion. Following your suggestion, I calculated XAS spectra successfully. But the problem with XMCD still remains. The Problems are arranged with numbering again (N.B. the magnetization direction is along z-axis. So it possibly has no problem with WIEN 11.1) 1). After 'init_lapw' and 'initso_lapw' and changing IPRINT=1 in *.inc, I ran the command, "runsp_lapw -so -c -p -cc 0.0005 -ec 0.5". With 2 nodes. Although the case.vectorsoup_xx files were written, why case.vectorsoup file is empty? I can only get the file without using -p tag and 1 node. Why? 2). Then I changed case.in2c and ran "runsp_lapw -so -c -s lapw1 -e lcore -p". Edited case.inop like below: (N.B. the crystal has only 2 symmetries, Identity and reflection along z, with s.grp - P1) --case.inop- 343 1 number of k-points, first k-point -5.0 4.0 120 Emin, Emax for matrix elements, NBvalMAX XMCD 1K 6 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 2 Re yy 3 Re zz 7 Im xy 8 Im xz 9 Im yz ON1 ON/OFF writes MME to unit 4 1 --- 2). The 'case.mat_diagup' was empty before optic calculation. After running "x opticc -up -so -p", 'case.symmatup', 'case.symmat2up' were empty. Only 'case.symmat1up' was written. Why? This is the reason why X Joint in the later step giving error. the input of joint looks like: --case.injoint 1 234 234 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd eV : output units eV / ryd / cm-1 4: SWITCH 2: NUMBER OF COLUMNS 0.1 0.1 0.3: BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) SWITCH: 0...JOINTDOS FOR EACH BAND COMBINATION 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS 2...DOS FOR EACH BAND 3...DOS AS SUM OVER ALL BANDS 4...Im(EPSILON) 5...Im(EPSILON) for each band combination 6...INTRABAND contributions 7...INTRABAND contributions including band analysis So my question is where did I made mistake or skipped some essential step(s). Thank you very much in advance. With Regards, Prasenjit Roy Radboud University Nijmegen -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130217/c5a1b9b4/attachment.htm>
[Wien] Questions regarding xspec and optic
Dear WIEN2k Users and Prof Blaha,
Thank you very much for your useful discussion. After
going
through the solutions given by you, I performed my calculations, and found
out the following things:
>*1. For XANES: If my structure file contains atoms with*>*
>multicplicity > 1 (in my case, 3), then after making the supercell*>* (1x1x2),
>if I remove one 1s electron from Fe1, it actually creating 3*>* core-holes
>instead of 1 (inside the supercell). So How should I create*>* the case.struct
>file at the first place?*
As Prof Blaha suggested, we need to make a unitcell with the atoms having
different indices.
>*2. For obtaining XANES without core-hole, { and also with*>*
>core-hole } do I need to create k-points over the whole BZ ( in chapter*>*
>8.16 of UG (pp 156), it is written that for X-ray ABS spectra,*>* eigenvalue
>must be calculated over whole BZ )?*
In XANES we do not need Kmesh over whole BZ. For XMCD we need it.
PS: don't worry about runsp_lapw in 11.1 or 12.1 and "complex". It
should be ok.
As Prof Blaha said, I did not find any problem with -c tag in 11.1. It
seems okay.
So, I calculated XAS spectra successfully. But the problem with XMCD still
remains. The Problems are arranged with numbering again. (N.B. the
magnetization direction is along z-axis. So it possibly has no problem with
WIEN 11.1)
1). After 'init_lapw' and 'initso_lapw' and changing IPRINT=1 in *.inc, I
ran the
command, "runsp_lapw -so -c -p -cc 0.0005 -ec 0.5". With 2 nodes.
Although
the case.vectorsoup_xx files were written, why case.vectorsoup file is
empty? I
can only get the file without using -p tag and 1 node. Why?
2). Then I changed case.in2c and ran "runsp_lapw -so -c -s lapw1 -e lcore
-p".
