Respected Sir Gavin Abo
I selected new generated structure file suggested by you and Wien2k. I face the new error in initializing step as fallow, Commandline: *x symmetry * Program input is: *""* alpha(3) .lt. 89.8; reset to 90.1 ERROR: negative position in rstruc. Please report 0.000u 0.000s 0:00.04 0.0% 0+0k 1952+16io 6pf+0w Kindly suggest remedy Thank You On Sun, Dec 15, 2013 at 10:48 PM, Gavin Abo <[email protected]> wrote: > You might need to use the script 100atomfix_lapw [ > http://www.wien2k.at/reg_user/faq/99atoms.html]. > > To remove those "x nn" warnings, you can accept the use of the new struct > file that the initialization suggests [http://zeus.theochem.tuwien. > ac.at/pipermail/wien/2012-January/015966.html], but it's a good idea to > check afterwards that the structure looks correct in xcrysden. > > On 12/15/2013 3:47 AM, Naseem Hassan wrote: > >> Respected Senior Members, >> >> I am trying to initialize Wien97 struct file generated by XCrySDen >> program. I am trying to execute relaxed structures from SIESTA through >> wien2k code. >> >> In general what is the proper alteration in Wien97 structure file to >> execute it without error ? Also Kindly guide how to avoid the fallowing >> warnings ''xnn'' step of the Initialization >> >> pecify nn-bondlength factor: (usually=2) [and optionally dlimit (about >> 1.d-5)] >> DSTMAX: 23.0526088200000 >> iix,iiy,iiz 3 3 2 >> >> ATOM 1 C ATOM 6 C >> RMT( 1)=1.28500 AND RMT( 6)=1.28500 >> SUMS TO 2.57000 LT. NN-DIST= 2.67007 >> >> ATOM 2 C ATOM 1 C >> RMT( 2)=1.32720 AND RMT( 1)=1.28500 >> SUMS TO 2.61220 LT. NN-DIST= 2.75434 >> >> ATOM 3 C ATOM 4 C >> RMT( 3)=1.27920 AND RMT( 4)=1.27920 >> SUMS TO 2.55840 LT. NN-DIST= 2.65833 >> >> ATOM 4 C ATOM 3 C >> RMT( 4)=1.27920 AND RMT( 3)=1.27920 >> SUMS TO 2.55840 LT. NN-DIST= 2.65833 >> >> ATOM 5 C ATOM 12 C >> RMT( 5)=1.32280 AND RMT( 12)=1.32200 >> SUMS TO 2.64480 LT. NN-DIST= 2.74554 >> >> ATOM 6 C ATOM 1 C >> RMT( 6)=1.28500 AND RMT( 1)=1.28500 >> SUMS TO 2.57000 LT. NN-DIST= 2.67008 >> >> ATOM 7 C ATOM 4 C >> RMT( 7)=1.28150 AND RMT( 4)=1.27920 >> SUMS TO 2.56070 LT. NN-DIST= 2.66301 >> >> ATOM 8 Si ATOM 7 C >> RMT( 8)=1.52980 AND RMT( 7)=1.28150 >> SUMS TO 2.81130 LT. NN-DIST= 3.15951 >> >> ATOM 9 C ATOM 10 C >> RMT( 9)=1.27720 AND RMT( 10)=1.27720 >> SUMS TO 2.55440 LT. NN-DIST= 2.65443 >> >> ATOM 10 C ATOM 9 C >> RMT( 10)=1.27720 AND RMT( 9)=1.27720 >> SUMS TO 2.55440 LT. NN-DIST= 2.65443 >> >> ATOM 11 C ATOM 12 C >> RMT( 11)=1.32200 AND RMT( 12)=1.32200 >> SUMS TO 2.64400 LT. NN-DIST= 2.74393 >> >> ATOM 12 C ATOM 11 C >> RMT( 12)=1.32200 AND RMT( 11)=1.32200 >> SUMS TO 2.64400 LT. NN-DIST= 2.74393 >> 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: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp 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: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: ityp 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: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> WARNING: ityp not equal. PLEASE CHECK outputnn-file >> >> NN created a new 2.struct_nn file >> NN created a new CASE.STRUCT_NN FILE >> 0.0u 0.0s 0:00.03 66.6% 0+0k 0+376io 0pf+0w >> >> Thank You >> > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html >
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