Re: [Wien] L'approximation MBJ
Ce sont quelques articles sur MBJ: http://publik.tuwien.ac.at/files/PubDat_175662.pdf http://publik.tuwien.ac.at/files/PubDat_197196.pdf http://publik.tuwien.ac.at/files/PubDat_207439.pdf http://prb.aps.org/abstract/PRB/v82/i20/e205102 http://prb.aps.org/abstract/PRB/v87/i7/e075121 http://prb.aps.org/abstract/PRB/v87/i7/e075121 http://link.aip.org/link/doi/10.1063/1.4798706 et le guide de l'utilisateur: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf On Tue, 2 Jul 2013, Sameh noui wrote: SVP je cherche des documents sur l'approximation MBJ ___ 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] Exchange functional
Hi, with wien2k it is possible to do calculations with a functional which is similar (but not exactly the same) to the Sx-LDA functional of Bylander and Kleinman [PRB 41, 7868 (1990)]. To do such calculations you have to follow the steps explained in pages 50-54 and 104-106 of the userguide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf In your case you have to choose: indxc=5 in case.in0 indxc=51 in case.in0_grr alpha=1 in case.inhf The screening parameter lambda is calculated automatically in the Sx-LDA functional, but not in wien2k where it is a parameter chosen by the user (in case.inhf). Be aware that calculations using the Hartree-Fock exchange (e.g., Sx-LDA) are between 1 and 3 orders of magnitude more expensive than LDA/GGA calculations. F. Tran On Tue, 2 Jul 2013, wasim raja Mondal wrote: Dear wien2k experts I want to use Sx-LDA functional for my calculation. May I know this functional is available in wien2k and if yes what is the number for that. Regards wasim ___ 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] How to use LDA+U
http://prb.aps.org/abstract/PRB/v71/i3/e035105 http://prb.aps.org/abstract/PRB/v79/i3/e035103 On Tue, 2 Jul 2013, Yasir Ali wrote: Hi. I need to know how to use LDA+U method for exchange and correlation and when it is suitable to use? Regards: Yasir Ali___ 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] kinetic energy in WIEN2k
Yes, but not by default. In the 1st line of case.in0 you have to replace TOT by KXC. Then, in case.scf the kinetic energy corresponds to the keyword :EKIN. Be aware that the value is wrong when LDA+U is used. F. Tran On Tue, 9 Jul 2013, Yundi Quan wrote: Does WIEN2k_12 write kinetic energy term in case.scf file? Yundi ___ 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] XCPOT = 99 is available?
Hi, during initialization (init_lapw), these are the functionals listed in vxclm2.f from SRC_lstart (and not SRC_lapw0) that can be used. But, after the initialization is finished you can select any functional you want in case.in0 (e.g., 99) before starting scf. F. Tran On Thu, 11 Jul 2013, Chang-Jong Kang wrote: Dear Prof. Blaha and Wien2k users, I found that some exchange-correlation functionals are available but init_lapw dose not show them. The list of them is in the vxclm2.f source file in SRC_lapw0. Among them, IGRAD = 99 is Exc and Vxc = 0. I tried the # 99, x lstart error happened. When I again initialized it with XCPOT = 5 (LSDA) and then changed XCPOT to 99, x lapw0 error happened. My question is, how to use XCPOT # 99 (Exc and Vxc = 0). Is there any trick to use it? Regards, Chang-Jong Kang ___ 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] XCPOT = 99 is available?
Send us the file xcpot1.f. On Thu, 11 Jul 2013, Chang-Jong Kang wrote: Dear Prof. Blaha and Tran, Thank you for replying. During initialization, I selected LSDA functional, and then I changed from 5 to 99 in case.in0 file. When I started scf loop, the following error message appeared; = forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw0 00492537 xcpot1_ 463 xcpot1.f lapw0 0044AE66 MAIN__ 1865 lapw0.F lapw0 00403B6C Unknown Unknown Unknown libc.so.6 0036B581ECDD Unknown Unknown Unknown lapw0 00403A69 Unknown Unknown Unknown 13.408u 8.895s 0:22.53 98.9%0+0k 184+128io 2pf+0w error: command /WIEN2k_12/lapw0para lapw0.def failed = As you mentioned, it ran without any error, but in my case, the above lapw0 error always happened. How could I settle it? Many thanks, Chang-Jong Kang On Thu, Jul 11, 2013 at 5:59 PM, t...@theochem.tuwien.ac.at wrote: Hi, during initialization (init_lapw), these are the functionals listed in vxclm2.f from SRC_lstart (and not SRC_lapw0) that can be used. But, after the initialization is finished you can select any functional you want in case.in0 (e.g., 99) before starting scf. F. Tran On Thu, 11 Jul 2013, Chang-Jong Kang wrote: Dear Prof. Blaha and Wien2k users, I found that some exchange-correlation functionals are available but init_lapw dose not show them. The list of them is in the vxclm2.f source file in SRC_lapw0. Among them, IGRAD = 99 is Exc and Vxc = 0. I tried the # 99, x lstart error happened. When I again initialized it with XCPOT = 5 (LSDA) and then changed XCPOT to 99, x lapw0 error happened. My question is, how to use XCPOT # 99 (Exc and Vxc = 0). Is there any trick to use it? Regards, Chang-Jong Kang ___ 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] HSE
No, but YS-PBE0 gives very similar results: http://prb.aps.org/abstract/PRB/v83/i23/e235118 On Fri, 12 Jul 2013, Yundi Quan wrote: Is it possible to use HSE functional in the latest verion? ___ 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] Confusion in Selecting proper value of Hubbard potential.
Hi, I have never heard that the proper value of U is the one when the band gap starts to decrease. Usually the value of U is chosen such that the calculated properties (e.g., band gap or magnetic moment) agree with experiment. F. Tran On Sat, 20 Jul 2013, Zaid wrote: Respected Users I am applying GGA+U technique to considered compounds. In order to select proper value of U for specific material, I am changing the value of U from 2eV to 10eV with a step of 1eV. I was expecting that on increasing U value in the range 2-10eV, a value of U will appear where the corresponding band gap will start to decrease instead of increase. That value of U where the band gap start to decrease instead of rising will be the proper U value in the range 2-10eV. I my case the, every time I am getting increasing band gap values on increasing U value from 2-10eV with a step of 1eV. Band gap does not decrease in the range 2-10eV. Should I increase the range ? May anyone suggest that whether my practice of finding U value is right ? If not how can I find proper value of U for specific compound ? Thank you very much Best Regards Zaid ___ 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] Confusion in Selecting proper value of Hubbard potential.
You can try larger U to see what happens, but values above 10 or 12 eV start to be unphysical in solids. Also, the more the top of the valence band or bottom of conduction band has an important contribution not coming from the d or f electrons (e.g., oxygen-p), the less GGA+U will be efficient to adjust the band gap. GGA+U does not always solve problems in stronlgy correlated systems. As mentioned by Hong Jiang, you should maybe consider other methods. F. Tran On Sat, 20 Jul 2013, Zaid wrote: Dear Sir H. Jiang I implemented GGA+U to my considered compound, keeping in mind that GGA+U is valuable for compounds having strongly correlated system (like in d and f orbitals). But My problem is regarding the selection of U value. Experimental band gap for my compound is 2.0eV. The maximum band gap on increasing U value for my calculation is 1.117eV at 10 eV. So, should I increase U value beyond 10eV ? Untill now from my literature review, the value of U is less than 10 eV. Secondly, if suppose a compound has not been studied experimentally then how we choose calue of U ? Kindly guide. Best regards Zaid On Sat, Jul 20, 2013 at 2:31 PM, Hong Jiang jiang...@googlemail.com wrote: Hi, The Hubbard U correction in LDA/GGA+U is to correct the failure of LDA/GGA to describe localized d- or f-states. Therefore LDA/GGA+U is able to give an accurate band gap only if the band gap of your system happens to be of d-d or f-f character, which, however, not the case for most systems (see, e.g. H. Jiang, et al. *Phys. Rev. B* *82*, 045108 (2010)).http://prb.aps.org/abstract/PRB/v82/i4/e045108 To obtain accurate band gaps, you can try * modified Becke-Johnson, ( F. Tran and P. Blaha, Phys. Rev. Lett. *102*, 226401 (2009)http://link.aip.org/link/?l_creator=getabs-normal1l_dir=FWDl_rel=CITESfrom_key=JCPSA60001381313411501from_keyType=CVIPSfrom_loc=AIPto_j=PRLTAOto_v=102to_p=226401to_loc=APSto_url=http%3A%2F%2Flink.aps.org%2Fabstract%2FPRL%2Fv102%2Fe226401; H. Jiang (J. Chem. Phys. *134*, 134115(2013)http://dx.doi.org/10.1063/1.4798706) * hybrid functionals, (F. Tran and P. Blaha, Phys. Rev. B 83, 235118 (2011) http://dx.doi.org/10.1103/PhysRevB.83.235118) * GW (if your system is not very big). (H. Jiang et al. Computer Phys. Commun.,*184*, 348(2013) http://dx.doi.org/10.1016/j.cpc.2012.09.018). Hong 于 2013/7/20 14:03, Zaid 写道: Dear Sir, you are right. Experimental band gap for my compound is 2.0eV. The maximum band gap on increasing U value for my calculation is 1.117eV at 10 eV. So, should I increase U value beyond 10eV ? Untill now from my literature review, the value of U is less than 10 eV. Secondly, if suppose a compound has not been studied experimentally then how we choose calue of U ? Thank you Zaid On Sat, Jul 20, 2013 at 1:48 PM, t...@theochem.tuwien.ac.at wrote: Hi, I have never heard that the proper value of U is the one when the band gap starts to decrease. Usually the value of U is chosen such that the calculated properties (e.g., band gap or magnetic moment) agree with experiment. F. Tran On Sat, 20 Jul 2013, Zaid wrote: Respected Users I am applying GGA+U technique to considered compounds. In order to select proper value of U for specific material, I am changing the value of U from 2eV to 10eV with a step of 1eV. I was expecting that on increasing U value in the range 2-10eV, a value of U will appear where the corresponding band gap will start to decrease instead of increase. That value of U where the band gap start to decrease instead of rising will be the proper U value in the range 2-10eV. I my case the, every time I am getting increasing band gap values on increasing U value from 2-10eV with a step of 1eV. Band gap does not decrease in the range 2-10eV. Should I increase the range ? May anyone suggest that whether my practice of finding U value is right ? If not how can I find proper value of U for specific compound ? Thank you very much Best Regards Zaid ___ 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 listw...@zeus.theochem.tuwien.ac.athttp://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] Rkmax
Hi, When you choose RKMAX, then K is given by RKMAX/RMT, but since K can take only some particular value (K is not a continuous variable) then the one closest (or maybe the next larger?) to RKMAX/RMT is used. This value is multiplied by RMT to give :RKM. If you are lucky then RKMAX/RMT will be equal (or very closely equal) to an allowed value of K. F. Tran On Fri, 26 Jul 2013, Francisco Garcia wrote: Dear users, I would like to know why rkmax is sometimes slightly reduced in case.scf compared to the value in case.in1(c). E.g, grep :RKM in case.scf is 7.97 but rkmax is 8 in case.in1(c). Sometimes the values match exactly. Thank 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
Re: [Wien] DOS with GGA+U and SO
If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly after SCF (x lapw2 -qtl -up -so, x qtl -up -so). The position of the f-bands comes out different in DOS and different in band-structure calculation (which I perform after DOS calculation). I suspect either that SO is not on when calculating DOS... It would help me if an expert could list the correct sequence of programs after SCF to obtain the correct DOS with GGA+U and SO. Regards, Lukasz ___ 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] how to extract and plot the spin-charge density
Hi, You can use XCrysDen, see page 188 of the user's guide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf or run yourself lapw5 (see page 144 of the UG) and then use a software to plot the data in case.rho F. Tran On Sat, 3 Aug 2013, Madhav Ghimire wrote: Dear wien experts and users, I am interested to plot the iso-surface spin charge density using the wien2k calculated data. Using the scf file I fail to plot the iso-surface of spin-charge density. Does someone familiar on (i) how to extract the information of spin-charge density and from which file (ii) how to plot the iso-surface of spin-charge density I will be very glad for your help. Thanks in advance Best regards Madhav Ghimire -- MANA, Nano-System Theoretical Physics Unit NIMS, Tsukuba, Japan ___ 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] how to extract and plot the spin-charge density
yes it's ok On Mon, 5 Aug 2013, Madhav Ghimire wrote: Dear Tran, Thanks for your comment. In order to plot the spin-charge density, I still have some doubts in selecting the necessary appropriate file. After going through the userguide as you suggested, I have edited the corresponding files as shown below: (i) case.in5 -1 -1 0 4 # x, y, z, divisorof origin -1 3 0 4 # x, y, z, divisorof x-end 3 -1 0 4 # x, y, z, divisorof y-end 3 2 3 # number of shells 100 100# number of points in x and y dir, (ratio close to lenght ratio RHO # RHO|DIFF|OVER; ADD|SUB or blank TOT VAL NODEBUG # ANG|ATU; VAL|TOT; DEBUG|NODEBUG ORTHO # optional: ORHO|NONORTHO plotting directions (ii) lapw5.def 5 ,'sr2.in5c', 'old','formatted',0 6 ,'sr2.output5', 'unknown','formatted',0 8 ,'sr2.struct','old','formatted',0 9 ,'sr2.clmup','old','formatted',0 10,'sr2.tmp', 'unknown','unformatted',0 11,'sr2.clmdn', 'unknown','formatted',0 12,'sr2.sigma', 'unknown','formatted',0 20,'sr2.rho_onedim','unknown','formatted',0 21,'sr2.rho', 'unknown','formatted',0 Can you please confirm if (i) RHO and TOT in line 6 and 7 of case.in5c and (ii) replacement of case.clmvalup/dn of unit 9(11) with case.clmup/dn of lapw5.def are correct for obtaining the spin-charge density. Thanks for your co-operation. Best regards Madhav On Sat, Aug 3, 2013 at 4:45 PM, t...@theochem.tuwien.ac.at wrote: Hi, You can use XCrysDen, see page 188 of the user's guide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf or run yourself lapw5 (see page 144 of the UG) and then use a software to plot the data in case.rho F. Tran On Sat, 3 Aug 2013, Madhav Ghimire wrote: Dear wien experts and users, I am interested to plot the iso-surface spin charge density using the wien2k calculated data. Using the scf file I fail to plot the iso-surface of spin-charge density. Does someone familiar on (i) how to extract the information of spin-charge density and from which file (ii) how to plot the iso-surface of spin-charge density I will be very glad for your help. Thanks in advance Best regards Madhav Ghimire -- MANA, Nano-System Theoretical Physics Unit NIMS, Tsukuba, Japan ___ 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 -- MANA, Nano-System Theoretical Physics Unit NIMS, Tsukuba, Japan ___ 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] Small problem with hybrid functionals
Dear WIEN2k users, I mention to those who intend to use hybrid functionals with WIEN2k_13, that they have to modify the last line of case.in0_grr (FFT parameters and enhancement factor) such that this line is the same as in case.in0. By default, in case.in0_grr the enhancement factor is 1, while it is usually 2 in case.in0. There was no such problem with WIEN2k_12 since case.in0_grr was created manually from case.in0. F. Tran ___ 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] run_bandplothf problem crash for HF
Dear Martin,
Actually, I don't exactly know what is the problem since it does not
happen to me. Maybe you can try to know what the messages Bareword ...
mean. Are you using a queueing system?
