[Wien] lapw2.def failed ???
Dear Prof. P. Blaha and wien2k users, we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell calculation of antiferromagnetic Cr. The system shows an error like this stop error error: command /home/mishra/wien2k/lapw2 uplapw2.def failed 2.808u 0.184s 0:02.00 149.0%0+0k 0+968io 0pf+0w 0.775463595415941754.996137720228755.043014519304 lapw2 -up (23:58:22) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775463587848595 lapw1 -dn (23:57:00) 336.505u 3.180s 1:21.52 416.6% 0+0k 0+166840io 0pf+0w lapw1 -up (23:55:40) 338.905u 3.136s 1:19.75 428.8% 0+0k 0+166816io 0pf+0w :FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO lapw0 (23:55:12) 27.109u 0.240s 0:27.37 99.8% 0+0k 0+7400io 0pf+0w cycle 54(Sun Jun 24 23:55:12 IST 2012) (347/46 to go) :CHARGE convergence: 1 0.001 -.736 :ENERGY convergence: 1 0.0001 .9145 mixer (23:55:11) 1.240u 0.144s 0:00.56 246.4% 0+0k 0+14680io 0pf+0w lcore -dn (23:55:11) 0.036u 0.008s 0:00.04 75.0% 0+0k 0+856io 0pf+0w lcore -up (23:55:11) 0.036u 0.008s 0:00.04 75.0% 0+0k 0+856io 0pf+0w 61.439u 1.900s 0:16.99 372.7% 0+0k 0+4488io 0pf+0w 0.775465728942304754.996318253305755.043195022568 lapw2 -dn (23:54:54) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775465721374979 62.315u 2.016s 0:16.99 378.5% 0+0k 0+4488io 0pf+0w 0.775465728942304754.996318253305755.043195022568 lapw2 -up (23:54:37) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775465721374979 lapw1 -dn (23:53:17) 334.468u 3.092s 1:19.74 423.3% 0+0k 0+166824io 0pf+0w lapw1 -up (23:51:57) 337.681u 2.816s 1:19.95 425.8% 0+0k 0+166832io 0pf+0w lapw0 (23:51:30) 27.117u 0.260s 0:27.40 99.8% 0+0k 0+7400io 0pf+0w cycle 53(Sun Jun 24 23:51:30 IST 2012) (348/47 to go) Though the system seems to be converging completely, the error comes at the last cycle. The problem is only seen in the latest version of wien2k, there is no problem in the older version, even those had published. I have attached the struct file. My IFORT version is 11.1.072. We are unable to figure out the reason behind it ? The shown case shows EF not accurate warnig, but even if the warning is not there the problem arises at the end as shown. we have played with various input parameters like RMT, RKMAX, but problem still persists. Any suggestions will be helpful. Thank you and kind regards Susanta -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/daca2f8c/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: Ga_Cr.struct Type: application/octet-stream Size: 8189 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/daca2f8c/attachment.dll -- next part -- A non-text attachment was scrubbed... Name: Ga_Cr.in1 Type: application/octet-stream Size: 1927 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/daca2f8c/attachment-0001.dll
[Wien] LAPW takes too long
Dear wien2k users and developers, I tried to? calculate TiC in my dell inspiron laptop using intel fortran composer 11 and wien2k 11. the scf was completed successfully. But when i tried to calculate bandstructure using x lapw1 -band it takes too much time. the status windows is pink in colour and never end. Please help. Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/0062310e/attachment.htm
[Wien] LAPW1 error
Dear wien2k users and developers I have encountered several error message with wien2k11 using Intel Fortran composer 2011. Calculation of scf of TiC gives the following message LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw1 00431C4D hns_ 364 hns_tmp_.F lapw1 00411A73 calkpt_ 171 calkpt_tmp_.F lapw1 004470D3 MAIN__ 61 lapw1_tmp_.F lapw1 004088BC Unknown Unknown Unknown libc.so.6 0037B541ECDD Unknown Unknown Unknown lapw1 004087B9 Unknown Unknown Unknown stop error I tried again. But this time scf was successful but unable to run x lapw1 -band of bandstructure in the task. The following error message comes: forrtl: severe (24): end-of-file during read, unit 5, file /home/james/TiC1/TiC1.in1c Image PCRoutineLineSource lapw1c 0059997A Unknown Unknown Unknown lapw1c 00598476 Unknown Unknown Unknown lapw1c 004C7170 Unknown Unknown Unknown lapw1c 0048378F Unknown Unknown Unknown lapw1c 00482C97 Unknown Unknown Unknown lapw1c 004A2E81 Unknown Unknown Unknown lapw1c 0044380F inilpw_ 340 inilpw.f lapw1c 004465D3 MAIN__ 42 lapw1_tmp_.F lapw1c 0040892C Unknown Unknown Unknown libc.so.6 0037B541ECDD Unknown Unknown Unknown lapw1c 00408829 Unknown Unknown Unknown 0.004u 0.012s 0:00.14 7.1% 0+0k 4264+16io 19pf+0w error: command /home/james/wien2k/lapw1c lapw1.def failed What might be the cause of this error. please help thanks in advance Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/d1697ff9/attachment.htm
[Wien] problem with wien2k 11
Dear wien2k users and developers, I have successfully compiled wien2k 11 in my hp pavilion core i3 desktop. I have used intel fortran composer_xe_2011_sp1.9.293. but when I tried to run TiC I got the following error message: cycle 1 (Mon Jun 25 15:49:58 IST 2012) (40/99 to go)lapw0 (15:49:58) 1.675u 0.028s 0:02.09 80.8% 0+0k 17480+424io 64pf+0w lapw1 (15:50:00) Bus error (core dumped) 0.321u 0.038s 0:01.03 33.9% 0+0k 16320+664io 75pf+0w error: command /home/doren/wien2k/lapw1 lapw1.def failedstop error Please help to get me out of this error. Thanks in advance Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/17d75263/attachment.htm
[Wien] lapw2.def failed ???
