Dear Prof. Gavin, Thank you for your suggestion. It's working fine now.
with regards, On Wed, 24 Jun 2020 at 17:56, Gavin Abo <gs...@crimson.ua.edu> wrote: > Probably you need to use special labels like that described on the webpage > at: > > http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html > > > On 6/24/2020 2:28 AM, shamik chakrabarti wrote: > > Dear Prof. Gavin, > > If I accept the new struct file created by nn > I am not able to model AFM order. what to do? > > Looking forward to hearing from you. > > with regards, > > On Wed, 24 Jun 2020 at 08:01, Gavin Abo <gs...@crimson.ua.edu> wrote: > >> If a struct file fails during initialization (init_lapw), it is very >> likely that it will fail and not work during the scf. Your failed error >> during the scf seems to be proof of that as during init_lapw your struct >> file seems to fail right away during the nn step with errors "Mult not >> equal. PLEASE CHECK outputnn-file": >> >> username@computername:~/wiendata/FeO_V$ ls -l FeO_V.struct >> -rw-r--r-- 1 username username 6781 Jun 23 14:14 FeO_V.struct >> username@computername:~/wiendata/FeO_V$ init_lapw -s nn >> next is nn >> next is nn >> > nn (20:25:10) specify nn-bondlength factor: (usually=2) [and >> optionally dlimit, dstmax (about 1.d-5, 20)] >> 2 >> DSTMAX: 20.000000000000000 >> iix,iiy,iiz 4 4 4 >> 31.615120000000001 31.615120000000001 31.615120000000001 >> >> ATOM 1 Fe ATOM 8 O >> RMT( 1)=2.06000 AND RMT( 8)=1.77000 >> SUMS TO 3.83000 LT. NN-DIST= 3.95189 >> >> ATOM 2 Fe ATOM 5 O >> RMT( 2)=2.06000 AND RMT( 5)=1.77000 >> SUMS TO 3.83000 LT. NN-DIST= 3.95189 >> >> ATOM 3 Fe ATOM 5 O >> RMT( 3)=2.06000 AND RMT( 5)=1.77000 >> SUMS TO 3.83000 LT. NN-DIST= 3.95189 >> >> ATOM 4 Fe ATOM 5 O >> RMT( 4)=2.06000 AND RMT( 5)=1.77000 >> SUMS TO 3.83000 LT. NN-DIST= 3.95189 >> >> ATOM 5 O ATOM 2 Fe >> RMT( 5)=1.77000 AND RMT( 2)=2.06000 >> SUMS TO 3.83000 LT. NN-DIST= 3.95189 >> >> ATOM 6 O ATOM 3 Fe >> RMT( 6)=1.77000 AND RMT( 3)=2.06000 >> SUMS TO 3.83000 LT. NN-DIST= 3.95189 >> >> ATOM 7 O ATOM 2 Fe >> RMT( 7)=1.77000 AND RMT( 2)=2.06000 >> SUMS TO 3.83000 LT. NN-DIST= 3.95189 >> >> ATOM 8 O ATOM 2 Fe >> RMT( 8)=1.77000 AND RMT( 2)=2.06000 >> SUMS TO 3.83000 LT. NN-DIST= 3.95189 >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> >> NN created a new FeO_V.struct_nn file >> STOP NN created a new CASE.STRUCT_NN FILE >> 0.0u 0.0s 0:01.72 1.1% 0+0k 0+72io 0pf+0w >> -----> check in FeO_V.outputnn for overlapping spheres, >> coordination and nearest neighbor distances >> nn has created a new struct file with different multiplicities >> On 6/23/2020 8:27 AM, shamik chakrabarti wrote: >> >> Dear Wien2k users, >> I want to simulate antiferromagnetism in >> FeO. For that I have created a struct file (attached in the mail) in which >> the nearest neighbour Fe are presented as inequivalent atoms. I have edited >> the case.inst file and flip the spin of nearest neighbour Fe atoms. I have >> also added U = 5eV for all the Fe (4 in numbers) atoms. During volume >> optimization I got the following error >> >> cycle 1 (Tue Jun 23 19:44:11 IST 2020) (40/99 to go) >> >> > lapw0 (19:44:11) 12.4u 0.1s 0:06.79 185.7% 0+0k 0+6072io 0pf+0w >> > lapw1 -up -orb (19:44:18) 42.8u 20.6s 0:24.38 260.2% 0+0k >> 0+41480io 0pf+0w >> > lapw1 -dn -orb (19:44:42) 44.7u 19.3s 0:19.66 326.1% 0+0k >> 0+41440io 0pf+0w >> > lapw2 -up -orb (19:45:02) 0.0u 0.0s 0:00.02 300.0% 0+0k 0+8io >> 0pf+0w >> error: command /usr/local/Wien2k/lapw2 uplapw2.def failed >> >> > stop error >> >> The case.output2up & case.scf2up are empty. >> >> Thanks in advance. >> >> with regards, >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, 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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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