F. Tran
Date: Tue, 16 Jul 2013 07:51:21 +0200
From: Martin Gmitra martin.gmi...@gmail.com
Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] run_bandplothf problem crash for HF
Dear Wien2k users,
I am running spin-polarized calculations using YS-PBE0 with the latest
Wien2k release v13. Self-consistent calculations run smooth on 4 cores. For
the band calculations I asked 10 cores (.machines modified) invoking
run_bandplothf -p -up -redklist -qtl
Here is list of :log
Mon Jul 15 21:53:14 CEST 2013 (x) lapw1 -band -up -p
Tue Jul 16 00:53:26 CEST 2013 (x) hf -band -up -p -redklist
Tue Jul 16 00:53:37 CEST 2013 (x) sumhfpara -c -up -band -d
Tue Jul 16 00:53:37 CEST 2013 (x) lapw2 -hf -band -up -qtl
After successful lapw1 -band -up -p there is the following std output
(repeated 10 times, giving here non redundant info)
Bareword up not allowed while strict subs in use at (eval 1) line 1.
Bareword case not allowed while strict subs in use at (eval 1) line 1.
Bareword klist_band not allowed while strict subs in use at (eval 1)
line 1.
running HF in parallel mode
[1] 4791
OPEN FAILED
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) ...
localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_1 STATUS:
old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
. . .
localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_10 STATUS:
old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
Should not file id 16 uphf_*.def files (see uphf_1.def below) contain
case.klist_band_1 or x_lapw script create corresponding case.klist_* files?
4,'case.inhf', 'old','formatted',0
5,'case.in0','old','formatted',0
6,'case.outputhfup_1', 'unknown','formatted',0
7,'case.clmsum', 'old','formatted',0
8,'case.clmup','unknown','formatted',0
9,'case.in1c', 'old','formatted',0
10,'case.vectorup_1','old','unformatted',9000
11,'case.vectorhfup_old','old','unformatted',9000
12,'case.vectorhfup_1', 'unknown','unformatted',9000
14,'case.r2v_grr','old','formatted',0
15,'case.klist_fbz', 'old','formatted',0
16,'case.klist_1', 'old','formatted',0
17,'case.outputkgenhf', 'old','formatted',0
19,'case.clmcorup','old','formatted',0
20,'case.struct', 'old','formatted',0
21,'case.scfhfup_1', 'unknown','formatted',0
26,'case.weighhfup', 'old','unformatted',0
28,'case.inc','old','formatted',0
29,'case.corewfup','old','formatted',0
31,'case.energyhfup_1', 'unknown','formatted',0
32,'case.vspup', 'old','formatted',0
33,'case.vspup_old', 'old','formatted',0
40,'case.klist_band_1' ,'unknown','formatted',0
45,'case.para' ,'unknown','formatted',0
46,'case.klist_rfbz' ,'unknown','formatted',0
Best regards,
Martin Gmitra
Uni Regensburg
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Re: [Wien] FeO
Hi, If you are considering the ground-state of FeO which is antiferromagnetic (AFII) you need a unit cell which contains two formula units. I attached such a struct file. It would be good to try to understand it. F. Tran On Thu, 8 Aug 2013, Antonio Vanderlei dos Santos - Fisica wrote: dear users I'm working with the oxide FeO. Could someone tell me the unitary cell of this compound. Dr Antonio FeO_AFII R LATTICE,NONEQUIV.ATOMS: 3166_R-3m MODE OF CALC=RELA unit=ang 5.791258 5.791258 28.371255 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Fe1NPT= 781 R0=0.5000 RMT=2.1600 Z: 26.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Fe2NPT= 781 R0=0.5000 RMT=2.1600 Z: 26.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ATOM 3: X=0.2500 Y=0.2500 Z=0.2500 MULT= 2 ISPLIT= 8 ATOM 3:X= 0.7500 Y=0.7500 Z=0.7500 O NPT= 781 R0=0.0001 RMT=1.9100 Z: 8.0 LOCAL ROT MATRIX:0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0 NUMBER OF SYMMETRY OPERATIONS ___ 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] about c in TB-mBJ for open structures
Hi, The mBJ potential can certainly not be used for systems with infinite vacuum (e.g., isolated molecule, surface), but for open structures the results can (maybe) still be ok without fixing c to some value (I have not tried myself, but maybe there is already results in the literature on open structures). If the gaps that you obtained without fixing c are not completely wrong, then I do not see any reason to fix c from a previous calculation. Also, there is no reason to fix c to the one obtained with graphite and not another solid. The procedure you mentioned looks ok. F. Tran On Thu, 15 Aug 2013, Fabiana Da Pieve wrote: Dear wien2k developers and users I am checking the performance of Tran-Blaha mBJ with respect to GW (non self consistent, for the moment) for some organic crystals (quite open structures). For some of them the improvement with respect to LDA (my starting point for G0W0) is good, for some others it is still pretty good but I would like to have a better result. Prof. Blaha suggested sometime ago to use the c parameter from bulk graphite, since the scf calculation of the c parameter of TB-mBJ in suh open structures could have not so much sense. I am using Wien2k_11.1. Could you please confirm that the procedure I am going to use (reported here below) is correct ? (I just want a confirmation of what I read in the manual for this version at page 50, or IF THERE IS SOMETHING MORE THAT I SHOULD DO and that I did not catch from the manual). I will do a bulk calculation for graphite, then take the graphite.grr file, copy it into the orgcrystal.grr ; then I will cancel the orgcrystal.in0_grr file and then I will run finally the mBJ self consistent run. The value inside the .grr file (which will be indeed the one corresponding to bulk graphite) will be read by the scf mBJ run. (sorry to ask, but my contract finishes soon and I cannot allow myself to do stupid errors...) Thank you very much Fabiana VUB, Free University of Brussels ___ 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] need clarification on changes in spin magnetic moment in cell after SCF run
If the total magnetic moment appears/disappears during geometry optimization, it means that you are close to a non-magnetic/magnetic phase transition. It can happen that a functional does not give the correct magnetic phase. The sign of :MMTOT has no physical meaning. What is important is to compare the signs of the magnetic moments in the spheres (:MMI00). F. Tran On Thu, 15 Aug 2013, venkatesh chandragiri wrote: Dear Sir, I did the calculations on 225 space group compounds as regular methodology in Wien2k such as running volume optimization and Force minimization before going to the final SCF. I have few doubts on the results that i have obtain as written below 1. I found that total magnetic moment of my structure is 0 uB (Bohr magnetron) which is predicted for my case. But, whenever working with run scf by taking Force optimized case.struct file, i got increased total magnetic moment to -0.00168 uB. So, why this increase in magnetic moment happens, Is there ant correction to be done..? 2. As i already done scf calculations while doing Force minimization, can i use this case.scf file for my further property estimations like..DOS, magnetic moment, band structure and optical properties...etc.? (Because this struct file have total magnetic moment same as predicted). 3. I have got negative total magnetic moments for some structures, Is that means these structures have anti ferromagnetic ground state..? looking forward to your responses. thanks in advance regards, Ch. Venkatesh,C/o. Prof. V. Srinivas, Department of Physics Meteorology, IIT Kharagpur. ph: +919445909693 ___ 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] possible bugs in kgen after SOC
If your solid has a bcc or fcc unit cell, then it is normal, since the k points are expressed in terms of the cubic lattice vectors which are not the primitive ones. F. Tran On Thu, 15 Aug 2013, Guo-ping Zhang wrote: Dear Peter and wien users, I got a very strange list of k point with kgen after initso (with noaxial magnetization say, along (1,1,1) direction. Here is an example. My initization was done as usual (without using 0 division) and I also made true three divs are exactly same. | is larger than the div | v 1757 655 -3 36 4.0 1790 653 -1 36 4.0 1858 65 -13 36 4.0 1891 65 -35 36 4.0 2968 655 -1 36 4.0 3064 65 -15 36 4.0 1791 664 -2 36 4.0 1824 6620 36 2.0 1892 66 -24 36 4.0 3000 6640 36 2.0 1825 673 -1 36 4.0 1893 67 -13 36 4.0 1859 6820 36 2.0 This can not be right. When I checked the new structure file, I found symmetso did not produce a correct structure file. Instead, it reduces the number of symmetry operations. I would appreciare it if you could give me some hints how to resolve this issue. Thanks a lot! Best regards, Guoping ___ 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] need clarification on changes in spin magnetic moment in cell after SCF run
Sir, i have seen MMI of all spheres in the given structure. It is observed that some of the random spheres have negative moments with different amplitudes and the ot hers have positive magnetic moments of different amplitudes. what sort of magnetic nature this indicates...? can we call it as a Non-co-linear magnetic structure..? http://phy.ntnu.edu.tw/~changmc/Teach/SS/SS_note/chap12.pdf___ 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] possible bugs in kgen after SOC
The k-points in case.klist and the G-vectors in, e.g., case.clmsum are expressed the same way (cubic). I think that there is no transformation from cubic to primitive before doing calculations in the code. F. Tran On Fri, 16 Aug 2013, Guo-ping Zhang wrote: Thank you so much, Dr. Tran! Yes, my test case is fcc. I also verified that this does not happen for orthorhombic structures. However, do you know whether the wien code internally uses the cubic lattice vectors instead of primitive lattice vectors? It worries me since the klist's division is read into the code many times. Any comments on this? Thanks! Guoping On Fri, 16 Aug 2013, t...@theochem.tuwien.ac.at wrote: If your solid has a bcc or fcc unit cell, then it is normal, since the k points are expressed in terms of the cubic lattice vectors which are not the primitive ones. F. Tran On Thu, 15 Aug 2013, Guo-ping Zhang wrote: Dear Peter and wien users, I got a very strange list of k point with kgen after initso (with noaxial magnetization say, along (1,1,1) direction. Here is an example. My initization was done as usual (without using 0 division) and I also made true three divs are exactly same. | is larger than the div | v 1757 655 -3 36 4.0 1790 653 -1 36 4.0 1858 65 -13 36 4.0 1891 65 -35 36 4.0 2968 655 -1 36 4.0 3064 65 -15 36 4.0 1791 664 -2 36 4.0 1824 6620 36 2.0 1892 66 -24 36 4.0 3000 6640 36 2.0 1825 673 -1 36 4.0 1893 67 -13 36 4.0 1859 6820 36 2.0 This can not be right. When I checked the new structure file, I found symmetso did not produce a correct structure file. Instead, it reduces the number of symmetry operations. I would appreciare it if you could give me some hints how to resolve this issue. Thanks a lot! Best regards, Guoping ___ 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 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] Problem in Band Structue plot in wien2k
Maybe you forgot to replace 0. by the Fermi energy (:FER in Mn2FeSi.scf) in Mn2FeSi.insp. On Sat, 17 Aug 2013, vivek jain wrote: Dear Sir, I am running wien2k version on Ubuntu system. i am calculating for band structure of Mn2FeZ heusler alloys using PBE-GGA 96 approximation, Rmt*Kmax = 7.0 i give k-mesh point = 48 X lapw1 band up down calculation successfully run. but when using Commandline: x spaghetti -up following problem occured. Commandline: x spaghetti -up Program input is: number of k-points read in case.vector= 111 forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/nrl/WIEN2k/Mn2FeZ/Mn2FeSi/Mn2FeSi.insp Image PCRoutineLineSource spaghetti 080CECCF Unknown Unknown Unknown spaghetti 080CD9C5 Unknown Unknown Unknown spaghetti 080A94F1 Unknown Unknown Unknown spaghetti 0809630E Unknown Unknown Unknown spaghetti 08095B92 Unknown Unknown Unknown spaghetti 08076956 Unknown Unknown Unknown spaghetti 08055B89 inview_32 inview.f spaghetti 0805B6D2 MAIN__363 spag.f spaghetti 0804A104 Unknown Unknown Unknown libc.so.6 400A44D3 Unknown Unknown Unknown 0.0u 0.0s 0:00.02 100.0% 0+0k 0+48io 0pf+0w error: command /home/nrl/WIEN2k/spaghetti upspaghetti.def failed Continue with [FORM] -- Warm Regards, Vivek Kumar Jain 09413635180 ___ 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] the c parameter in TB-mBJ
Hi, I have not really observed a larger dependence of the mBJ results on the atomic radii than for a normal GGA calculation. But, just to remind you: the more the size of the basis set is large, the less the results will depend on the choice of the atomic radii RMT. F. Tran On Thu, 22 Aug 2013, Fabiana Da Pieve wrote: Dear Wien2k developers and users I am running several TB-mBJ calculations to be compared with some GW results for organic crystals. My aim is to plug the mBJ .vcould and .r2v into a code for resonant spectroscopies (if it comes out that mBJ describes well the electronic structure of the systems). The calculations are running and I see that indeed the GGA starting gap is *slowly* opening, very good sign. But I also would like to check what Prof. Blaha suggested some time ago, i.e. to use the c parameter from graphite, as the average of gradrho/rho might be ill-defined for my open structures. Now, for my open structures, I needed to choose a certain radius for the carbon atoms, which is different from the one that wien2k was suggesting when I constructed the .struct file from an .xsf file. So, when I launch the calculation for graphite (in order ot use the resulting c parameter also for my open structures), do I have to set the same radius I have chosen for the carbon atoms for my open structures, or leave it as it is chosen by Wien2k ? I think that in the APW method results should be in principle independent on the choice of the radius (I hope I am not totally wrong here), but I guess somehow it could influence gradrho/rho. Thank you very much Fabiana VUB, Free University of Brussels ___ 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 execution of hybrid functional calculation
I don't really know. Anyway, the execution of the hf module will take between 1 and 3 orders of magnitude more time than lapw1 and lapw2. Therefore, to run lapw1 and lapw2 for FBZ in parallel will barely change the total execution time. F. Tran On Sun, 1 Sep 2013, t...@theochem.tuwien.ac.at wrote: Hi, Thank you for your quick reply. No, with hybrid functionals the k-point parallelization is for the k-points in case.klist_ibz only. How about the fine-grained parallelization? I can put the $para to the lines for case.klist_fbz calculations. Does this cause some problems? Shinichi On 2013/09/01, at 17:31, tran at theochem.tuwien.ac.at wrote: Hi, No, with hybrid functionals the k-point parallelization is for the k-points in case.klist_ibz only. Another thing: If you start a hybrid calculation without case.vectorhf, case.energyhf and case.weighhf in your directory, then in order to generate these files, during the 1st iteration lapw1 and lapw2 will be executed one additional time compared to the next iterations. F. Tran On Sun, 1 Sep 2013, wrote: Dear WIEN2k users, I am trying to perform the hybrid functionals calculation with -hf of option like: $ runsp -hf -p. The version of WIEN2k is 13.1. With the -hf execution lapw1 and lapw2 with the FBZ-klist do not run in parallel mode, while the normal runsp runs in parallel mode (MPI/k-point), I checked the runsp script, and found that the lines for the calculations with FBZ-klist do not have the $para variable. We can not run the FBZ calculations with any parallel options? Thanks in advance, Shinichi Nishimura ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Error in mBJGGA