On 25.06.2012 08:12, susanta mohanta wrote: we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell calculation of antiferromagnetic Cr. The system shows an error like this stop error error: command /home/mishra/wien2k/lapw2 uplapw2.def failed 2.808u 0.184s 0:02.00 149.0% 0+0k 0+968io 0pf+0w 0.775463595415941754.996137720228755.043014519304 lapw2 -up (23:58:22) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775463587848595 lapw1 -dn(23:57:00) 336.505u 3.180s 1:21.52 416.6% 0+0k 0+166840io 0pf+0w lapw1 -up(23:55:40) 338.905u 3.136s 1:19.75 428.8% 0+0k 0+166816io 0pf+0w :FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO lapw0 (23:55:12) 27.109u 0.240s 0:27.37 99.8% 0+0k 0+7400io 0pf+0w Though the system seems to be converging completely, the error comes at the last cycle. Dear Susanta, In the last iteration, after force convergence achieved, the runsp_lapw changes option TOT to FOR in the file case.in2, and lapw2 is to make, in addition, calculation of valence constituent of the force. 1. Try to find the exact place of the stop. Look in the file in2, is it o'k? Compare it with the previous one. What says error file (uplapw2.error)? How program works without parallelization? The problem is only seen in the latest version of wien2k, there is no problem in the older version, Which version exactly you tested? where it works and where does not? 2. Start from beginning with option FOR in in2 file. Check if it works - I mean first iterations. 3. Continue the calculation with clmfiles after scf cycle and in a new directory (take this new in2 file with option FOR). What happens? Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ --
[Wien] lapw2.def failed ???
Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f? You might try and see if it resolves the error. The fix was described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html On 6/24/2012 11:12 PM, susanta mohanta wrote: Dear Prof. P. Blaha and wien2k users, we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell calculation of antiferromagnetic Cr. The system shows an error like this stop error error: command /home/mishra/wien2k/lapw2 uplapw2.def failed 2.808u 0.184s 0:02.00 149.0% 0+0k 0+968io 0pf+0w 0.775463595415941754.996137720228755.043014519304 lapw2 -up (23:58:22) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775463587848595 lapw1 -dn(23:57:00) 336.505u 3.180s 1:21.52 416.6% 0+0k 0+166840io 0pf+0w lapw1 -up(23:55:40) 338.905u 3.136s 1:19.75 428.8% 0+0k 0+166816io 0pf+0w :FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO lapw0 (23:55:12) 27.109u 0.240s 0:27.37 99.8% 0+0k 0+7400io 0pf+0w cycle 54 (Sun Jun 24 23:55:12 IST 2012) (347/46 to go) :CHARGE convergence: 1 0.001 -.736 :ENERGY convergence: 1 0.0001 .9145 mixer (23:55:11) 1.240u 0.144s 0:00.56 246.4% 0+0k 0+14680io 0pf+0w lcore -dn (23:55:11) 0.036u 0.008s 0:00.04 75.0% 0+0k 0+856io 0pf+0w lcore -up (23:55:11) 0.036u 0.008s 0:00.04 75.0% 0+0k 0+856io 0pf+0w 61.439u 1.900s 0:16.99 372.7% 0+0k 0+4488io 0pf+0w 0.775465728942304754.996318253305755.043195022568 lapw2 -dn (23:54:54) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775465721374979 62.315u 2.016s 0:16.99 378.5% 0+0k 0+4488io 0pf+0w 0.775465728942304754.996318253305755.043195022568 lapw2 -up (23:54:37) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775465721374979 lapw1 -dn(23:53:17) 334.468u 3.092s 1:19.74 423.3% 0+0k 0+166824io 0pf+0w lapw1 -up(23:51:57) 337.681u 2.816s 1:19.95 425.8% 0+0k 0+166832io 0pf+0w lapw0 (23:51:30) 27.117u 0.260s 0:27.40 99.8% 0+0k 0+7400io 0pf+0w cycle 53 (Sun Jun 24 23:51:30 IST 2012) (348/47 to go) Though the system seems to be converging completely, the error comes at the last cycle. The problem is only seen in the latest version of wien2k, there is no problem in the older version, even those had published. I have attached the struct file. My IFORT version is 11.1.072. We are unable to figure out the reason behind it ? The shown case shows EF not accurate warnig, but even if the warning is not there the problem arises at the end as shown. we have played with various input parameters like RMT, RKMAX, but problem still persists. Any suggestions will be helpful. Thank you and kind regards Susanta ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/eff4404d/attachment.htm
[Wien] lapw2.def failed ???
