[Wien] eigenfunction in WIEN2k
My question is about Bloch eigenfunction calculated by WIEN2k package. As I
know, the information of the eigenfunctions is saved in two files: case.almblm
and case.radwf: psi_nk(r):
when r is within some atomic sphere, psi_nk(r)=\sum_{lm}(A_{lm} u_l(r)+B_{lm}
u'_l(r))Y_{lm},
when r is within the intersitial region, psi_nk(r)=linear combination of plane
waves.
Then I numerically calculated the norm square of psi_nk: psi_nk|psi_nk, I
didn't get 1, and for different nk the result is different.
Thus is the eigenfunction, i.e. Bloch eigenfunction is not normalized in
WIEN2k?
Thnak you!
F.Tang,NJU,China
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Re: [Wien] [WIEN]about wave function in WIEN2k
I did it in the past and I could obtain values (very) close to 1.
A few hints:
-The psi_nk in the interstitial region are obtained by taking the
Fourier transform of the coefficients in case.vector.
-For the integration in the interstitial region you need to multiply
psi_nk^{*}*psi_nk by the step function.
If it can help I can send you the subroutine which was calculating
psi_nk|psi_nk, which was present in a very early version of the
Hartree-Fock module (SRC_hf).
F. Tran
On Fri, 6 Mar 2015, F.Tang wrote:
My question is about Bloch eigenfunction calculated by WIEN2k package.
As I know, the information of the eigenfunctions is saved in two files:
case.almblm and case.radwf:
psi_nk(r):
when r is within some atomic sphere, psi_nk(r)=\sum_{lm}(A_{lm} u_l(r)+B_{lm}
u'_l(r))Y_{lm},
when r is within the intersitial region, psi_nk(r)=linear combination of plane
waves.
Then I numerically calculated the norm square of psi_nk: psi_nk|psi_nk, I
didn't get 1,
and for different nk's the results are different.
Thus the eigenfunction, i.e. Bloch eigenfunction isn't normalized in WIEN2k?
Thank you!
F.Tang,NJU,China
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[Wien] temparature calculation
Dear wien 2k users, i have been working on thermoelectric material DyPdBi. experimentalist have reported that the compound is anti ferromagnetic and resistivity shows two different regime ,metallic at low temperature and semiconductor at high temperature. they have reported energy gap at 300K. in such cases how do i change temperature for abinitio calculation in wien 2k 13.1. ___ 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
Re: [Wien] Best RKmax
Yes, you can increase RKmax as far as you want. The question is: why would one want to do that ? On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote: Hello I'm using the last version of WIEN2k. And it is explained in the user guide that the best value of RKmax can be obtained by starting from the recommended minimal value and then increasing it in steps of eg. 0.5 until we get the point at which the energy start to increase again as a function of the used RKmax values. Also we have to note that the value of RKmax cannot be set arbitrarily large and can't be lager than 11. So my question is if I reached this value(Rkmax=11) and still don't have the expected behavior of the energy(the energy doesn't start to increase again)? can I use values larger than 11 in that case? Best regards Hannan ___ 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Best RKmax
To determine the suitable size of the basis set for the case that I'm calculating. Yes, you can increase RKmax as far as you want. The question is: why would one want to do that ? On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote: Hello I'm using the last version of WIEN2k. And it is explained in the user guide that the best value of RKmax can be obtained by starting from the recommended minimal value and then increasing it in steps of eg. 0.5 until we get the point at which the energy start to increase again as a function of the used RKmax values. Also we have to note that the value of RKmax cannot be set arbitrarily large and can't be lager than 11. So my question is if I reached this value(Rkmax=11) and still don't have the expected behavior of the energy(the energy doesn't start to increase again)? can I use values larger than 11 in that case? Best regards Hannan ___ 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.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] [WIEN]about wave function in WIEN2k
My question is about Bloch eigenfunction calculated by WIEN2k package.
As I know, the information of the eigenfunctions is saved in two files:
case.almblm and case.radwf:
psi_nk(r):
when r is within some atomic sphere, psi_nk(r)=\sum_{lm}(A_{lm} u_l(r)+B_{lm}
u'_l(r))Y_{lm},
when r is within the intersitial region, psi_nk(r)=linear combination of plane
waves.