Edited case.inop like below: (N.B. the crystal has only 2 symmetries,
Identity
and reflection along z, with s.grp - P1)
--case.inop-
343 1 number of k-points, first k-point
-5.0 4.0 120 Emin, Emax for matrix elements, NBvalMAX
XMCD 1K
6 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
2 Re yy
3 Re zz
7 Im xy
8 Im xz
9 Im yz
ON1 ON/OFF writes MME to unit 4
1
---
2). The 'case.mat_diagup' was empty before optic calculation. After running
"x opticc -up -so -p", 'case.symmatup', 'case.symmat2up' were empty. Only
'case.symmat1up' was written. Why? This is the reason why X Joint in the
later step giving error.
the input of joint looks like:
--case.injoint
1 234 234 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0.0.00100 1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV : output units eV / ryd / cm-1
4: SWITCH
2: NUMBER OF COLUMNS
0.1 0.1 0.3: BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)
SWITCH:
0...JOINTDOS FOR EACH BAND COMBINATION
1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
2...DOS FOR EACH BAND
3...DOS AS SUM OVER ALL BANDS
4...Im(EPSILON)
5...Im(EPSILON) for each band combination
6...INTRABAND contributions
7...INTRABAND contributions including band analysis
--------
So my question is where did I made mistake or skipped some essential
step(s).
Thank you very much in advance.
With Regards,
Prasenjit Roy
Radboud University
Nijmegen
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[Wien] Questions regarding xspec and optic
Dear WIEN2k users and Prof. Blaha,
I am using WIEN11.1 version. While doing the XANES and
XMCD calculations I faced few problems, which I have arranged below. I
searched the mailing list, and also the
Exercise11.pdf<http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf>but
did not find the appropriate solution. My System is Fe2P, S.grp -
189. Metallic. Unitcell contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3 P(P1:
2c, P2:1b).
1. For XANES: If my structure file contains atoms with
multicplicity > 1 (in my case, 3), then after making the supercell (1x1x2),
if I remove one 1s electron from Fe1, it actually creating 3 core-holes
instead of 1 (inside the supercell). So How should I create the case.struct
file at the first place?
2. For obtaining XANES without core-hole, { and also with
core-hole } do I need to create k-points over the whole BZ ( in chapter
8.16 of UG (pp 156), it is written that for X-ray ABS spectra, eigenvalue
must be calculated over whole BZ )?
3. Is the Energy window in case.inxs depends on EMAX, NBANDS
in case.in1c?
4. For XMCD, I need only K-edge . Even for that should I do
SO calculation? If yes, as far as I understood, the lineup of steps will
look like this after creating the unit-cell,:: a) Init_lapw ; b)
Initso_lapw (or, symmetso -c ?); c) runsp_lapw -so ; d) x kgen -so ; e) put
FERMI in case.in2c ; f) runsp_lapw -so -c -s lapw1 -e lcore ; g) x opticc
-so -up ; h) x joint -up ; i) x kram -up .
For more accurate calculation, should I use
core-hole approach for XMCD, as suggested
here<http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf>
?
Thank you very much In Advance.
With Regards,
Prasenjit Roy
Radboud University
Nijmegen
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[Wien] Virual Crystal and Supercell
Dear Wien2K Users, I want to use virtual crystal approximation(VCA) for a very large system, so I applied it on a simple system [Ni(28)] to check whether everything is correct or not. To do that, I did the following steps. 1. Initialized the calculation with Ni(Z=28). 2. Changed Z to 28.15 3. Changed case.inst to: -- Ni Ar 3 3, 2,2.00 N 3, 2,2.00 N 3,-3,3.00 N 3,-3,1.30 N 4,-1,1.00 N 4,-1,0.85 N --- 4. Changed NE in case.in2* from 16 to 16.15 5. Run the spin polarized calculation. I also did a supercell calculation where the 2x2x2 supercell was containing 32 non equivalent Ni atoms. Then, I replaced 5 of them with Cu (Z=29) to make a 15% doped system. Next "x spacegroup" changed the spacegroup and reduced the number of symmetry operations. At last the scf calculation was performed and solution converged. The problem is, the density of states is reasonably different in these two above described cases. The density obtained from the VCA looks almost like the pure Ni DOS. Whereas that obtained from supercell approach is different. I need to know whether the ways of approach are correct or not in both cases. Should I consider the supercell approach more reliable over the VCA ? While constructing a supercell, is it needed to increase the number of k points also ? Thank you very much in advance for helping me. Prasenjit Roy Radboud University, Nijmegen -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120713/8de7bc9f/attachment.htm>