thanks to both Lyudmila Dobysheva and Gavin Abo for your suggestions. I am trying these fixes. with regards susanta On Mon, Jun 25, 2012 at 6:11 PM, Gavin Abo gsabo at crimson.ua.edu wrote: Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f? You might try and see if it resolves the error. The fix was described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html On 6/24/2012 11:12 PM, susanta mohanta wrote: Dear Prof. P. Blaha and wien2k users, we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell calculation of antiferromagnetic Cr. The system shows an error like this stop error error: command /home/mishra/wien2k/lapw2 uplapw2.def failed 2.808u 0.184s 0:02.00 149.0% 0+0k 0+968io 0pf+0w 0.775463595415941754.996137720228755.043014519304 lapw2 -up (23:58:22) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775463587848595 lapw1 -dn(23:57:00) 336.505u 3.180s 1:21.52 416.6% 0+0k 0+166840io 0pf+0w lapw1 -up(23:55:40) 338.905u 3.136s 1:19.75 428.8% 0+0k 0+166816io 0pf+0w :FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO lapw0 (23:55:12) 27.109u 0.240s 0:27.37 99.8% 0+0k 0+7400io 0pf+0w cycle 54 (Sun Jun 24 23:55:12 IST 2012) (347/46 to go) :CHARGE convergence: 1 0.001 -.736 :ENERGY convergence: 1 0.0001 .9145 mixer (23:55:11) 1.240u 0.144s 0:00.56 246.4% 0+0k 0+14680io 0pf+0w lcore -dn (23:55:11) 0.036u 0.008s 0:00.04 75.0% 0+0k 0+856io 0pf+0w lcore -up (23:55:11) 0.036u 0.008s 0:00.04 75.0% 0+0k 0+856io 0pf+0w 61.439u 1.900s 0:16.99 372.7% 0+0k 0+4488io 0pf+0w 0.775465728942304754.996318253305755.043195022568 lapw2 -dn (23:54:54) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775465721374979 62.315u 2.016s 0:16.99 378.5% 0+0k 0+4488io 0pf+0w 0.775465728942304754.996318253305755.043195022568 lapw2 -up (23:54:37) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775465721374979 lapw1 -dn(23:53:17) 334.468u 3.092s 1:19.74 423.3% 0+0k 0+166824io 0pf+0w lapw1 -up(23:51:57) 337.681u 2.816s 1:19.95 425.8% 0+0k 0+166832io 0pf+0w lapw0 (23:51:30) 27.117u 0.260s 0:27.40 99.8% 0+0k 0+7400io 0pf+0w cycle 53 (Sun Jun 24 23:51:30 IST 2012) (348/47 to go) Though the system seems to be converging completely, the error comes at the last cycle. The problem is only seen in the latest version of wien2k, there is no problem in the older version, even those had published. I have attached the struct file. My IFORT version is 11.1.072. We are unable to figure out the reason behind it ? The shown case shows EF not accurate warnig, but even if the warning is not there the problem arises at the end as shown. we have played with various input parameters like RMT, RKMAX, but problem still persists. Any suggestions will be helpful. Thank you and kind regards Susanta ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/5f65bfce/attachment.htm
[Wien] Problem in LDA+U calculation
Dear All, I am doing a scf calculation for a particular non-collinear spin configuration. A am using LDA+U method. When I use the following case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 2 1 3 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07U J (Ry) 0.65 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program executes properly without any error. However when I use the other set of case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 3 2 2 2 3 2 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07 0.45 0.07U J (Ry) 0.65 0.07 0.45 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 2 3 2 index of 1st atom, number of L's, L1 2 2 3 2 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program stops by giving the error: error in Vorb. It is not writing case.vorbup/dn files. In the next set I just use U at the d states as well as at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve this problem. Waiting for suggestions. Best, Hena -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/308dca94/attachment-0001.htm
[Wien] Problem in LDA+U calculation
Dear Prof. Peter Blaha, Yes for lanthanides, the 5d states are delocalized and situated at the conduction region. I just want to vary the hybridization between O-p states and 5d states by giving a rigid sift of the 5d states away from the fermi level. In order to do so I applied a U at the 5d states. I do believe that the hybridization of the lanthanide 5d states with O-p playing some role to define the underlying physics that I am studying right now. Is there any other way to give a rigid sift? Regards, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 3:50 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation I know that Pavel Novak programmed orb so that it can read more l-values per atom. However, I've never tested this myself because I believe there is no physics in it. In other words: I do not know an atom where it makes sense to put a U for d and f states. For lanthanides the 5d density will be quite delocalized and anyway only some fraction is inside the atomic sphere. So unless you can convince me that you have a physically sensible system, I don't know if I should debug this ... Am 25.06.2012 17:45, schrieb Hena Das: Dear All, I am doing a scf calculation for a particular non-collinear spin configuration. A am using LDA+U method. When I use the following case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 2 1 3 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07U J (Ry) 0.65 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program executes properly without any error. However when I use the other set of case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 3 2 2 2 3 2 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07 0.45 0.07U J (Ry) 0.65 0.07 0.45 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 2 3 2 index of 1st atom, number of L's, L1 2 2 3 2 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program stops by giving the error: error in Vorb. It is not writing case.vorbup/dn files. In the next set I just use U at the d states as well as at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve this problem. Waiting for suggestions. Best, Hena ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Problem in LDA+U calculation