Then I numerically calculated the norm square of psi_nk: psi_nk|psi_nk, I
didn't get 1,
and for different nk's the results are different.
Thus the eigenfunction, i.e. Bloch eigenfunction isn't normalized in WIEN2k?
Thank you!
F.Tang,NJU,China___
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] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?
Peter, Thank you very much. In case.scf2 you can find under the line :EPH and :EPL the mean energy of the P-s states. If they are not close to -0.73 (thats where you expand P-s), change the corresponding input value. For P-s, :EPL and :EPH are -1.34 and -0.43, mean of -0.89, fairly close to -0.73? Other than P-s they are not close. Al-s has -7.24, -0.34, mean of -3.79, case.in1 has -7.65. O-s has -1.21, -0.30, mean is -0.75, while case.in1 has -1.46. Similarly for Al-p and P-p. Do I need to change case.in1 for these? PS: If you are interested in Al-2p XPS you should do Slaters transition state ! Put Al 2p into the core and introduce HALF a core hole (compensated by a background) I had mostly read about a supercell with one full core hole. Some of these are certainly cells where I do not want to build a larger supercell than I have to. Is the HALF a core hole a better choice? Do I understand correctly that whether I use a HALF core-hole or a full one, I then do minimization of the ionic positions again? The user-guide says The energy cut-off specified in lstart during init lapw (usually -6.0 Ry) defines the separation into core- and band-states (the latter contain both, semicore and valence). How do I get the Al 2p state into the core? Do I have to change the cut-off and use .lcore, or is there some way to move just the Al 2p state into the core? PS There was no reply button in the archive except Reply via email. I could not find an answer as to how to reply to a post in either the Mail Archive FAQ, or the WIEN mail archive. Thanks, David --- At Thu, 05 Mar 2015 22:41:38 -0800, Peter Blaha wrote I think you have solved the problem very well. Due to the small P sphere and the fact, that P-s states are relatively high in energy, the two linearization energies must be quite well separated. (An alternative would have been to simply remove the second l=0 line for P and change to 3 lines only: 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 10.30 0.000 CONT 1 1 -8.83 0.001 STOP 1 0 -0.73 0.002 CONT 1 Two more checks towards the end of the scf cycle: In case.scf2 you can find under the line :EPH and :EPL the mean energy of the P-s states. If they are not close to -0.73 (thats where you expand P-s), change the corresponding input value. If the energy of the P-s states has gone down in energy at the end of the scf-cycles, you may checkout if you can go down with this second E-s input line from +6 back to 2.0 or even back to 0.3 (sometimes such problems are temporary). PS: If you are interested in Al-2p XPS you should do Slaters transition state ! Put Al 2p into the core and introduce HALF a core hole (compensated by a background). This gives much better core-eigenvalues that the plain DFT groundstate eigenvalues, typically lt. 1 % error as compared to 10 % error in comparison with experiment. In addition, final state screening effects are better accounted for. Am 06.03.2015 um 00:44 schrieb David Olmsted: Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem? WIEN2k_14.2 (Release 15/10/2014) Quad-Core AMD Opteron(tm) Processor 2378 Linux cluster Intel 11.1 compilers with mkl. The purpose of my computation is to compare predicted XPS spectra for Al 2p electon for different environments of the Al atom in the Al-P-O-H system. User: beginner! My first time using WEIN2k. Moderate amount of VASP work. Issue: ghostbands GGA-PBE, 48 atoms, K-mesh 6x6x4, no shift. Not spin-polarized. Initial cell and positions from relaxed GGA-PBE using VASP, same K-mesh. RMT from w2web StructGen (3% reduction) H 0.63 O 1.17 P 1.34 Al 1.72 RKmax 3.5 to get effective RKmax of 6.5 for O. rmt(min)*kmax =3.5 gmin = 11.1 gmax = 20.0 --- metavar_v.in0 TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) NR2V IFFT (R2V) 64 120 1081.00 1min IFFT-parameters, enhancement factor, iprint - For default -6 Ry cutoff for core states, charge was leaking out of RMT sphere for P 2p states. Final iteration in metavar_v.outputst: 14 350 14 1.85E-071.884765E+00 -8.645384E-01 -8.645386E-01 1.72E-07 -1.67E-081.707034E-011.707034E-01 1S -153.17082 -153.17082 2S -12.78682 -12.78682 2P* -9.19366 -9.19366 2P-9.12626 -9.12626 3S-1.02668 -1.02668 3P* -0.40735 -0.40735 3P-0.40342 -0.40342 Cutoff set to -9.2 Ry. (Also tried leaving it at -6.0 Ry and touching .lcore. Similar results.) === Question - === With the original case.in1 file, had messages for the P atom,
Re: [Wien] supercell calculation not converging