Hi, you have probably not selected the correct value for indxc in case.in0 or case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr. I guess that you did it correctly for 0.25 doping. F. Tran On Tue, 3 Sep 2013, Muhammad Sajjad wrote: Dear Wien2k users I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no error, but for 0.75 doping the following error is appearing. [msajjad@msajjad SCF75]$ runsp_lapw -cc 0.1 -in1new 2 -i 100 -NI forrtl: severe (24): end-of-file during read, unit 60, file /home/msajjad/3rdpaper/MgVTe/SCF75/SCF75.inhf Image PC Routine Line Source lapw0 005405AD Unknown Unknown Unknown lapw0 0053F0B5 Unknown Unknown Unknown lapw0 004DF760 Unknown Unknown Unknown lapw0 0049E7AA Unknown Unknown Unknown lapw0 0049DFA0 Unknown Unknown Unknown lapw0 004BDE9C Unknown Unknown Unknown lapw0 00441273 MAIN__ 255 lapw0.F lapw0 00403BAC Unknown Unknown Unknown libc.so.6 0034BF01ECDD Unknown Unknown Unknown lapw0 00403AA9 Unknown Unknown Unknown stop error Please help me to overcome this problem. With thanks M. Sajjad ___ 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] Why is the case.inorb file required for use in hybrid functionals
As DFT+U, the onsite hybrid functionals are implemented in the orb module, therefore case.inorb is necessary (to specify the fraction of Hartree-Fock exchange and to which electrons it is applied). But, you don't need to care about case.inorb and case.indm(c) since they are created automatically by the script runeece_lapw from case.ineece. F. Tran On Wed, 4 Sep 2013, Joshua Davis wrote: In the user-guide, it states that the case.inorb file is needed when using hybrid functionals. (option -eece). If I am using a hybrid functional, I shouldn't need a corrective U. Is the case.inorb file just used as place holder to invoke case.indm, the density matrix. Any help would be appreciated. -- Joshua D. Davis Graduate Assistant Department of Chemistry Michigan State University 578 S. Shaw Lane, room 432 East Lansing, MI 48824 - ___ 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] L -4
yes On Thu, 12 Sep 2013, John Rundgren wrote: Dear WIEN2k team, In case.clmsum and case.vcoul one finds designations like CLM(R) FOR L 4 M= 4 CLM(R) FOR L -4 M= 4 Does the second line mean CLM(R) FOR L 4 M= -4 ? John Rundgren / KTH ___ 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] L -4
Ah yes. I answered too fast. On Thu, 12 Sep 2013, Peter Blaha wrote: No. We expand the density in real spherical harmonics, which are linear combinations ofY_44 +/- Y_4-4 and these two combinations are labeled that way. There are papers by Kurki-Suonio, or see the UG (lapw2). On 09/12/2013 04:05 PM, John Rundgren wrote: Dear WIEN2k team, In case.clmsum and case.vcoul one finds designations like CLM(R) FOR L 4 M= 4 CLM(R) FOR L -4 M= 4 Does the second line mean CLM(R) FOR L 4 M= -4 ? John Rundgren / KTH ___ 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 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] GGA+U
I can see that your file case.inorb is named Pr3Si1.25Se7.inrob instead of Pr3Si1.25Se7.inorb. If this is not the problem, maybe you forgot to use the option -orb when executing runsp_lapw, which means that your 5 calculations are the same (check if the total energies are the same or different). Something not related: I don't understand why your files are called Pr3Si1.25Se7. Since there are 6 Pr, 4 Si and 14 Se, shouldn't it be Pr3Si2Se7? F. Tran On Sun, 15 Sep 2013, t...@theochem.tuwien.ac.at wrote: Dear users I run 5 tests for diffrent values of U parameters in GGA+U for Pr3Si1.25Se7 but in all cases f state of Pr is on Fermi level and there is no shift. Please help me whats wrong with my files. The crystal structure is complex so I set two files Pr3Si1.25Se7.indm and also make a copy with name Pr3Si1.25Se7.indmc. My input files are given Pr3Si1.25Se7.struct Pr3Si1.25Se7 H6173_P63 RELA 19.892777 19.892777 11.413194 90.00 90.00120.00 ATOM -1: X=0.23711794 Y=0.36583509 Z=0.73076334 MULT= 6 ISPLIT= 8 -1: X=0.87128286 Y=0.23711794 Z=0.23076334 -1: X=0.63416491 Y=0.87128286 Z=0.73076334 -1: X=0.76288206 Y=0.63416491 Z=0.23076334 -1: X=0.12871714 Y=0.76288206 Z=0.73076334 -1: X=0.36583509 Y=0.12871714 Z=0.23076334 Pr NPT= 781 R0=0.1000 RMT=2. Z: 59.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0.12656934 MULT= 2 ISPLIT= 4 -2: X=0. Y=0. Z=0.62656934 Si NPT= 781 R0=0.0001 RMT=2. Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.6667 Z=0.31368149 MULT= 2 ISPLIT= 4 -3: X=0.6667 Y=0. Z=0.81368149 Si NPT= 781 R0=0.0001 RMT=2. Z: 14.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0. Y=0.6667 Z=0.93548176 MULT= 2 ISPLIT= 4 -4: X=0.6667 Y=0. Z=0.43548176 Se NPT= 781 R0=0.5000 RMT=2. Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.90744747 Y=0.17074225 Z=0.71763298 MULT= 6 ISPLIT= 8 -5: X=0.73670522 Y=0.90744747 Z=0.21763298 -5: X=0.82925775 Y=0.73670522 Z=0.71763298 -5: X=0.09255253 Y=0.82925775 Z=0.21763298 -5: X=0.26329478 Y=0.09255253 Z=0.71763298 -5: X=0.17074225 Y=0.26329478 Z=0.21763298 Se NPT= 781 R0=0.5000 RMT=2. Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.41351132 Y=0.89624471 Z=0.46473424 MULT= 6 ISPLIT= 8 -6: X=0.51726661 Y=0.41351132 Z=0.96473424 -6: X=0.10375529 Y=0.51726661 Z=0.46473424 -6: X=0.58648868 Y=0.10375529 Z=0.96473424 -6: X=0.48273339 Y=0.58648868 Z=0.46473424 -6: X=0.89624471 Y=0.48273339 Z=0.96473424 Se NPT= 781 R0=0.5000 RMT=2. Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 6 NUMBER OF SYMMETRY OPERATIONS -1 1 0 0. -1 0 0 0. 0 0 1 0. 1 0-1 0 0. 1-1 0 0. 0 0 1 0. 2 1 0 0 0. 0 1 0 0. 0 0 1 0. 3 1-1 0 0. 1 0 0 0. 0 0 1 0.5000 4 -1 0 0 0. 0-1 0 0. 0 0 1 0.5000 5 0 1 0 0. -1 1 0 0. 0 0 1 0.5000 6 Pr3Si1.25Se7.indmc -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Pr3Si1.25Se7.inrob 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.59 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 ___ 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] restarting the TB-mBJ with a bigger mixing to speed up calculations
Hi, to stop a calculation properly you have to create a .stop file (with touch .stop) in the directory of your calculation. Wien2k will detect this file and stop the calculation a the end of the current iteration. Then, modify case.inm and restart the calculation as before. With mBJ, the energy converges very slowly, but does not diverge. If you think that :GAP is converged (and this is the only quantity that you need), maybe you don't really need to converge :ENE. F. Tran On Mon, 16 Sep 2013, Fabiana Da Pieve wrote: Dear Wien2k developers I have a very simple technical question on TB-mBJ calculations. I cannot allow myself to make any error as my contract runs only until the end of the month. I am running TB-mBJ calculations to be compared with GW. Doing grep GAP *scf* inside my TB-mBJ directory, I see that the calculation is proceeding well, the band gap is increasing, pretty going towards convergence and pretty going towards the GW result ; The command I am using for running such calculation is: run_lapw -p -I -cc 0.001 -ec 0.0001 -it -i 100 I have always obtained good results with such convergence criteria compared to experiments and to predictions from other (non all-electron) codes using PAW. however, if I do grep :ENE *scf* in such TB-mBJ directory, the total energy does not really seems to go towards convergence, or anyway it is too slow for the remaining time I have (but the energy does NOT oscillate, or diverge, which is good). From the usersguide (I am using wien2k-11), I see that it is advised to change at a certain point from a mixing factor 0.2 (the one I am using now) to 0.5 (which should increase the speed). Could you please tell me the DETAILED instructions to abort the calculation and restart it without breaking ANYTHING (i.e. restarting safely the calculations with mixing 0.5, from the very last scf step with mixing 0.2 completed before I kill my calculation) ?? Thank you very much in advance Fabiana VUB, Free University of Brussels ___ 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] restarting the TB-mBJ with a bigger mixing to speed up calculations
It should be ok. On Mon, 16 Sep 2013, Fabiana Da Pieve wrote: Dear Dr. Tran thank you very much for your answer. Well, I am not only interested in the gap, I want to check the performance of TB-mBJ also for the width of the valence and conduction region with respect to GW. So, I want to calculate the TB-mBJ band structure when my TB-mBJ SCF calculations is finished, to be compared with the GW band structure obtained by Wannierization. So, if I understand well, these are the things I have to do: - inside my directory touch .stop - I do not need to send qdel or scancel to the scheduler of my cluster, the code will detect the .stop file and automatically stops when the current iteration is finished. Right ? - When it has stopped, I change the mixing in case.inm to 0.5 - I restart the calculation with my command run_lapw -p -I -cc 0.001 -ec 0.0001 -it -i 100 ARE YOU SURE THAT THIS COMMAND DOES NOT NEED ANY MODIFICATION ? (sorry, but I really cannot allow myself to make any error) Thank you very much Fabiana 2013/9/16, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at: Hi, to stop a calculation properly you have to create a .stop file (with touch .stop) in the directory of your calculation. Wien2k will detect this file and stop the calculation a the end of the current iteration. Then, modify case.inm and restart the calculation as before. With mBJ, the energy converges very slowly, but does not diverge. If you think that :GAP is converged (and this is the only quantity that you need), maybe you don't really need to converge :ENE. F. Tran On Mon, 16 Sep 2013, Fabiana Da Pieve wrote: Dear Wien2k developers I have a very simple technical question on TB-mBJ calculations. I cannot allow myself to make any error as my contract runs only until the end of the month. I am running TB-mBJ calculations to be compared with GW. Doing grep GAP *scf* inside my TB-mBJ directory, I see that the calculation is proceeding well, the band gap is increasing, pretty going towards convergence and pretty going towards the GW result ; The command I am using for running such calculation is: run_lapw -p -I -cc 0.001 -ec 0.0001 -it -i 100 I have always obtained good results with such convergence criteria compared to experiments and to predictions from other (non all-electron) codes using PAW. however, if I do grep :ENE *scf* in such TB-mBJ directory, the total energy does not really seems to go towards convergence, or anyway it is too slow for the remaining time I have (but the energy does NOT oscillate, or diverge, which is good). From the usersguide (I am using wien2k-11), I see that it is advised to change at a certain point from a mixing factor 0.2 (the one I am using now) to 0.5 (which should increase the speed). Could you please tell me the DETAILED instructions to abort the calculation and restart it without breaking ANYTHING (i.e. restarting safely the calculations with mixing 0.5, from the very last scf step with mixing 0.2 completed before I kill my calculation) ?? Thank you very much in advance Fabiana VUB, Free University of Brussels ___ 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 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] gap with hybrid functional
Hi, For DOS calculation with full hybrid functionals you need to execute lapw2 and tetra with -hf: x lapw2 -qtl -hf (-up/dn) x tetra -hf (-up/dn) Maybe this was the problem. This is not explained in the users's guide, but we will add a paragraph about that soon. F. Tran On Wed, 18 Sep 2013, abdel Mar.. wrote: dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid functional. (1) with onsite B3PW91 (2) with full hybrid B3PW91 for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 3eV for (2) i have 2 values big one with grep GAP in the scf file ~ 3.4 eV small from total DOS plot ~ 0.8 eV can any one tell me please where this difference comes from for the same full hybrid functional and between on site and full hybrid functional? Regards M. ___ 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] re-initialization issue with mBJ on reducing RMT
Hi, Yes, it is better to reinitialize and run PBEsol again before switching to mBJ. F. Tran On Thu, 26 Sep 2013, Ushma Ahuja wrote: Dear Wien 2k users, I am working with Wien2k 12.1 for calculating electronic and optical properties of MoTeSe using a 1x1x2 supercell. Scf convergence with pbe-sol gga was successful and error free (I reduced the RMT by 5%) so I proceeded with mBJ calculations. While running the scf with mBJ potential, I got an error in LAPW1: Select: No energy limit found for atom2, L=0 Select: Ebottom 2.97919, Etop -200.000. Now I am trying to reduce the RMT more or change the energy between core and valence states to rectify this error. If I do that, do I need to reinitialize and run pbe sol again and then switch to mBJ calc? or can I directly re-initialize in some way for mBJ calc only? rgds Ushma Ahuja ML Sukhadia University Udaipur, India ___ 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] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration
(i) I don't know Sr2CoO4, but if Co1 and Co2 are inequivalent (e.g., they have a different environment), then maybe this is not surprising. (ii) SPIN MAGNETIC MOMENT IN CELL is the number of up-electrons minus the number of down-electrons. (iii) You can use instgen_lapw -ask to generate case.inst. Don't forget, before runsp_lapw - ..., to generate the electron density: x lstart x dstart x dstart -up x dstart -dn On Wed, 2 Oct 2013, Kalpana wrote: Dear wien-users, Using runsp_lapw -so I obtain the converged results for Sr2CoO4 doped with La to Sr-site: With U=4 eV for Co1 and Co2, I obtain their spin-moment as: :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 1.83531 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 2.60958 orbital moment as: :ORB001: ORBITAL MOMENT: 0.0 0.0 0.81759 PROJECTION ON M 0.81759 :ORB002: ORBITAL MOMENT: 0.0 0.0 0.76033 PROJECTION ON M 0.76033 total spin-moment in a cell is: :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942 My question here are: (i) Why Co1 having less spin-moment have larger orbital moment compared to Co2 (ii) When considering the GGA+U+SOC (spin-orbit coupling), I find that the results on spin-magnetic moment in a cell significantly changes with respect to GGA+U. For example, With GGA+U :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 5.00042 With GGA+U+SOC :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942 Could you please clarify if the SPIN MAGNETIC MOMENT IN CELL with GGA+U+SOC calculations is the effective moment or something else because if we add. (iii) I also could not understand how to create: (a) High-spin configuration (b) Intermediate spin configuration (c) Low-spin configuration from the given case.inst for Co atoms. Please help to generate this spin-configurations! For my studied system, the case.inst file of Co atoms looks like: Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,1.0 N Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,1.0 N I need your assistance to resolve these issues... Thanks Kalpana ___ 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] how to start an mBJ after a GGA calculation of the band structure and an unexplicable error