Yes, I am using Wienncm code. From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 4:00 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation I vaguely remember that around 2006, we changed something such that it should work, but I am not sure. If this is true, it could be that these changes were not included in the orb package of the NCM code (you are mentioning non-collinear spin configuration, right?). F. Tran On Mon, 25 Jun 2012, Peter Blaha wrote: I know that Pavel Novak programmed orb so that it can read more l-values per atom. However, I've never tested this myself because I believe there is no physics in it. In other words: I do not know an atom where it makes sense to put a U for d and f states. For lanthanides the 5d density will be quite delocalized and anyway only some fraction is inside the atomic sphere. So unless you can convince me that you have a physically sensible system, I don't know if I should debug this ... Am 25.06.2012 17:45, schrieb Hena Das: Dear All, I am doing a scf calculation for a particular non-collinear spin configuration. A am using LDA+U method. When I use the following case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 2 1 3 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07U J (Ry) 0.65 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program executes properly without any error. However when I use the other set of case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 3 2 2 2 3 2 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07 0.45 0.07U J (Ry) 0.65 0.07 0.45 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 2 3 2 index of 1st atom, number of L's, L1 2 2 3 2 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program stops by giving the error: error in Vorb. It is not writing case.vorbup/dn files. In the next set I just use U at the d states as well as at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve this problem. Waiting for suggestions. Best, Hena ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Problem in LDA+U calculation
In this case, Mr. Robert Laskowski should know how old is the orb package in Wienncm. I think that we changed also something in one of the lapw scripts. On Mon, 25 Jun 2012, Hena Das wrote: Yes, I am using Wienncm code. From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 4:00 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation I vaguely remember that around 2006, we changed something such that it should work, but I am not sure. If this is true, it could be that these changes were not included in the orb package of the NCM code (you are mentioning non-collinear spin configuration, right?). F. Tran On Mon, 25 Jun 2012, Peter Blaha wrote: I know that Pavel Novak programmed orb so that it can read more l-values per atom. However, I've never tested this myself because I believe there is no physics in it. In other words: I do not know an atom where it makes sense to put a U for d and f states. For lanthanides the 5d density will be quite delocalized and anyway only some fraction is inside the atomic sphere. So unless you can convince me that you have a physically sensible system, I don't know if I should debug this ... Am 25.06.2012 17:45, schrieb Hena Das: Dear All, I am doing a scf calculation for a particular non-collinear spin configuration. A am using LDA+U method. When I use the following case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 2 1 3 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07U J (Ry) 0.65 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program executes properly without any error. However when I use the other set of case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 3 2 2 2 3 2 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07 0.45 0.07U J (Ry) 0.65 0.07 0.45 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 2 3 2 index of 1st atom, number of L's, L1 2 2 3 2 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program stops by giving the error: error in Vorb. It is not writing case.vorbup/dn files. In the next set I just use U at the d states as well as at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve this problem. Waiting for suggestions. Best, Hena ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Problem in LDA+U calculation
