[Wien] Suggestions on min_lapw

Laurence Marks L-marks at northwestern.edu
Mon May 21 13:06:56 CEST 2012


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 ****
>
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