I don't know what can be the problem in your low parameters directory, but maybe a clean_lapw or running on another machine can help. In your high parameters directory, if case.klist is the proper file then you can do the preparatory steps for the mBJ as usual. F. Tran On Wed, 2 Oct 2013, Fabiana Da Pieve wrote: Dear Wien2k developers I am continuing my Tran-Blaha mBJ studies on a series of crystals, and most of them are proceeding fine (one has finished and compares well with GW). However, for one of them, I have a problem. I have two different sets of calculations for it: 1) one is done with quite high parameters (only at the GGA level) and it worked fine, I did the usual things (SCF,DOS and band structure). 2) Then I wanted to do the TB-mBJ, and I decided to RE-run (in a different directory) the preparatory GGA SCF cycle with lower parameters with respect to case 1). I do not know why, but this time the GGA runs fails, with the messages in the dayfile and in the error file that I report below. I have tried to re-initialize the calculation and re-run the calculation several times, but it always fails. Why it fails and why before it was working is unexplicable to me !! So: I said to myself, ok, let's forget about this low parameters calculation and let's run the mBJ on the very initial GGA run (with high parameters). However, in this directory I have calculated, as I said before, the GGA DOS and the GGA band structure, exactly in this order. The GGA band structure is done on a different number of k points with respect to the initial GGA SCF run. How can I start now an mBJ calculation in this directory ? Do I have to regenerate the klist file, as it was for the initial GGA run, and then maybe relaunch lapw1, before doing all the preparatory steps for the mBJ (i.e. create case.inm_vresp, set r2v in case.in0 and do run_lapw -NI -i 1) ??? (if you could explain things step by step it would be very helpful for me) Thank you very much for your help and patience Fabiana These are the errors I get for the low parameters GGA SCF run: in thedayfile: lapw2 -p(02:59:27) running LAPW2 in parallel mode ** LAPW2 crashed! error: command /data/home/lamoen/wien2k-11/lapw2para lapw2.def failed stop error and the message in the error file: cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory ___ 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] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration
As I said, :MMTOT is the number of up-electrons minus the number of down-electrons, which obviously means that orbital(L) is not included. If your system is an insulator, then :MMTOT is an integer (e.g., :MMTOT=23-18=5), but if it is a metal, then :MMTOT can be a non-integer (e.g., :MMTOT=22.8-18.2=4.6) because some bands are only partially filled. On Wed, 2 Oct 2013, Kalpana wrote: Dear Prof. Blaha and Tran, Thanks for your nice comment. Your reply to my first and third questions in clear now. However, I am still not clear to my first question. While performing the calculations for GGA+U and GGA+U+SOC, I obtained solutions of total spin-magnetic moemnts as below: With GGA+U :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 5.00042 With GGA+U+SOC :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942 (i) The MMTOT (Spin-magnetic moment) from GGA+U+SOC is 4.72942 not 5.00, which I suppose to be same or nearly equal because both are spin-magnetic moment in cell [without including spin-orbit coupling]. So, I am interested to know whether the SPIN MAGNETIC MOMENT in CELL for GGA+U+SOC should be read as an effective moment [i.e. spin(S) + orbital (L)] or something else. Additionally, if they are the actual SPIN MOMENT in GGA+U+SOC, why are their magnitude different with GGA+U because orbital-moment is not included. Can you please clarify my doubt again. Thanks Kalpana On Wed, Oct 2, 2013 at 9:36 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: (ii) When considering the GGA+U+SOC (spin-orbit coupling), I find that the results on spin-magnetic moment in a cell significantly changes with respect to GGA+U. For example, With GGA+U :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 5.00042 With GGA+U+SOC :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942 If you did not make any other mistake, it means that without SO you have probably an insulating state, while with SO you got a metal. Co Ar 3 3, 2,2.0 N 3, 2,2.0 N intermediate spin: low spin 3,-3,3.0 N 2.0 1.5 3,-3,0.0 N 1.0 1.5 4,-1,1.0 N 4,-1,1.0 N-- But there is NO guarantee, that these starting configurations yield the desired states. Evendually, you can manually modify the case.dmatup/dn files and run -orbc or for a FM you can use runfsm Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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] Error during mBJ calculation
Hi, The value in case.grr is the average of (grad rho)/rho in the unit cell. Apparently some nonsense large value is obtained. Using a smaller mixing factor in case.inm (e.g., 0.05) may help. F. Tran On Thu, 10 Oct 2013, Dileep Krishnan wrote: Dear users and developers, I am using mBJ calculation for NiCo2O4 with a mixed spinel and inverse spinel structure. The calculation is running fine for more than 20 cycles ( i have tried twice) and the stops with the lapw0 error Error in LAPW0 'LAPW0' - case.grr file not present, which is requred for mBJ The case.grr file actually is present but without any values but a line of asterics! I tried manually creating .grr file by inputting the grr28 value from the previous cycle. But when i run scf the line of asterics reappears and the program stops. lapw0 runs fine when i type the command 'x lapw0' without running 'lapw0 -grr'. I think 'lapw0 -grr' is writing the line of asterics corrupting the .grr file which lapw0 cannot read. If anyone knows a solution kindly help. - Dileep Krishnan c/o Dr. Ranjan Datta JNCASR, Jakkur Bangalore, India. ___ 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] RMT
Hi, In general, the more the basis set (RMT_min*K_max) is large, the more the results should be independent of the RMT. But in any case it is strongly recommended to compare results only when they were obtained with same parameters (e.g, RMT). For you case, you can use either the original RMT for the relaxed structure or the new RMT for the unrelaxed structure. On Tue, 15 Oct 2013, Salman Zarrini wrote: Dear Wien2k user, I would be appreciated if anybody could answer two below questions concerning to the muffin-tin radius(RMT): 1. The RMT should be usually reduced for some percent in surface relaxation(MSR1a) as we know, however, for a correct comparison of some physical properties(surface energy, work function...) between a relaxed and unrelaxed surface(to see the relaxation effects), if a new scf should be again done for the relaxed one with original RMT? 2. I was wonering if the physical properties (surface energy ...) of two different surfaces of a solid, let say Ni3B(110) and Ni3B(101), are comparable if different RMT have been used in their calculation? Best regards, Salman ___ 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] charged cell in screened hybrid (YS-PBE0)
Hi, Because of the way some loops are constructed it is not possible to calculate :EXC (exchange-correlation energy) or :AEXSL (exchange-only for hybrid multiplied by alpha (lapw0 -grr)) when the cell is charged. Some changes (not extensive) in the code would be necessary. In general it would be obviously better to have the possibility to run charged cell with hybrid. I will think about it. Concerning total energy versus N, in this article it is mentioned (if I'm not wrong) that for solids also semilocal functionals show piecewise linearity: http://dx.doi.org/10.1103/PhysRevLett.100.146401 F. Tran On Fri, 11 Oct 2013, Martin Gmitra wrote: Dear Wien2k users, I would like to perform charged cell calculations using YS-PBE0 hybrid functional. The lapw0 stoped with the message in case.output0_grr file: Charged cells AND E-tot decomposition not possible Is there a way to have charged cell calculations? The idea might be not correct, but I would like to check self-interaction error i.e. plotting total energy as a function of charged cell for different portion of Hartree-Fock in order to get straight lines connecting N-1, N and N+1 cases (N is the number of valence electrons). Could you please comment on the idea? Best regards, Martin Gmitra Uni Regensburg ___ 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] lapw0 hang with mbj calculation for slab
Hi, Most likely the problem is due to the Newton iteration procedure in brj.f which does not stop. Replace this subroutine by the one that I attached (it is based on an analytical representation of the solution). By the way, it is nonsense to calculate the average of grad rho/rho when there is vacuum. So, fix the value of c to the one obtained for the bulk. F. Tran On Fri, 18 Oct 2013, alpa dashora wrote: Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same topics. I have used the vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I have also increased the Rmt*Kmax up to 9 but still I am not able to solve my problem. Please suggest any other solution for this error or any other method to calculate the correct band gap. Thanks in advance. With kind regards, -- Alpa Dashora subroutine brj(rho,grho,g2rho,tau,vxbrj,ir) !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989). !A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). !E. Proynov, Z. Gan, and J. Kong, Chem. Phys. Lett. 455, 103 (2008). use xcparam implicit real*8(a-h,o-z) real*8 :: a(1:3), b(0:5), c(0:5), d(0:5), e(0:5), yp(0:5) save iint,isphere data iint/0/,isphere/0/ pi = 4d0*atan(1d0) vxbrj = 0d0 if (rho .gt. 1d-18) then tautf = (3d0/10d0)*(3d0*pi**2)**(2d0/3d0)*(2d0*rho)**(5d0/3d0) tauw = 0.125d0*grho*grho*2.d0/rho if (tau.lt.tauw) then tau_falsch=tau tau=tauw endif if (tau.eq.tauw .and. rho.lt.10.d0.and.ir.lt.900.and.isphere.eq.0) then print*,'sphere:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_falsch isphere=1 endif if (tau.eq.tauw .and. ir.gt.900.and.iint.lt.10) then print*,'int:rho,tauw,grho,g2rho',rho,tau,grho,g2rho,'tauwrong=',tau_falsch iint=iint+1 endif a(1) = 1.5255251812009530d0 a(2) = 0.4576575543602858d0 a(3) = 0.4292036732051034d0 c(0) = 0.7566445420735584d0 c(1) = -2.6363977871370960d0 c(2) = 5.4745159964232880d0 c(3) = -12.657308127108290d0 c(4) = 4.1250584725121360d0 c(5) = -30.425133957163840d0 b(0) = 0.4771976183772063d0 b(1) = -1.7799813494556270d0 b(2) = 3.8433841862302150d0 b(3) = -9.5912050880518490d0 b(4) = 2.1730180285916720d0 b(5) = -30.425133851603660d0 d(0) =0.4435009886795587d0 d(1) =0.58128653604457910d0 d(2) = 66.742764515940610d0 d(3) = 434.26780897229770d0 d(4) = 824.7765766052239000d0 d(5) = 1657.9652731582120d0 e(0) =0.3347285060926091d0 e(1) =0.47917931023971350d0 e(2) = 62.392268338574240d0 e(3) = 463.14816427938120d0 e(4) = 785.2360350104029000d0 e(5) = 1657.96296822327300d0 dd = tau - 0.25d0*grho**2/rho q = (g2rho - 1.6d0*dd)/6d0 if (abs(q) .gt. 1d-18) then y = (2d0/3d0)*pi**(2d0/3d0)*rho**(5d0/3d0)/q do i=0, 5 yp(i) = y**i enddo if (y .le. 0d0) then g = -atan(a(1)*y + a(2)) + a(3) p1 = sum(c(0:5)*yp(0:5)) p2 = sum(b(0:5)*yp(0:5)) elseif (y .gt. 0d0) then z = 2.085749716493756d0*y g = log(sqrt(1d0 + 1d0/z**2) + 1d0/z) + 2d0 p1 = sum(d(0:5)*yp(0:5)) p2 = sum(e(0:5)*yp(0:5)) endif if (abs(p2) .gt. 1d-18) then x = g*p1/p2 if (abs(x) .gt. 1d-18) then vxbrj = -2d0*pi**(1d0/3d0)*rho**(1d0/3d0)*exp(x/3d0)/x*(1d0 - exp(-x) - 0.5d0*x*exp(-x)) if (tau .ge. 0d0) then vxbrj = xcconst*vxbrj + (3d0*xcconst-2d0)*sqrt(5d0/12d0)/pi*sqrt(tau/rho) else vxbrj = xcconst*vxbrj - (3d0*xcconst-2d0)*sqrt(5d0/12d0)/pi*sqrt(abs(tau/rho)) endif endif endif endif endif return end ___ 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] error in mbj
Hi, There are one or two reasons why this can happen. Some explanations are given in pages 207-208 of the user's guide. Maybe they will help you: www.wien2k.at/reg_user/textbooks/usersguide.pdf F. Tran On Sun, 20 Oct 2013, Amine Slassi wrote: hi, I made a calcule scf with mbj for a systeme with doping. but i found a problem in lapw1. the error appears when the scf close to converge. lapw1.error 'select' - no energy limits found for atom 5 L=1 'select' -E- bottom -2.32207 E-top -200.000 please help me cordialy ___ 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] MPI setup on a multicore maschine
Hi, I don't know what is the problem, but I can just say that in .machines there is no line specific for the HF module. If lapw1 and lapw2 are run in parallel, then this will be the same for hf. F. Tran On Tue, 22 Oct 2013, Martin Gmitra wrote: Dear Wien2k users, We are running recent version of Wien2k v13.1 in k-point parallelization. To perform screened HF we believe that MPI parallelization would speed up our calculations. The calculations are intended for test reasons to be run on a local multicore maschine. Our .machines file looks like: lapw0:localhost:4 1:localhost:4 2:localhost:4 hf:localhost:4 granularity:1 Invoking x lapw0 -p starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013 .machine0 : 4 processors LAPW0 END LAPW0 END LAPW0 END LAPW0 END 58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w run lapw0 in parallel while x lapw1 -up -c -p starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013 - starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013 running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine unset @: Expression Syntax. 0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w error: command /temp_local/CODES/WIEN2k_v13_mpi/lapw1cpara -up -c uplapw1.def failed The parallel_options file looks like: setenv TASKSET no setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 Before starting the tests we load all libs from intel compiler sets WIENROOT and export TASKSET=no export USE_REMOTE=0 export MPI_REMOTE=0 export WIEN_GRANULARITY=1 export WIEN_MPIRUN=mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Do you have any idea while lapw1 does not start? Many thanks in advance, Martin Gmitra Uni Regensburg ___ 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] Basic question about mbj potential
Hi, It has been shown that MBJ yields (very often) band gaps which are in better agreement with experiment than LDA/PBE for many types of semiconductors/insulators (sp, Mott-Hubbard, rare gases, ionic), but there are also a few cases where MBJ does not improve over LDA/PBE. There is no reason to think that MBJ would not work for systems with mixed Mott-Hubbard/charge-transfer band gaps. For instance, NiO (whose gap contains a non-negligible charge-transfer character) is a system for which MBJ works well. If you look at the papers citing our PRL [Phys. Rev. Lett. 102, 226401 (2009)], maybe you will find something useful. F. Tran On Fri, 25 Oct 2013, shamik chakrabarti wrote: Dear wien2k users, I have a basic question regarding mbj potential. As GGA+U is an useful scheme for mott-hubbard type insulator, similarly, whether acquiring mbj potential is an good approach for any types of insulator?. specifically, whether it is useful for both mott-hubbard and charge-transfer type insulator?also if an insulator/semiconductor posses both mott-hubbard and charge transfer type band gaps...whether still mbj is an useful option? Please, pardon me, as I have not gone through the basics of mbj yet through any lit. survey. . 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@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] how to derive at interstitial DOS for crystals?