Dear Lyudmila and WIEN2k users, I have checked again upto 64 iterations. I am also sending the following as asked by you: [saurabh@saurabh FeU]$ grep :ENE *scf :ENE : *WARNING** TOTAL ENERGY IN Ry = -159089.39217626 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159086.09610878 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159085.32936007 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.21468382 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.48594698 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.87845963 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159089.01676980 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.70706329 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.62386635 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159090.02281261 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.32506291 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.76083777 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.93957126 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.38357283 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159091.15093521 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.93271198 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.17281432 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.19637849 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.49787852 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.68133554 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.15574792 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.20508811 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31031518 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.21978232 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.38466238 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29712324 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33311794 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29393245 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.35667366 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.30180829 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.26393691 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.30822985 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.87669413 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31124152 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34341363 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.89826789 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.29702820 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.88481686 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.71943133 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31318555 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31177923 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.73110585 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31221926 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.31977537 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.32276539 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33717281 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34003892 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.35024630 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33780843 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34748748 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34434571 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34328455 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92136281 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92127435 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.34231076 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.92218172 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75525562 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33716727 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33677992 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33732900 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33833102 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.91944540 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33649710 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75449134 [saurabh@saurabh FeU]$ grep :DIS *scf :DIS : CHARGE DISTANCE ( 1.3414096 for atom2 spin 2) 2.5776712 :DIS : CHARGE DISTANCE ( 1.2215741 for atom2 spin 2) 1.7740714 :DIS : CHARGE DISTANCE ( 0.8319822 for atom1 spin 2) 1.6414840 :DIS : CHARGE DISTANCE ( 1.7356160 for atom5 spin 2) 1.7393034 :DIS : CHARGE DISTANCE ( 1.6453278 for atom4 spin 2) 1.5403896 :DIS : CHARGE DISTANCE ( 2.1658827 for atom3 spin 2) 1.6180771 :DIS : CHARGE DISTANCE ( 1.4972598 for atom1 spin 2) 1.2023827 :DIS : CHARGE DISTANCE ( 3.9107567 for atom1 spin 1) 1.3653936 :DIS : CHARGE DISTANCE ( 2.0693849 for atom1 spin 2) 0.7523788 :DIS : CHARGE DISTANCE ( 3.1500201 for atom2 spin 2) 0.9551562 :DIS : CHARGE DISTANCE
Re: [Wien] supercell calculation not converging
On 06.03.2015 13:45, saurabh samant wrote: :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33833102 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.91944540 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33649710 :ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75449134 :DIS : CHARGE DISTANCE ( 1.3414096 for atom2 spin 2) 2.5776712 ... :DIS : CHARGE DISTANCE ( 0.3356179 for atom1 spin 2) 0.015 Well, you can see that there really exists a convergence which is rather slow, but not surprising, taking into account a large cell. 1) you are to know which *WARNING** there is? and if it can be neglected. 2) why there are jumps in energy, maybe it's because of the *WARNING**, or it is still low convergence, or, my opinion, that this can be because of only 1 k-point. Better make first iterations with a smaller RKmax, and later switch on higher one. You'll save time. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] Best RKmax