Then I would even apply a U for O-p and shift them down. An alternative is to use mBJ + U, which will shift the 5d and O-p states properly, while the U will shift the localized 4f states. Am 25.06.2012 22:04, schrieb Hena Das: Dear Prof. Peter Blaha, Yes for lanthanides, the 5d states are delocalized and situated at the conduction region. I just want to vary the hybridization between O-p states and 5d states by giving a rigid sift of the 5d states away from the fermi level. In order to do so I applied a U at the 5d states. I do believe that the hybridization of the lanthanide 5d states with O-p playing some role to define the underlying physics that I am studying right now. Is there any other way to give a rigid sift? Regards, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pblaha at theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 3:50 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation I know that Pavel Novak programmed orb so that it can read more l-values per atom. However, I've never tested this myself because I believe there is no physics in it. In other words: I do not know an atom where it makes sense to put a U for d and f states. For lanthanides the 5d density will be quite delocalized and anyway only some fraction is inside the atomic sphere. So unless you can convince me that you have a physically sensible system, I don't know if I should debug this ... Am 25.06.2012 17:45, schrieb Hena Das: Dear All, I am doing a scf calculation for a particular non-collinear spin configuration. A am using LDA+U method. When I use the following case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 2 1 3 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07U J (Ry) 0.65 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program executes properly without any error. However when I use the other set of case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 3 2 2 2 3 2 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07 0.45 0.07U J (Ry) 0.65 0.07 0.45 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 2 3 2 index of 1st atom, number of L's, L1 2 2 3 2 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program stops by giving the error: error in Vorb. It is not writing case.vorbup/dn files. In the next set I just use U at the d states as well as at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve this problem. Waiting for suggestions. Best, Hena ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] Problem in LDA+U calculation
Dear Prof. Peter Blaha, Thank you for your suggestions. Regards, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 4:34 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation Then I would even apply a U for O-p and shift them down. An alternative is to use mBJ + U, which will shift the 5d and O-p states properly, while the U will shift the localized 4f states. Am 25.06.2012 22:04, schrieb Hena Das: Dear Prof. Peter Blaha, Yes for lanthanides, the 5d states are delocalized and situated at the conduction region. I just want to vary the hybridization between O-p states and 5d states by giving a rigid sift of the 5d states away from the fermi level. In order to do so I applied a U at the 5d states. I do believe that the hybridization of the lanthanide 5d states with O-p playing some role to define the underlying physics that I am studying right now. Is there any other way to give a rigid sift? Regards, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pblaha at theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 3:50 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation I know that Pavel Novak programmed orb so that it can read more l-values per atom. However, I've never tested this myself because I believe there is no physics in it. In other words: I do not know an atom where it makes sense to put a U for d and f states. For lanthanides the 5d density will be quite delocalized and anyway only some fraction is inside the atomic sphere. So unless you can convince me that you have a physically sensible system, I don't know if I should debug this ... Am 25.06.2012 17:45, schrieb Hena Das: Dear All, I am doing a scf calculation for a particular non-collinear spin configuration. A am using LDA+U method. When I use the following case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 2 1 3 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07U J (Ry) 0.65 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program executes properly without any error. However when I use the other set of case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 3 2 2 2 3 2 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07 0.45 0.07U J (Ry) 0.65 0.07 0.45 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 2 3 2 index of 1st atom, number of L's, L1 2 2 3 2 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program stops by giving the error: error in Vorb. It is not writing case.vorbup/dn files. In the next set I just use U at the d states as well as at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve this problem. Waiting for suggestions. Best, Hena ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Help on Local coordinate
Dear Wein2k users, Please, I would want to draw a local coordinate of FeTe with 2 Fe and 2 Te per unit cell. Assuming their respective positions are as follow: Fe1: 0.8? -0.4?? 0.4 0.0? 0.7? 0.7 -0.5? -0.5? 0.5 Fe2: -0.4? 0.8? 0.4 0.7 0.0? 0.7 0.5? 0.5? -0.5 Te: 1 0 0 0 1 0 0 0 1 Te2: -1 0 0 0 -1 0 0 0 1 Can somebody advice me on how to draw these atoms with their respective local coordinate? A sketch on how this should look like will be highly appreciated Thanks for your help. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/0aa39d15/attachment.htm