In case.int you need to add the line n1 interstitial where n is the number of inequivalent atoms + 1. Below this is an example for MoS2: MoS2 -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(de) 22N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry) 01 total# atom, case=column in qtl-header, label 11 Mo-tot 12 Mo-s 13 Mo-p 14 Mo-pz 15 Mo-px+py 16 Mo-d 17 Mo-dz2 18 Mo-dx2y2+dxy 19 Mo-dxz+dyz 1 10 Mo-f 21 S-tot 22 S-s 23 S-p 24 S-pz 25 S-px+py 26 S-d 27 S-dz2 28 S-dx2y2+dxy 29 S-dxz+dyz 2 10 S-f 31 interstitial On Sun, 27 Oct 2013, Bing Zhou wrote: Dear all, Could you please let me know how to get the interstitial DOS map for crystals? Thank you in advance! Bing ___ 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] Refenence for LSDA functional
indxc=5 corresponds to LSDA with Dirac for exchange and PW92 [J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)] for correlation. On Sat, 2 Nov 2013, sonusha...@iitmandi.ac.in wrote: Respected Sir I am using the latest version of WIEN2k_13.1 code. There are different option for exchange correlation functional. I want to know the reference for the LSDA functional implemented in this code. Thanks and regards. Dr. Sonu Sharma IIT Mandi (H.P.) India ___ 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] band in Hybrid functunal sumhfpara'
I suppose that it's because there are more atoms in the unit cell for nanoribbon than for bulk. How many atoms do contain these unit cells? In general, since hybrid functionals are very expensive it is recommended to do some tests to search for the lowest values of the parameters in case.inhf which still leads to the desired accuracy. On Wed, 13 Nov 2013, ali ghafari wrote: Dear Tran Thank you very much for reply. I'm using 50 K-point for ploting band structure of ZrSe2 bulk and nanoribbon. But in the bulk structure run bandplothf lapw is more than 100 times faster than nanoribbon. the question is why? Best Regards Ali On Wednesday, November 13, 2013 5:00 PM, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: sumhfpara does not run in parallel simply because this is the program which merges the vector files case.vectorhf_1, case.vectorhf_2, etc. created by hf on processors 1, 2, etc. Anyway, sumhfpara is very fast (a few seconds). This is hf which is very expensive. How many k-points are you using for plotting band structure? Maybe you should choose less k-points. F. Tran On Tue, 12 Nov 2013, ali ghafari wrote: Dear Prof. Blaha I'm calculating the band structure by hybrid functional B3LYP. for polting band structure as discussed on page 53 of UG, we should run run_bandplothf_lapw -p which will takes about two weeks for a structure with 2 atoms. I see, lapw1 -band -p hf -band -p sumhfpara -band -d my question is: why 'sumhfpara' can not run on parallel? Best Regards Ali ___ 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] Bug in hybrid functionals with -redklist for metals
Dear WIEN2k users, Concerning hybrid functionals (-hf), do not use the option -redklist for metals since there is a bug in this case. For systems with gap it is ok. FT ___ 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] Exchange-correlation energy
Hi, For 1 there is IGRAD.EQ.33 in vxclm2.f which is for exchange-only PBE (then correlation c is c=xc-x). For such thing the correct procedure is to plug the PBE orbitals (obtained from an usual PBE calculation) into the exchange-only PBE: 1) replace 13 by 33 in case.in0 2) x lapw0 I' m not really sure to understand for 2. For 3 there is the contributions from the spheres and interstitial in case.output0. This is the 3rd column when you grep for TOTAL= (the values are in Hartree). This is not really possible to get easily the contrbution from an arbitrary region of space. A solution would be to use lapw5 to write on a file the values of exc on a regaular 3d grid an then integrate yourself. But then the integration close to the nuclei will be very inaccurate. One thing: It is dangerous and not recommended to compare two values of Exc when they were obtained from two different electron densities. F. Tran On Tue, 26 Nov 2013, Martin Gmitra wrote: Dear Wien2k users, Some time ago there was discussed topic about xc energy http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01719.html. Since then Wien2k has KVC flag allowing to print :EXC contribution to the total energy. Could you please navigate me how: 1. one gets separate exchange and correlation contributions? 2. to get the separate contributions orbital resolved for each atom in the cell? 3. to get the xc contributions in a particular region (say cylinder = including part of interstitial and muffin-tins) of the cell? I would like to do it for PBE (option 13). Thanks in advance for help. Martin Gmitra Uni Regensburg ___ 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] Fixed spin calculations with antiferromagnetic order
No, it is not possible to fix the spin moment in a sphere. Only the total spin moment in the unit cell can be fixed. On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others, Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Thanks, Alaska ___ 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] Fixed spin calculations with antiferromagnetic order
Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others, Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Thanks, Alaska ___ Wien mailing list Wien at 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] Fixed spin calculations with antiferromagnetic order
Yes, apparently it's only recently (in version 13) that the line was introduced. On Sun, 1 Dec 2013, Zhu, Jianxin wrote: There is no such a line in the runfsm_lapw with version up to 12.1. Which version are you referring to, 13.1? Thanks, Jianxin On 12/1/13 2:00 AM, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others, Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Thanks, Alaska ___ Wien mailing list Wien at 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 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] Fixed spin calculations with antiferromagnetic order
Hello all, Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499 if ( $orb2 == -orb ) goto lcore which must be deleted. The following line (606) is ok and should NOT be deleted if ( $orb2 == -orb ) goto lcore1 Note the difference (lcore versus lcore1). I attached a corrected script runfsm_lapw. The bug was affecting runfsm_lapw -orb such that the results were wrong. F. Tran#!/bin/csh -f hup unalias rm set name = $0 set bin = $name:h #directory of WIEN-executables if !(-d $bin) set bin = . set name = $name:t #name of this script-file set logfile = :log set tmp = (:$name)#temporary files set scratch = # set directory for vectors and help files set scratchstring = if ($?SCRATCH) then #if envronment SCRATCH is set set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ #set $scratch to that value endif #--- functions subroutines alias testinput 'set errin=\!:1;if (! -e \!:1 || -z \!:1) goto \!:2' alias teststatus 'if ($status) goto error' alias testerror 'if ( -e \!:1.error ! -z \!:1.error) goto error' alias teststop'if (\!:1 == $stopafter ) goto stop' alias cleandayfile'grep -v \[ $dayfile .tmp;'\ 'mv .tmp $dayfile' alias output 'set date = `date +(%T)`;'\ 'printf%s\t%s \!:* $date $dayfile' alias exec'($bin/x \!:*) $dayfile;'\ 'teststatus' alias total_exec 'output \!:*;'\ 'exec \!:*;'\ 'cleandayfile;'\ 'testerror \!:1;'\ 'testerror up\!:1;'\ 'testerror dn\!:1;'\ 'teststop \!:1' alias TOTtoFOR'sed s/TOT/FOR/ \!:1 $tmp;'\ 'mv $tmp \!:1' alias FORtoTOT'sed s/FOR/TOT/ \!:1 $tmp;'\ 'mv $tmp \!:1' #--- default parameters set ccut= 0.#upper limit for charge convergence set fcut= 0 #upper limit for force convergence set ecut= 0.0001#upper limit for energy convergence unset ec_conv set cc_conv set fc_conv set ec_test unset ec_test1 unset cc_test unset fc_test set iter= 40#maximum number of iterations set riter = 99#restart after $riter iterations set stopafter #stop after $stopafter set next#set - start cycle with $next set qlimit = 0.05 #set - writes E-L in new in1 when qlimit is fulfilled set in1new = 999 set write_all = -ef # new default: -in1ef is activated (version 10.1) set para set nohns set nohns1 = 0 set it set readHinv unset vec2pratt set it0 set itnum=0 set itnum1=0 set so set orb set orb2 set broyd set eece1 unset eece unset orbc unset orbdu unset dm set ctest=(0 0 0) set etest=(0 0 0) #--- default flags unset renorm set in1orig unset force #set - force-calculation after self-consistency unset f_not_conv unset help #set - help output unset complex #set - complex calculation unset init #set - switches initially set to total energy calc. #--- handling of input options echo($name) options: $argv$logfile set commandline=`echo $name $argv ` alias sb 'shift; breaksw' #definition used in switch while ($#argv) switch ($1) case -[M|m]: shift; set m = $1; sb echo $m case -[H|h]: set help; sb case -so: echo 'so not supported with FSM calculations' exit 3 set so = -so; sb case -nohns: set nohns = -nohns; shift; set nohns1 = $1;sb case -dm: set dm; sb case -orb: set orb2 = -orb set orb = -orb; sb case -orbc: set orbc set orb = -orb; sb case -hf: echo '-hf not yet supported with FSM calculations' exit 3 case -eece: echo '-eece not yet supported with FSM calculations' exit 3 set eece set eece1 = -eece set orbc set orb = -orb; sb case -orbdu: set orbdu set orb = -orb; sb case -it: set itnum = 99; set it = -it; set it0 = -it; sb case -it1: set itnum = 99; set it = -it; set it0 = -it; touch .noHinv; sb case -it2: set itnum = 99; set it = -it; set it0 = -it; touch .fulldiag; sb case -noHinv: set itnum = 99; set it = -it; set it0 = -it; set readHinv = -noHinv; sb case -vec2pratt: set vec2pratt; sb case -p: set para = -p; sb case -I: set init; sb case -NI: unset broyd; sb case -e: shift; set stopafter = $1; sb case -cc: shift; set ccut = $1; set cc_test;unset cc_conv; sb case -ec: shift; set ecut = $1; set ec_test1;unset ec_conv; sb case -fc: shift; set f_not_conv; set fcut = $1; set fc_test;unset fc_conv; sb case -ql: shift; set qlimit = $1; sb case -in1ef: set in1new = -1;set write_all = -ef; sb case -in1new: shift; set in1new = $1;set
Re: [Wien] Fixed spin calculations with antiferromagnetic order
No, line 499: if ( $orb2 == -orb ) goto lcore which was anyway introduced only recently in WIEN2k_13 On Mon, 2 Dec 2013, Zhu, Jianxin wrote: Are you meaning the line 489? Thanks, Jianxin -Original Message- From: t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Date: Monday, December 2, 2013 3:26 AM To: wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Fixed spin calculations with antiferromagnetic order Hello all, Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499 if ( $orb2 == -orb ) goto lcore which must be deleted. The following line (606) is ok and should NOT be deleted if ( $orb2 == -orb ) goto lcore1 Note the difference (lcore versus lcore1). I attached a corrected script runfsm_lapw. The bug was affecting runfsm_lapw -orb such that the results were wrong. F. Tran ___ 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] Fixed spin calculations with antiferromagnetic order
Yes, sorry this is probably line 489 in the version of runfsm_lapw that you have. Are you meaning the line 489? Thanks, Jianxin ___ 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] semicore band ranges too large error
This check was introduced recently to detect ghost bands. If this problem appears at the very beginning of the SCF iteration for a new geometry then there is probably no problem of ghost bands. This is just the starting density which is not good. To avoid the stop of the calculation, in case.in2 set the value of iqtlsave to 0. F. Tran On Wed, 4 Dec 2013, Torsten Weissbach wrote: Dear all, after switching to Wien2k_13, I frequently get the semicore band ranges too large error, often during relaxation. Though I can understand why that should not happen, can you explain what could have gone wrong that it appears and how the source of this error can be traced? Best regards, Torsten ___ 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] RKMAX reduced due to NMATMAX
grep for :RKM in case.scf On Fri, 6 Dec 2013, Parker, David S. wrote: Dear all: I am running a large calculation and got the above error message in case.scf, which I presume is due to a limit in param.inc on the size of the matrix to be diagonalized in lapw1. Does anyone know where I can find the actual RKmax lapw1 used (not the value specified in case.in1)? Thanks in advance, David Parker ___ 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] lapwdm program with B3Pw91 functional
Hi, Any value between 0 and 1 for alpha in case.ineece can be chosen. For your problem with lapwdm I don't really know, but you have to make sure that: 1) you are running the two SCF calculations with the same and proper case.indmc 2) you modified case.indmc and not case.indm since apparently your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k In brief, make sure that case.indmc is always correct. F. Tran On Sat, 7 Dec 2013, Majid Yazdani wrote: Dear WIEN2k developers and users I'm studying a magnetic case by B3Pw91 hybrid functional. In the UG B3PW91 is defined as follows: B3PW91: indxc=18 in case.in0. mode = HYBR and fraction = 0.2 in case.ineece So I change the indxc to 18 in the case.in0 file [yazdani@cm6 ]$ cat case.in0 TOT 18 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS) NR2V IFFT (R2V) 90 90 90 2.00 1 min IFFT-parameters, enhancement factor, iprint [yazdani@cm6 ]$ and at the first I use alpha=0.2 in my calculations. [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.2 amount of exact exchange [yazdani@cm6 ]$ then run the program with this command: runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is a section of the log Sat Aug 31 09:26:38 IRDT 2013 (x) lapw0 -p Sat Aug 31 09:27:58 IRDT 2013 (x) lapw1 -up -p Sat Aug 31 09:32:24 IRDT 2013 (x) lapw1 -dn -p Sat Aug 31 09:35:36 IRDT 2013 (x) lapwso -up -orb -p Sat Aug 31 09:40:09 IRDT 2013 (x) lapw2 -up -p -c -so Sat Aug 31 09:43:41 IRDT 2013 (x) sumpara -up -d Sat Aug 31 09:43:42 IRDT 2013 (x) lapw2 -dn -p -c -so Sat Aug 31 09:46:28 IRDT 2013 (x) sumpara -dn -d Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -up Sat Aug 31 09:46:29 IRDT 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Aug 31 09:46:29 IRDT 2013 (x) lapwdm -up -p -so -c Sat Aug 31 09:46:46 IRDT 2013 (x) sumpara -du -d Sat Aug 31 09:46:46 IRDT 2013 (x) lapw2 -c -up -so -p -eece Sat Aug 31 09:47:43 IRDT 2013 (x) sumpara -up -eece -d Sat Aug 31 09:47:43 IRDT 2013 (x) lapw2 -c -dn -so -p -eece Sat Aug 31 09:48:43 IRDT 2013 (x) sumpara -dn -eece -d Sat Aug 31 09:48:43 IRDT 2013 (x) lapw0 -p -eece Sat Aug 31 09:50:23 IRDT 2013 (x) orb -up -p Sat Aug 31 09:50:24 IRDT 2013 (x) orb -dn -p Sat Aug 31 09:50:24 IRDT 2013 (x) mixer -eece -orb after doing calculations with this alpha parameter I determine the magnetic moment and cotibution of each orbital in it. so I set the case.indmc as follows with r-index=1 and (l,s)-index=2 for spin and (l,s)-index=3 for orbital moment respectively. then run lapwdm with this command: x lapwdm -up -p -so -c after doing the lapwdm program i extract the results from case.scfdmup then in order to reduce the HF energy contribution I use alpha=0.1 in the case.ineece [yazdani@cm6 ]$ cat case.ineece -9.0 2 emin natom 1 1 3 iatom nlorb lorb 2 1 3 iatom nlorb lorb HYBR HYBR / EECE mode 0.1 amount of exact exchange [yazdani@cm6 ]$ and performed calculations with this alpha parameter runsp_lapw -p -i 900 -so -eece -in1ef -cc 0.1 this is the log file Sat Nov 16 15:02:16 IRST 2013 (x) lapw0 -p Sat Nov 16 15:05:34 IRST 2013 (x) lapw1 -up -p Sat Nov 16 15:10:02 IRST 2013 (x) lapw1 -dn -p Sat Nov 16 15:14:28 IRST 2013 (x) lapwso -up -orb -p Sat Nov 16 15:17:38 IRST 2013 (x) lapw2 -up -p -c -so Sat Nov 16 15:20:58 IRST 2013 (x) sumpara -up -d Sat Nov 16 15:20:59 IRST 2013 (x) lapw2 -dn -p -c -so Sat Nov 16 15:24:17 IRST 2013 (x) sumpara -dn -d Sat Nov 16 15:24:18 IRST 2013 (x) lcore -up Sat Nov 16 15:24:18 IRST 2013 (x) lcore -dn (runeece_lapw) options: -so -p Sat Nov 16 15:24:18 IRST 2013 (x) lapwdm -up -p -so -c Sat Nov 16 15:24:34 IRST 2013 (x) sumpara -du -d Sat Nov 16 15:24:34 IRST 2013 (x) lapw2 -c -up -so -p -eece Sat Nov 16 15:27:45 IRST 2013 (x) sumpara -up -eece -d Sat Nov 16 15:27:45 IRST 2013 (x) lapw2 -c -dn -so -p -eece Sat Nov 16 15:30:54 IRST 2013 (x) sumpara -dn -eece -d Sat Nov 16 15:30:54 IRST 2013 (x) lapw0 -p -eece Sat Nov 16 15:33:58 IRST 2013 (x) orb -up -p Sat Nov 16 15:33:58 IRST 2013 (x) orb -dn -p Sat Nov 16 15:33:59 IRST 2013 (x) mixer -eece -orb Sat Nov 16 15:33:59 IRST 2013 (x) lapw0 -p then I try to drive the orbital contributions in the magnetic moment with lapwdm program, similar to previuos calculations. So change the case.indmc as follows for orbital moment [yazdani@cm6 ]$ cat case.indmc -9.0 1 1 4 0,1,2,3 1 3 [yazdani@cm6 ]$ But when i open the case.scfdmup see that the portion of all orbitals is zero [yazdani@cm6 ]$ cat case.scfdmup Spin-polarized + s-o calculation, M|| 1.000 1.000 1.000 Calculation of X, X=c*Xr(r)*Xls(l,s) Xr(r) = I Xls(l,s) = L(dzeta) c= 1.0 atom L up dn total :XOP001 0 0.0 0.0 0.0 0.0 :XOP001 1 0.0 0.0 0.0 0.0 :XOP001 2 0.0