Hello I'm using the last version of WIEN2k. And it is explained in the user guide that the best value of RKmax can be obtained by starting from the recommended minimal value and then increasing it in steps of eg. 0.5 until we get the point at which the energy start to increase again as a function of the used RKmax values. Also we have to note that the value of RKmax cannot be set arbitrarily large and can't be lager than 11. So my question is if I reached this value(Rkmax=11) and still don't have the expected behavior of the energy(the energy doesn't start to increase again)? can I use values larger than 11 in that case? Best regards Hannan ___ 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] temparature calculation
On Fri, Mar 06, 2015 at 09:08:45PM +0530, Murugan Sundareswari wrote: Dear wien 2k users, i have been working on thermoelectric material DyPdBi. experimentalist have reported that the compound is anti ferromagnetic and resistivity shows two different regime ,metallic at low temperature and semiconductor at high temperature. they have reported energy gap at 300K. in such cases how do i change temperature for abinitio calculation in wien 2k 13.1. Muragan, 1) What you are asking is a problem of thermodynamics. You clearly need to learn some thermodynamics (classical? statistical?, probably both). 2) wien 2k provides you the total energy of your system and the vibrational properties of your system. The total energy is basically the internal energy. With the vibrational properties you recover a big component of the temperture. 3) To resume a complex sybject: learn some thermodynamics. Best regards, Dr. Víctor Luaña -- . .The hardest part in solving a problem is recognizing / `' \ its existence. Learning the causes CAN be the road to /(o)(o)\ the solution. /`. \/ .'\ -- ¿? / '`'` \ Lo mediocre es peor que lo bueno, pero también es peor | \'`'`/ | que lo malo, porque la mediocridad no es un grado, es una | |'`'`| | actitud \/`'`'`'\/ -- Jorge Wasenberg, 2015 ===(((==)))==+= !Dr.Víctor Luaña ! Mediocre is worse than ! Departamento de Química Física y Analítica ! good, but it is also ! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because ! e-mail: vic...@fluor.quimica.uniovi.es ! mediocrity is not a grade, ! phone: +34-985-103491 fax: +34-985-103125 ! it is an attitude ++ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) ___ 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] Best RKmax
A comment: I'm not familiar with your increase RKmax until the energy start to increase again. From what I have seen or read, you want to increase RKmax until the parameter you are interested in has converged. That parameter might be total energy, EEL spectrum intensity, or another parameter. For example, you might want to refer to Figure 1(b) in [1]. In the figure, it can be seen that the total energy decreases rapidly as RKmax increases from about 3.5 to 5.5 (i.e., has not converged). However, it can be seen that the total energy has converged at about -302.5 Ry for RKmax above 5.5. From this, they choose a suitable value of 7 for RKmax. I suspect because RKmax of say 6 was too close to the transition in energy (between non-convergence and convergence) and the slight increase in accuracy of the energy for RKmax greater than 7 looks like it was not worth the additional time needed to perform the calculations (i.e., the shown increase in time per scf cycle). [1] R. J. Nicholls and A. J. Scott, Practical approaches to the accurate modelling of EELS edges using density functional theory, J. Phys.: Conf. Ser. 126, 012038 (2008). http://dx.doi.org/10.1088/1742-6596/126/1/012038 On 3/6/2015 6:43 AM, hannan.sa...@uv.es wrote: To determine the suitable size of the basis set for the case that I'm calculating. Yes, you can increase RKmax as far as you want. The question is: why would one want to do that ? On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote: Hello I'm using the last version of WIEN2k. And it is explained in the user guide that the best value of RKmax can be obtained by starting from the recommended minimal value and then increasing it in steps of eg. 0.5 until we get the point at which the energy start to increase again as a function of the used RKmax values. Also we have to note that the value of RKmax cannot be set arbitrarily large and can't be lager than 11. So my question is if I reached this value(Rkmax=11) and still don't have the expected behavior of the energy(the energy doesn't start to increase again)? can I use values larger than 11 in that case? Best regards Hannan ___ 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] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?
