[Wien] Suggestions on min_lapw

[Ghosh SUDDHASATTWA]

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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