Re: [Wien] hf calculations
Hi, For hf calculations the scratch directory needs to be the same as the working directory. You have to set your SCRATCH as ./ We will change that in the next release of WIEN2k such that hf works also with another directory for scratch. F. Tran On Fri, 13 Dec 2013, Sebastien Petit wrote: Dear, I try to use Wien2k + hybrid calculation on a very simple compound MgO (obviously, this is a test). The version of wien2k is : WIEN2k_13.1 (Release 17/6/2013). i) The DFT calculation seems ok. My batch is #!/bin/bash init_lapw -vxc 13 -ecut -6.0 -numk 1000 -b run_lapw -ec 0.0001 -NI exit The calculation gives a GAP of 4.764 eV (as in exercice 13 of http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Exercises_13.pdf) ii) After a save_lapw, i use the programs init_hf_lapw (with NBAND=12 and a 4x4x4 k-point mesh without reduction) and run_lapw -hf -ec 0.0001 -NI and ... The message are : LAPW0 END LAPW0 END LAPW1 END mv: ne peut évaluer `MgO.vector': Aucun fichier ou répertoire de ce type LAPW1 END mv: ne peut évaluer `MgO.vectorhf_old': Aucun fichier ou répertoire de ce type FOURIR2 - Error stop error iii) In the log file, I can read : (x) lapw0 -grr (x) lapw0 (x) lapw1 (x) lapw1 (x) lapw2 In the scratch disk, I find the file called MgO.vector (generated by the first lapw1). But, i don't have the MgO.vectorhf file (generated by the second lapw1, yes ? no ?)... I think it is a very simple mistake, but i can not find it ... --)) Thanks for your help Sebastien Petit ___ 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] NN error
This is because the atomic spheres overlap. So, you have to choose smaller spheres radii. On Sun, 22 Dec 2013, Muhammad Sajjad wrote: Dear all I am running optimization with wien2k 12 version. I am facing the following error ERROR status in OPTF123_vol__-5.0 stop error NN - Error LAPW0 Kindlyhelp me to solve this propblem. Kind Regards ___ 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] NN error
At the beginning of the initiatlization (init_lapw) you are asked to enter a reduction in %. Choose a larger value than you did before. More informations here: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf On Sat, 21 Dec 2013, Muhammad Sajjad wrote: Dear Tran, Thank you so much for your kind response. Please let me know in which file i can do the mentioned job? I mean how can i choose smaller spheres readii? True Regards Sajjad On Sat, Dec 21, 2013 at 10:16 PM, t...@theochem.tuwien.ac.at wrote: This is because the atomic spheres overlap. So, you have to choose smaller spheres radii. On Sun, 22 Dec 2013, Muhammad Sajjad wrote: Dear all I am running optimization with wien2k 12 version. I am facing the following error ERROR status in OPTF123_vol__-5.0 stop error NN - Error LAPW0 Kindlyhelp me to solve this propblem. Kind Regards ___ 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] Electronic Structure of CoP3
Hi, If you can not see in the DOS that your system is metallic, it is probably because your k-mesh is not dense enough to catch the regions in the Brillouin zone where the valence and conduction bands overlap. So, choose more k-points. F. Tran On Tue, 31 Dec 2013, Banaras Khan wrote: Dear WIEN2k Members I am working on CoP3 skutterudute compound and tried to get the electronic structure by minimizing the internal parameters. Bandgap is clearly seen in density of states and from the grep command but the Bandgap is not there in the Electronic Band Structure. Please guide me.. Thanks Banaras Khan University of Malakand, Chakdara, Pakistan. ___ 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] band in Hybrid functunal sumhfpara'
Hi, Is it really sumhfpara which is not finishing? If this is the case I don't understand why. Can you send me the files :log and case.dayfile. Beside this, there is a problem that I am aware of since very recently: In this article http://prb.aps.org/abstract/PRB/v87/i16/e165122 it is shown that the method used in WIEN2k to treat the Coulomb singularity in the unscreened Hartree-Fock exchange (the spherical truncated method) does not work for cells whose lattice constants are very different from each other (1 or 2 dimensional systems are the extrem cases). Look at the green x in Figs. 7 and 8 in this article. So, I suspect that this problem concerns your calculation on nanoribbon. In this case it would be better to use a screened hybrid functional for which there is no problem. One last thing: Is it necessary to use a 16x16x1 k-mesh for the scf calculations? I would say that less k-points is probably enough (and less expensive), F. Tran On Wed, 8 Jan 2014, ali ghafari wrote: Dear Tran Thank you very much for your advice. I finish the calculations by B3LYP on Nanoribbon with 16 16 1 k-points. But for band structure calculation I have used 20 kpoints at the in-plane of BZ (i.e. M--Gamma---K---Gamma). now after 2 months the 'sumhfpara' hasn't finished yet! Which is very surprising because for SCF it just took about less than one week (on a pc with cpu i7 930). In the following, you will see the case.outputhf_ which is for scf. I think, cpu time for scf should be to much more that cpu time for run_bandplothf_lapw -p. is it right? what is your advice? Best Regards Ali cpu time (in sec.) for calc_h: -- total : 3812 all before loop ik1 : 0 0% FFT 1 : 0 0% alm, blm, clm : 0 0% ftmp3a, ftmp3b, ftmp3c : 17 0% FFT 2 : 33 1% qlm, tdd : 12 0% FFT 3 : 592 16% pseudocharge, potential : 552 14% FFT 4 : 624 16% Hamiltonian in interstitial : 165 4% Hamiltonian in spheres 1 : 2 0% Hamiltonian in spheres 2 : 139 4% diagonalization and other things : 0 0% wall time (in sec.) for calc_h: --- total : 3986 all before loop ik1 : 0 0% FFT 1 : 0 0% alm, blm, clm : 0 0% ftmp3a, ftmp3b, ftmp3c : 18 0% FFT 2 : 34 1% qlm, tdd : 13 0% FFT 3 : 621 16% pseudocharge, potential : 577 14% FFT 4 : 653 16% Hamiltonian in interstitial : 173 4% Hamiltonian in spheres 1 : 2 0% Hamiltonian in spheres 2 : 145 4% diagonalization and other things : 0 0% cpu time (in sec.) for hf: -- total : 3821 Hamiltonian (calc_h) : 3812 100% wall time (in sec.) for hf: --- total : 3995 Hamiltonian (calc_h) : 3986 100% On Thursday, November 14, 2013 8:54 AM, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: So, I suppose these are the FFTs which take most of the time because of the large unit cell used for the vacuum. At the end of the files case.outputhf_* the timing is shown and the values for FFT 3 and FFT 4 should be much larger than the others. On Wed, 13 Nov 2013, ali ghafari wrote: both structures have 3 atoms. Furthermore, I have selected the same values in case.inhf for both structures. On Wednesday, November 13, 2013 8:27 PM, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: I suppose that it's because there are more atoms in the unit cell for nanoribbon than for bulk. How many atoms do contain these unit cells? In general, since hybrid functionals are very expensive it is recommended to do some tests to search for the lowest values of the parameters in case.inhf which still leads to the desired accuracy. On Wed, 13 Nov 2013, ali ghafari wrote: Dear Tran Thank you very much for reply. I'm using 50 K-point for ploting band structure of ZrSe2 bulk and nanoribbon. But in the bulk structure run bandplothf lapw is more than 100
Re: [Wien] pseudo convergence
If you used the PRATT method with a very small mixing factor, then the convergence maybe fake. To be sure it's not the case, restart (after save_lapw) the calculation with the usual (default) case.inm file. F. Tran On Thu, 23 Jan 2014, Lawal Mohammed wrote: Dear Developers and Users, Please, how can I know that the mBJ cycle stops at fake convergence? Any response is appreciated. With regards Mohammed Lawal ___ 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] Not able to stop charge leakage. Tried Reduced RMT/seperation energy
Hi, charge leakage means that the radius RMT of the Te atom is not large enough to accomodate the electron density of the core electrons. So, you have to increase (and not decrease) RMT to reduce charge leakage. F. Tran On Mon, 3 Feb 2014, Naseem Hassan wrote: Dear Users I tried to stop the charge leakage although I changed the seperation energy up to -10Ry and also reduced the RMT upto 5%. Both of the actions was not able to prevent charge density. Kindly have a look on the information below to understand the problem. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state :WARNING: 0.965 Te CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4P*-8.883-8.883 :WARNING: ORBITAL: 4P -8.169-8.169 :WARNING: 0.965 Te CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4P*-8.883-8.883 :WARNING: ORBITAL: 4P -8.169-8.169 LSTART ENDS 0.167u 0.008s 0:00.17 94.1% 0+0k 0+960io 0pf+0w Best Reagrds Naseem ___ 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] request
Hi, For a parallel calculation (-p), the orbitals energies are printed in case.energyup_1, case.energyup_2, etc. (the same for dn). On Thu, 6 Feb 2014, Saleem Ayaz wrote: Dear users I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U. I used the command runsp_lapw -p -ec 0.1 -orb and converged the energy. The calculations are completed but Nd3Si1.25Se7.energyup and Nd3Si1.25Se7.energydn are empty. Please help me what is the problem. ___ 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] mBJ calculation stops after 2 cycles
Hi, are you sure that the executable wien2k_13/lcore is present? F On Thu, 6 Feb 2014, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. Second, I checked the lcore.def file: all the files mentioned in there exist and are not empty. It contains the following: 5,'MS.inc', 'old','formatted',0 6,'MS.outputc','unknown','formatted',0 8,'MS.vsp','old','formatted',0 9,'MS.clmcor', 'unknown','formatted',0 19,'MS.vns','unknown','formatted',0 20,'MS.struct', 'old','formatted',0 21,'MS.scfc', 'unknown','formatted',0 28,'MS.vrespcor', 'unknown','formatted',0 29,'MS.corewf', 'unknown','formatted',0 83,'MS.rsplcore', 'unknown','formatted',0 and the listing of the files returns: -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct -rw-r--r-- 1 paboulet pmc6881 825 2014-02-05 18:45 MS.inc -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:13 MS.vsp -rw--- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.vrespcor -rw--- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc -rw--- 1 paboulet pmc6881 73K 2014-02-05 23:14 MS.rsplcore -rw--- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc -rw--- 1 paboulet pmc6881 160 2014-02-05 23:14 MS.corewf -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.clmcor From: Lyudmila Dobysheva lyuk...@mail.ru Sent: Thu Feb 06 07:19:02 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles On 06.02.2014 03:25, pascal boulet wrote: After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error file is empty. Is there an lcore.def file? What it contains? Make again: run_lapw -p -ec 0.0001 -cc 0.01 -i 200 -NI Does the error repeat in the first or other cycle? If no - that was some aсcidental failure, for example, problem with disk, or the like. If repeats, make in terminal: x lcore and see the results. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.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 - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___ 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] Please help me
There is no GW module officially included in WIEN2k, but a separate GW code being developed by Mr. Hong Jiang: http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html Be aware that GW calculations require important computational ressources. F. Tran On Thu, 6 Feb 2014, kalsoom Khan wrote: Dear All Please some one help me that can i do calculation using GW method in Wien2k. If yes then how please help me. with best regards Kalsoom ___ 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] electron density plot
Maybe you need to select an appropriate range of values for the electron density. On Sat, 8 Feb 2014, mohamadreza sahmani wrote: Dear Wien2k developers and users I want to plot electron density (2D) of a structure by XCrysDen. After following the procedure given in wien2k user guide, just a Thermometer Box appears. I want a plot like those depicted in Koller et al. (2011) [Merits and limits of mBJ exchange potential] Thanks Reza Sahmani, University of Mohaghegh, Iran ___ 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] Hello
Your question is not very clear. What you have to do is just 1 iteration (-i 1) to generate case.r2v and case.vresp. Then, when this single iteration is finished follow these steps 1) Save the calculation 2) Make the appropriate changes in case.in0 and case.in0_grr 3) Do the mBJ calculation with, e.g., run_lapw -ec 0.0001 -cc 0.0001 -NI Usually, a mBJ calculation requires many more iterations than conventional functionals to converge. On Sat, 8 Feb 2014, moufdi hadjab wrote: Mr. Moufdi HADJAB Applied Materials laboratory, departement of Electronic Universty Djillali Liabes of Sidi Bel Abbes, 22000 Algeria. Mob: +213 778307600 (E-mail: moufd...@yahoo.fr). -- Hello dears, I have a problem with mBJ approximation, exactelly in the step of: run one more iteration (use run lapw -NI -i 1) to generate the required case.r2v and case.vresp files., my question is, how many iterations can I start my cycles calculation. Best regardless ___ 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] AFM
Usually, the file case.inso does not need to be changed, except if you want to choose a particular direction for the magnetization axis, which is probably not your case. On Sat, 8 Feb 2014, Karima Karim wrote: Dear all I study to get Dos with GGA+U+SO of rare earth métal ( f orbital) of AmO2 the phase Antiferromgnetic space groupe 221-Pm3m my probleme is I dont' know complete fichie AmO2.inso so , I have ( Am1 , Am2 , O ) WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) NX number of atoms for which RLO is added NX1 -4.97 0.005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0 number of atoms for which SO is switch off; atoms please help me ___ 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] Avoid leak out of MT sphere with lower RMT values???