There is a misunderstanding: No, don't take a mean energy. Check also the corresponding charge. When it is large, it is a major component and needs an energy parameter close to this energy. In case.scf2 you can find under the line :EPH and :EPL the mean energy of the P-s states. If they are not close to -0.73 (thats where you expand P-s), change the corresponding input value. For P-s, :EPL and :EPH are -1.34 and -0.43, mean of -0.89, fairly close to -0.73? Together with the large P-s charge in :EPL it tells you, that you should lower the P-s parameter in case.in1 to -1.34 Whether one sets in addition a second l=0 Eparameter in case.in1 depends on the E-separation between these EPL and EPH values, corresponding charges and the sphere radii (the larger the spheres: more probably yes). Here you have 0.9 Ry difference, but presumably the P-s charge in the upper E-window is very small and you have a very small spheres. Setting the two energies to those values might lead to ghostbands and at least at the beginning you moved one E-parameter up to +6 Ry. As I said previously, you may test it at the end and set the second Al-s line to 0.30 (no search), so that the actual E-parameter will be EF+0.2 Other than P-s they are not close. Al-s has -7.24, -0.34, mean of -3.79, case.in1 has -7.65. O-s has -1.21, -0.30, mean is -0.75, while case.in1 has -1.46. Similarly for Al-p and P-p. Again, there should be l=0 E-parameters close to -7.24 and 1.21, respectively. In addition there should be definitely a second Al-s line at 0.30, since there are real Al 3s states in the valence region. I had mostly read about a supercell with one full core hole. Some of these are certainly cells where I do not want to build a larger supercell than I have to. Is the HALF a core hole a better choice? Are you interested in XPS or in XAS. This is a VERY different process where the excited electron leave the bulk or stays whithin the bulk. For XPS you are interested just in ONE number (Al-2p ionizationpotential) and Slaters transition state concept with half a core hole applies. For XAS you want to simulate a spectrum for a system with one core hole and an additional e- in the valence band. Use (at least for insulators) a full core hole. Do I understand correctly that whether I use a HALF core-hole or a full one, I then do minimization of the ionic positions again? No. Electronic spectroscopy is a very fast process and the ions have no time to move around. The user-guide says The energy cut-off specified in lstart during init lapw (usually -6.0 Ry) defines the separation into core- and band-states (the latter contain both, semicore and valence). How do I get the Al 2p state into the core? Do I have to change the cut-off and use .lcore, or is there some way to move just the Al 2p state into the core? Besides an Energy (-X Ry), you can also specify a charge localization criterium (like 0.999), which will put all states with less charge inside sphere as valence. Checkout case.outputst to see how much charge each state has inside sphere: E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -3.801989 -3.785331 1.00 1.000.9922 F 2S -0.236724 -0.003329 1.00 0.000.0675 F PS There was no reply button in the archive except Reply via email. I could not find an answer as to how to reply to a post in either the Mail Archive FAQ, or the WIEN mail archive. Thanks, David --- At Thu, 05 Mar 2015 22:41:38 -0800, Peter Blaha wrote I think you have solved the problem very well. Due to the small P sphere and the fact, that P-s states are relatively high in energy, the two linearization energies must be quite well separated. (An alternative would have been to simply remove the second l=0 line for P and change to 3 lines only: 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 10.30 0.000 CONT 1 1 -8.83 0.001 STOP 1 0 -0.73 0.002 CONT 1 Two more checks towards the end of the scf cycle: In case.scf2 you can find under the line :EPH and :EPL the mean energy of the P-s states. If they are not close to -0.73 (thats where you expand P-s), change the corresponding input value. If the energy of the P-s states has gone down in energy at the end of the scf-cycles, you may checkout if you can go down with this second E-s input line from +6 back to 2.0 or even back to 0.3 (sometimes such problems are temporary). PS: If you are interested in Al-2p XPS you should do Slaters transition state ! Put Al 2p into the core and introduce HALF a core hole (compensated by a background). This gives much better core-eigenvalues that the plain DFT groundstate eigenvalues, typically lt. 1 % error as compared to 10 % error in comparison with experiment. In addition, final state screening effects are better accounted for. Am 06.03.2015 um 00:44 schrieb David
