You have overlapping spheres. Reduce your RMT. --------------------------- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On May 21, 2012 5:56 AM, "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in> wrote:
> ******** > > Dear ****Dr.**** ** **Marks****, and ********Dr.**** ****Blaha********, ** > ** > > I revised my test.inM file to **** > > NEW1 3.00 # PORT/NEWT; tolf, Initial Trust Radius**** > > 1.0 1.0 1.0 1.0 #Atom 1 Generated by pairhess**** > > 1.0 1.0 1.0 1.0 #Atom 2 Generated by pairhess**** > > 1.0 1.0 1.0 1.0 #Atom 3 Generated by pairhess**** > > 1.0 1.0 1.0 1.0 #Atom 4 Generated by pairhess**** > > 1.0 1.0 1.0 1.0 #Atom 5 Generated by pairhess**** > > 1.0 1.0 1.0 1.0 #Atom 6 Generated by pairhess**** > > ** ** > > I notice the same error. **** > > The outputM file shows **** > > ** ** > > Minimization Method: NEW1**** > > force converg.:natom,i 1 1 -0.2548D+01 3.0000 Converged**** > > force converg.:natom,i 1 2 -0.6663D+01 3.0000 Active**** > > force converg.:natom,i 1 3 0.0000D+00 3.0000 Converged**** > > force converg.:natom,i 2 1 0.5081D-01 3.0000 Converged**** > > force converg.:natom,i 2 2 -0.2647D+01 3.0000 Converged**** > > force converg.:natom,i 2 3 0.0000D+00 3.0000 Converged**** > > force converg.:natom,i 3 1 -0.4023D+01 3.0000 Active**** > > force converg.:natom,i 3 2 -0.1223D+02 3.0000 Active**** > > force converg.:natom,i 3 3 0.0000D+00 3.0000 Converged**** > > force converg.:natom,i 4 1 -0.3287D+01 3.0000 Active**** > > force converg.:natom,i 4 2 -0.8216D+01 3.0000 Active**** > > force converg.:natom,i 4 3 0.0000D+00 3.0000 Converged**** > > force converg.:natom,i 5 1 -0.4687D+01 3.0000 Active**** > > force converg.:natom,i 5 2 0.8912D+01 3.0000 Active**** > > force converg.:natom,i 5 3 0.0000D+00 3.0000 Converged**** > > force converg.:natom,i 6 1 0.3387D+02 3.0000 Active**** > > force converg.:natom,i 6 2 0.2120D+02 3.0000 Active**** > > force converg.:natom,i 6 3 0.0000D+00 3.0000 Converged**** > > mean tolf value: 3.000000000000000E-003**** > > grep ?e:ENE *mini shows **** > > [sghosh at hn1 test]$ grep -e:ENE *mini**** > > :ENE : ********** TOTAL ENERGY IN Ry = -288687.41860500**** > > :ENE : ********** TOTAL ENERGY IN Ry = -288687.14214036**** > > :ENE : ********** TOTAL ENERGY IN Ry = -288687.15151290**** > > :ENE : ********** TOTAL ENERGY IN Ry = -288687.15893411**** > > :ENE : ********** TOTAL ENERGY IN Ry = -288687.17002997**** > > ** ** > > Grep ?e:FGL001 *mini**** > > [sghosh at hn1 test]$ grep -e:FGL001 *mini**** > > :FGL001: 1.ATOM -1.090037308 5.338981346 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -0.199763193 0.827118403 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -0.886810013 -1.511405007 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -1.579630337 -6.056815168 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -2.111947285 9.192026358 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -2.377528409 6.571235796 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -2.983746191 1.302126904 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -2.677750549 -4.559875274 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -0.543863954 12.795068023 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -1.184722752 9.028638624 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -1.654685871 5.837657064 > 0.000000000 to**** > > ****tal**** forces**** > > :FGL001: 1.ATOM -2.655811238 -0.237905619 > 0.000000000 to**** > > ****tal**** forces**** > > grep ?e:POS001 *mini shows **** > > ** ** > > [sghosh at hn1 test]$ grep -e:POS001 *mini**** > > :POS001: ATOM -1 POSITION = 0.99965 0.25121 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.99943 0.25234 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.99937 0.25254 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.99905 0.25241 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.99989 0.25048 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.99964 0.25118 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.99901 0.25135 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.99997 0.25068 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.99991 0.25115 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > 000 Zr1**** > > :POS001: ATOM -1 POSITION = 0.99973 0.25177 0.50000 MULTIPLICITY = 2 > ZZ= 40.**** > > **00 **Zr1**** > > ** ** > > ** ** > > The mini.error shows **** > > [sghosh at hn1 test]$ cat mini.error**** > > 'NN' - overlapping spheres**** > > 'NN' - RMT( 6)=2.50000 AND RMT( 6)=2.50000**** > > 'NN' - SUMS TO 5.00500 WITHIN 0.00500 OF NNN-DIST= 4.99819**** > > ** ** > > The volume and c/a optimization of this structure has already been > completed. So there is no problem with the structure. I have chosen RMT=2.5 > and rkmax=7.00 (for mini) (rkmax was 8.00 for c/a and volume optimization) > **** > > ** ** > > I am not able to trace out the reasons for this problem. Can you please > suggest a few hints Sir, **** > > ** ** > > Regards **** > > ** ** > > Suddhasattwa **** > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120521/ea11d6dc/attachment.htm>