Hi, during initialization, choose a lower (more negative) core-valence energy separation such that, eventually, more states will be treated as valence states. The standard value is -6 Ry, but you can go down to -12 Ry. F. Tran On Fri, 14 Feb 2014, Kondaiah Samudrala wrote: Dear all, It is known and essential to keep RMTs constant within a series of calculations. In the present case, I am doing mBJ calculations (optimized structures from CASTEP) for AB2 type compound with set of pressures ranging from 0 to 100 GPa, and my A-B distance decreasing drastically. How can I avoid RMT problem??? The other thing is, how to avoid leak out of MT sphere with lower RMT values??? Please suggest me some references for choosing RMT's from lower mass to higher mass. Thanks in advance.. with regards S. Appalakondaiah ___ 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] orbital occupancy
In case.scf2 the partial charges are printed (:QTL001, :QTL002, etc.). These are the number of s, p, etc. electrons inside the atomic sphere 1, 2, etc. But, be aware that in solids, the valence s-electrons are mainly in the interstitial region. On Thu, 20 Feb 2014, ali ghafari wrote: Dear Prof.Blaha and users I have found out that the number of occupied band can be find in case.scf2. while I would like to find out orbital occupancy of each atom in the structure at the end of SCF. For instance, Cu is 3d9 4s0 or 3d7 4s2. I'm using Wien2k_13.1 but I couldn't find such an information in the output files. I really appreciate any suggestion. Best Regards Ali ___ 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] band structure error
It seems that your input file case.insp is not ok. On Wed, 5 Mar 2014, berber mo wrote: Dear wien2k community, I try to calculate band structure with mBJ model installed in wien2K 13.1 with 64 atoms supercell when I execute x_spaghetti appear this error: At line 300 of file spag.f (unit = 30, file = 'case.insp') Fortran runtime error: Bad value during integer read error:../wien/spaghetti spaghetti.def failed best regards, --- --- Berber Mohamed Applied Materials Laboratory Research Center Djillali Liabes University Sidi Bel Abbes, 22000 Algeria E-mail:berbermoha...@yahoo.fr --- - ___ 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] Need Help please
Look at page 117 of the UG: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Usually, we don't need to care about Gmax since 12 is good enough in most cases. On Mon, 10 Mar 2014, kalsoom Khan wrote: Dear All Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i don't know the Gmax) With regards kalsoom ___ 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] Need your help
yes On Mon, 10 Mar 2014, kalsoom Khan wrote: Dear all Please help me Can we do Spin Orbit Coupling with out spin polarization. With regards Kalsoom ___ 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] something about mbj
Hi, In the vast majority of cases, the mBJ potential increases the band gap with respect to LDA/PBE, and FeO is a case which is metallic with LDA/PBE but insulator with mBJ. Concerning the band structure in general, it depends on the case. In many papers you can find comparisons between LDA/PBE and mBJ band structures. For instance here: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205102 http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.195134 F. Tran On Wed, 12 Mar 2014, nju...@sina.com wrote: Dear all I have use the mbj to make the better band gap. The results are consistent with experiment. And my question is that how mbj reform the band structure. whether it change the hybridization between the band or not? Can mbj change a metal into insulator? thank you very much! best wishes! ___ 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] mBJ parameters
Hi, The parameters A, B and e have to be specified at lines 1, 2 and 3 of case.in0abp, respectively. If they are present, then they are read (in free format) and used. If case.in0abp is empty, then the values a=-0.012, b=1.023, p=0.5 (original mBJ) are used. F. Tran On Wed, 26 Mar 2014, nju...@sina.com wrote: Dear all I read the paper of David Koller (PRB 85, 155109(2012)), in which he mentioned that one can set some other mBJ parameters. However, I find, in the user's guide, that one can define them in case.in0abp. Just put 3 values A,B,e. My question is that what is the format of the case.in0abp? When I do the mBJ calculation follow the step in user's guide, I find the empty case.in0abp has been created. If I add the 3 parameters in the case.in0abp before the mBJ scf calculation then I is using the new parameters? best wishes! ___ 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] so interaction
Hi, It is not very clear what you want to do. The correct procedure is to create case.inorb and case.indm(c) for orb and execute the script initso_lapw which will create/modify some files. Then, for spin-polarized systems the calculation is started with runsp_lapw -orb -so ... On Wed, 26 Mar 2014, Hemza Kouarta wrote: Hi , I am running wien2k 11 ,i tried tu run so with orb+dm . i fellow the instruction : i run sp ,then so,then orb , but , when i switching to -orb it give me an error in uporb after lapw0 as : lapw0 stop error my struct is hexagonal 2H-NbSe2 doped with Fe, 2014-03-25 20:17 GMT+01:00 Hemza Kouarta hemzakouarta@gmail.com: Hi, I have qst about sp calculation with so interaction : If we are able to run sp with so ,and calculating all v element matrix by chanching kpot to 1 in case.inso ,why we dont'n have x lapwso -dn ? ___ 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; Percentage of hybridization
Yes, with band-character plotting. The size of a circle is proportional to the percentage of state of an atom (see Sec. 8.18 in the user's guide). On Thu, 27 Mar 2014, vijaykumar gudelli wrote: Dear WIen2k Users, Is it possible to calculate the amount (percentage) of hybridization of the atoms in the band structure? Specifically, as shown in these paper https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.155103 Thanks in advance. -- -- Regards VIJAY KUMAR GUDELLI ___ 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] (no subject)
Apparently, there is a problem with the file case.dmatup/dn which contains the density matrix. The 1st thing to do is to check that your input files case.indm and case.inorb are ok and consistent with each other. On Thu, 27 Mar 2014, kalsoom Khan wrote: Dear All Please help me i am doing calculation by using GGA+U, but i get this problem forrtl: severe (24): end-of-file during read, unit 10, file /auto/scratch/azam/job_4443022.arien.ics.muni.cz/case/case.dmatup Image PC Routine Line Source orb 004A123A Unknown Unknown Unknown orb 0049FD36 Unknown Unknown Unknown orb 004540C0 Unknown Unknown Unknown orb 0041C7AF Unknown Unknown Unknown orb 0041BCB7 Unknown Unknown Unknown orb 0043946E Unknown Unknown Unknown orb 0040B2C5 init_ 294 init.f orb 004039F1 MAIN__ 103 main.f orb 004033DC Unknown Unknown Unknown libc.so.6 7F2B8AA96C8D Unknown Unknown Unknown orb 004032D9 Unknown Unknown Unknown Please help me with regards kkhan ___ 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] program for configuration of case.indm and case.inorb
Hi, If you want help you need to explain in more details what are your problems. F. Tran On Thu, 27 Mar 2014, paul ivanovich wrote: Dear Prof. Blaha, I have somme problemes regarding my configuration of .inorb and .indm files. are there a program for that many thanks. ___ 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; Percentage of hybridization
You can find this kind of information in case.qtl, where for each k-point and band, the s, p, d etc. decomposition is written. On Thu, 27 Mar 2014, vijaykumar gudelli wrote: Dear Prof. Tran sir, Thanks for your kind response sir. Now I got the relation for the percentage of the hybridization. But still I have a small query, how we can estimate the actual size of the radius, it means the exact percentage of hybridization? On Thu, Mar 27, 2014 at 6:03 PM, t...@theochem.tuwien.ac.at wrote: Yes, with band-character plotting. The size of a circle is proportional to the percentage of state of an atom (see Sec. 8.18 in the user's guide). On Thu, 27 Mar 2014, vijaykumar gudelli wrote: Dear WIen2k Users, Is it possible to calculate the amount (percentage) of hybridization of the atoms in the band structure? Specifically, as shown in these paper https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.155103 Thanks in advance. -- -- Regards VIJAY KUMAR GUDELLI ___ 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 -- -- Regards VIJAY KUMAR GUDELLI ___ 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: Fixed spin moment calculations
Yes, this is the correct procedure. On Sat, 29 Mar 2014, Peram sreenivasa reddy wrote: Dear WIEN2k, I am working on magnetic compound. For my system i got total magnetic moment 1.95 bohr magneton. Now i want to do fixed spin moment calculations. My quires are 1). To do fixed spin moment calculations, first i have to initiate the calculations in spin polarized case after that i have to give the run command like runfsm_lapw -m 1.95 -ec 0.01. Is it correct way or give any suggestions? 2). To check weather this magnetic moment is correct or not i have to take different magnetic moment values like 0.5, 1.0, 1.5, 2.0, 2.5, 3.0. For all the values i have to run scf and check the total energy for each fsm value. After this i have to plot total energy verses magnetic moment values. In this plot where i get the minimum energy for a particular fsm value, that magnetic moment value i should have to consider. Is this correct procedure? Please suggest me further. Thank you very much 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] Spin-Orbit
Hi, The procedures to apply SOC for spin-polarized and spin-unpolarized systems are similar: initso_lapw (initialization) run(sp)_lapw -so ... (run the calculation) F. Tran On Tue, 15 Apr 2014, Riemann Derakhshan wrote: Dear Wien2k user I hope You are fine I want to calculate the Band-structure of Monolayer silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run this. You do favour If You give me any detailed guidance. Sincerely Yours Riemann ___ 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] Spin-Orbit
Now, I understand that your question was about band-structure and not SCF calculation. On Mon, 14 Apr 2014, t...@theochem.tuwien.ac.at wrote: Hi, The procedures to apply SOC for spin-polarized and spin-unpolarized systems are similar: initso_lapw (initialization) run(sp)_lapw -so ... (run the calculation) F. Tran On Tue, 15 Apr 2014, Riemann Derakhshan wrote: Dear Wien2k user I hope You are fine I want to calculate the Band-structure of Monolayer silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run this. You do favour If You give me any detailed guidance. Sincerely Yours Riemann ___ 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] mBJ gap GaAs
Hi, yes, 1.63 eV is the value that you should obtained with mBJ. This value is in much better agreement with experiment than LDA or PBE, but you should not expect perfect agreement with experiment. However, by varying manually the value of c [Eq. (3) of PRL 102, 226401 (2009)] you can get more or less any value of the band gap that you want (an increase of c leads to an increase of the band gap). For this, you have to specify yourself the values of alpha, beta and e in case.in0abp (c=alpha and choose 0 and 1 for beta and e, respectively). You can find some explanations at the very end of Sec. 4.5.9 in the user's guide. F. Tran On Tue, 15 Apr 2014, sollebac wrote: Dear wien2k users, Im trying to calculate the gap mBJ of GaAs as an example following the user-guide. Everything finished ok but the value that I got is 1.63 eV at Gamma, while the experimental value are ~1.52 (300K) and ~1.42 (0K). How can i get close value to experimental? i mean how can i converge the value (1.63) to get the best value close to experimental? the k-points are 560 IBZ and is not-spin-polarized. thank in advance. Jose Luis ___ 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] Need help
Hi, Maybe. 34 atoms with WIEN2k is not a cheap calculation. To eventually speed up the calculation, you have to consider two things: 1) Are you not using parameters (e.g., size of basis set, k-mesh, etc.) which are set to values that are more than what you really need? I'm thinking about the k-mesh in particular. 2) The possibility to run your calculation in parallel (with -p). F. Tran On Tue, 29 Apr 2014, Ahmed Subhi wrote: Dear Developers and users, I am a new user of wien2k, I got a problem, I am running SCF calculation for 7 days, but only four cycles was achieved. Where my compound have 34 atoms. My question is this normal? Any response is appreciated. With regards Ahmed Subhi Jbara Physics Department Science College Al-Muthanna University Samawah - Iraq ___ 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] mBJ run stops w/o error message in lapw0
Hello, In case you don't know, the mBJ potential can not be applied as such to systems with infinite vacuum (e.g., isolated molecule, surfaces), because the average of |grad(rho)|/rho (and therefore the parameter c in mBJ) is infinite in this case. You have to fix the parameter c (to the value of bulk ZnO for instance) to avoid this problem (you can do it by creating manually case.in0abp, see the UG). For your problem, lapw0 is probably hanging in the brj.f subroutine because of Newton method. In the next WIEN2k release, brj.f will be replaced by a new one (attached to this email) without such problem. So, replace brj.f in SRC_lapw0 and recompile to have new executables lapw0 and lapw0_mpi. Also, fix the parameter c. F. Tran On Tue, 29 Apr 2014, Kamil Klier wrote: Dear Colleagues, I am seeking your advice for solving the following problem exemplified on a model of a Cu-ZnO slab (40 ZnO with one Cu(0) on the slab surface): After a successful completion of parallel sp -so -orb, the subsequent mBJ run stops in the lapw0 step within (after completing lapw0_grr with *.output0_grr completed with no error) which is frozen at the stage listed below between asterisks: ** lapw0 -grr -p (12:24:46) starting parallel lapw0 at Tue Apr 29 12:24:46 EDT 2014 .machine0 : processors running lapw0 in single mode 404.681u 60.392s 7:45.39 99.9% 0+0k 0+0io 0pf+0w lapw0 -p(12:32:31) starting parallel lapw0 at Tue Apr 29 12:32:32 EDT 2014 .machine0 : processors running lapw0 in single mode int:rho,tauw,grho,g2rho 2.824350877551655E-002 6.103772359501373E-004 8.304021873750874E-003 -5.082098170048767E-002 tauwrong= -4.495911213141860E-003 int:rho,tauw,grho,g2rho 2.825356952954721E-002 6.095285785363750E-004 8.299724832528738E-003 -5.083964511044604E-002 tauwrong= -4.491001032794553E-003 int:rho,tauw,grho,g2rho 2.706250413726011E-002 1.941298184091310E-003 1.449639819246514E-002 -4.116294968078159E-002 tauwrong= -5.376820894514224E-003 int:rho,tauw,grho,g2rho 2.707222807780667E-002 1.940275366823992E-003 1.449518227059034E-002 -4.118138094334088E-002 tauwrong= -5.374249039619829E-003 int:rho,tauw,grho,g2rho 2.509516009055439E-002 3.708033157499589E-003 1.929286766746054E-002 -2.311418448605970E-002 tauwrong= -9.069682710427986E-004 int:rho,tauw,grho,g2rho 2.510432669330462E-002 3.706885067692818E-003 1.929340340674948E-002 -2.313235104252417E-002 tauwrong= -9.063351511093207E-004 int:rho,tauw,grho,g2rho 8.029845099838655E-004 5.176735132921631E-004 1.289470918481737E-003 1.548234958760512E-003 tauwrong= 4.963361214083710E-004 int:rho,tauw,grho,g2rho 8.026535824516776E-004 5.174160846724353E-004 1.24593717297E-003 1.547070346152785E-003 tauwrong= 4.958243436286073E-004 int:rho,tauw,grho,g2rho 6.726180563432650E-004 4.323545213751433E-004 1.078535039428152E-003 1.083803658602449E-003 tauwrong= 3.060876913841199E-004 int:rho,tauw,grho,g2rho 6.723607160887903E-004 4.321348107839394E-004 1.078054675469817E-003 1.082698790040087E-003 tauwrong= 3.055804491221129E-004 055804491221129E-004 There is no error message - the job just hangs in this state, sometime in the first mBJ scf cycle, but other times in the n-th mBJ scf cycle (e.g. n = 7, or even 21). I have tried to alleviate possible linearization error by adding 1.0 Ry LOs for Cu3d, but with no success. I am using Wien2k-13.1, running the job at the Brookhaven National Lab CFN cluster, where we installed and successfully ran many Wien2k jobs, and can supply additional files for your analysis as needed. Previous successful completion of this job prior to mBJ indicates no problem within the CFN cluster and with our installation parameters. Our use of -orb is based on experience with pure ZnO, but the present problem persists with or without running LDA+U. Any hint/advice/experience would be highly appreciated. Regards, Kamil Klier Lehigh University e-mail k...@lehigh.edu subroutine brj(rho,grho,g2rho,tau,vxbrj,ir) !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989). !A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006). !E. Proynov, Z. Gan, and J. Kong, Chem. Phys. Lett. 455, 103 (2008). use xcparam implicit real*8(a-h,o-z) real*8 :: a(1:3), b(0:5), c(0:5), d(0:5), e(0:5), yp(0:5) save iint,isphere data iint/0/,isphere/0/ pi = 4d0*atan(1d0) vxbrj = 0d0 if (rho .gt. 1d-18) then tautf = (3d0/10d0)*(3d0*pi**2)**(2d0/3d0)*(2d0*rho)**(5d0/3d0) tauw = 0.125d0*grho*grho*2.d0/rho if (tau.lt.tauw) then tau_falsch=tau tau=tauw endif if (tau.eq.tauw .and. rho.lt.10.d0.and.ir.lt.900
Re: [Wien] (no subject)
Hi, the file AmO2.joint is created by the joint package and then used by the kram package. Did you execute x joint before x kram? F. Tran On Fri, 2 May 2014, Karima Karim wrote: Dear user I want to calculate the opticle properties of the tetragonal but I have the probleme Invalid null command. AmO2.joint could not be opened - check def-file 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w ___ 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] file case.klist_band
In the file inilpw.f (lapw1), case.klist* are read with 5100 FORMAT(A10,4I5,3F5.2,A3) for the old format and 5101 FORMAT(A10,4I10,3F5.2,A3) for the new format. So, it means at least 5 digits are allowed. On Mon, 19 May 2014, Parker, David S. wrote: Does anyone know if it is possible in the case.klist_band file to include k vectors consisting of 3 digit numbers, not 1 or 2 (the physical k-point is divided of course by the overall number, for which 3 digits seems OK)? I am trying to plot an off-symmetry point feature and need to use a 3-digit k-point identifier. Thanks, David Parker ___ 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] PW91 exchange-correlation functional indxc in case.in0-reg
Hi, As indicated in Sec. 4.5.9 of the user's guide, the purpose of the LDA or GGA calculation before mBJ is just to create case.r2v and case.vresp which are necessary for mBJ. It does not matter how converged (in terms of scf iterations) is this LDA/GGA calculation and which LDA or GGA was used. The indices of the functionals are in this file: $WIENROOT/SRC_lapw0/vxclm2.f F. Tran On Fri, 23 May 2014, Yedu Kondalu wrote: Dear users and experts, We are doing electronic structure calculations using Wien2k. In order to get reliable energy bands for semiconductors/insulators, we are using TB-mBJ functional. To perform TB-mBJ calculations first one has to do scf with standard LDA/GGA functional and then to continue with TB-mBJ potential. However, GGA consists of various kinds of parametrization such as PBE (13), PBESol (19), WC (11), PW91, etc. Now, what is the index number of PW91 in case.in0 file same as other mentioned ? Shall we do scf calculation with PW91 and continue with TB-mBJ calculations ? Thanks in advance Regards KONDAL ___ 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] How to get exact 25% doping ?
It's not possible to get 31 atoms in a 2*2*2 supercell, unless you manually removed one. I guess it should be 32 in your case. On Sun, 25 May 2014, Naseem Hassan wrote: Dear community Fellows I created a 2*2*2 supercell and got 31 Cd atoms. I want to replace Cd atoms by Zn atoms so that to get 25% of doping. 25% of 31 atoms is 7.75 which is not a whole number. How to obtain whole number to get exact 25% of doping ?. Thank You All Naseem ___ 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] warning: !!! Bravais lattice has changed.
Hi, you can find some informations in the answers to this question (at the very bottom of the page): https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09208.html On Thu, 29 May 2014, sonusha...@iitmandi.ac.in wrote: Dear all In doing the initialization of As element in the trigonal symmetry, space group number is 166 with a=b= 3.76 and c=10.5480 alpha and beta = 90 and gamma = 120 (Information from WWW-MINCRYST) atomic positions are 0.0 0.0 0.226 I am getting warning: !!! Bravais lattice has changed. Space group has changed to 12 (C 2/m), while I have used 166 (R-3m) space group. Why I am getting this error. ___ 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] Dear Wien2k users and developers
The problem is that spheres overlap which is forbidden. I don't think that your case.struct file is ok. Be aware that the values for a, b and c in case.struct are always in bohr. unit=ang in case.struct is only for the w2web interface. On Thu, 29 May 2014, Mian Fayyaz Ahmad wrote: I am making structure file of BiFeO3 space group R3 with lattice parameters a=b =5.5805 and c= 13.8763 (Angstrom) with angles alpha= beta = 90 gamma = 120 ( degree) during initialization i got an error. if i accept gmax value reduces to gmin in LSTAR. please help me how can strucure file can be made with above said space group. ERROR !!! RMT( 3)=2.0 AND RMT( 5)=2.0 SUMS TO 4.0 GT NNN-DIST= 2.26055 ERROR !!! RMT( 3)=2.0 AND RMT( 3)=2.0 SUMS TO 4.0 GT NNN-DIST= 2.32636 ERROR !!! RMT( 3)=2.0 AND RMT( 1)=2.0 SUMS TO 4.0 GT NNN-DIST= 2.34990 ERROR !!! RMT( 3)=2.0 AND RMT( 2)=2.0 SUMS TO 4.0 GT NNN-DIST= 2.97626 ERROR !!! RMT( 3)=2.0 AND RMT( 6)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.96941 ERROR !!! RMT( 4)=2.0 AND RMT( 2)=2.0 SUMS TO 4.0 GT NNN-DIST= 2.34990 ERROR !!! RMT( 4)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 2.94645 ERROR !!! RMT( 4)=2.0 AND RMT( 1)=2.0 SUMS TO 4.0 GT NNN-DIST= 2.97626 ERROR !!! RMT( 4)=2.0 AND RMT( 5)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.13382 ERROR !!! RMT( 5)=2.0 AND RMT( 2)=2.0 SUMS TO 4.0 GT NNN-DIST= 0.86519 ERROR !!! RMT( 6)=2.0 AND RMT( 3)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.96941 NN ENDS 0.1u 0.0s 0:00.13 100.0% 0+0k 0+320io 0pf+0w atom Z RMT-max RMT 1 83.0 1.20 0.47 2 83.0 0.47 0.47 3 26.0 1.14 1.14 4 26.0 1.14 1.14 5 8.0 0.39 0.39 6 8.0 1.82 0.39 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): Best Regards Mian Fayyaz AhmadPhD Research Scholar Magnetophotonics Research Lab. Department of Physics Sungkyunkwan University Suwon,440-746 Republic of Korea Cell# +821059295956 ___ 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] (no subject)
Your RMT spheres are too small, such that there is quite big core leakage. If possible, choose larger RMT spheres. On Thu, 29 May 2014, sikandar azam wrote: Dear ALl I am doing the initialization and got this problem 13 SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -9.8 :WARNING: 0.111 Sr CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.111 Sr CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.648 Ce CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.648 Ce CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: 0.021 N CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy LSTART ENDS 1.448u 0.044s 0:07.05 20.9% 0+0k 0+16064io 0pf+0w ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009
Re: [Wien] SO coupling and mBJ
Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community, I have successfully optimized GaN in the zinc blend phase using LSDA. After that, I got the band structure using LSDA and mBJ (P-semiconductor parameters : A=0.267, B=0.656 and e=1). I noticed that mBJ significantly improves the band gap, but the SO splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental value is about 16 meV. Well, I would like to know if there is some way to keep both quantities well described. All the best, Luis ___ 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] SO coupling and mBJ
Usually the effect does not consist of a rigid shift and in fact, mBJ does not seem that good for effective masses as shwon in these articles: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205212 http://iopscience.iop.org/0953-8984/24/20/205503/ http://scitation.aip.org/content/aip/journal/jap/114/18/10.1063/1.4829674 On Fri, 30 May 2014, Luis Ogando wrote: Dear Tran, Thank you for your comment. I am interested in extracting kp parameters (effective masses, ...) from the calculated band structure. Do you believe that the bands can be significantly deformed in theses results or the main effect should be a rigid displacement of the bands ? All the best, Luis 2014-05-30 13:45 GMT-03:00 t...@theochem.tuwien.ac.at: Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community, I have successfully optimized GaN in the zinc blend phase using LSDA. After that, I got the band structure using LSDA and mBJ (P-semiconductor parameters : A=0.267, B=0.656 and e=1). I noticed that mBJ significantly improves the band gap, but the SO splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental value is about 16 meV. Well, I would like to know if there is some way to keep both quantities well described. All the best, Luis ___ 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] why there is no case.in1c and case.in2c ?
Hi, according to my understanding, the box complex calculation (no inversion) is useless and misleading. One should never select it even if there is no inversion in the solid. So, do everything without selecting complex During initialization, WIEN2k will automatically determine if there is inversion or not, and create case.in1c and case.in2c if there is no inversion. F. Tran On Fri, 6 Jun 2014, lin chensheng wrote: Dear users: I want to do a no inversion caculation, and I select the complex calculation (no inversion) function at the begining session. Then I follow the w2web step by step until to the x dstart function, But there is no case.in1c and case.in2c produced, then the x dstart crashed saying that can not found the case.in1c and case.2c files. What is wrong? May I simply copy the case.in1_st to case.in1c, and copy cast.in2_st to case.in2c. When I do this and refresh the web, it shows the words complex selected just under the x dstart button, and the x dstart calculation can run smoothly. Is it right to do this? How can I produce the case.in1c and case.in2c automatically? Best regards Chensheng Lin ___ 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] got error when use mbj
Hi, it is difficult to answer without more information. Is there a message in lapw0.error? F. Tran On Fri, 4 Jul 2014, Tuan Vu wrote: Hello I make step by step in user's guide about mbj for zns and got error (last command run_lapw -i 80) start (Fri Jul 4 15:03:08 MSK 2014) with lapw0 (40/99 to go) cycle 1 (Fri Jul 4 15:03:08 MSK 2014) (40/99 to go) lapw0 -grr -p(15:03:08) starting parallel lapw0 at Fri Jul 4 15:03:08 MSK 2014 .machine0 : processors running lapw0 in single mode 2.3u 0.0s 0:02.39 99.5% 0+0k 0+1760io 0pf+0w lapw0 -p (15:03:11) starting parallel lapw0 at Fri Jul 4 15:03:11 MSK 2014 .machine0 : processors running lapw0 in single mode 0.1u 0.0s 0:00.14 92.8% 0+0k 0+472io 0pf+0w error: command /home/vutuan/WIEN_13K/lapw0para -c lapw0.def failed stop error Please help. ___ 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
