[Wien] Suggestions on Hellmann-Feynman File: Forces (2)

[Ghosh SUDDHASATTWA]

Dear Wien2k users and Prof. Blaha, 

I repeated the calculation using -fc 0.03 and got the following result

 

 

Sum of forces (should be zero) for case   1:    0.1190    0.0000   -0.0080

Sum of forces (should be zero) for case   2:   -0.1080    0.0000   -0.0090

Sum of forces (should be zero) for case   3:   -0.0050    0.0300   -0.0050

Sum of forces (should be zero) for case   4:   -0.0020   -0.0240   -0.0030

Sum of forces (should be zero) for case   5:    0.0020    0.0000    0.0790

Sum of forces (should be zero) for case   6:    0.0140    0.0000   -0.0970

Sum of forces (should be zero) for case   7:   -0.0050    0.0000    0.0180

Sum of forces (should be zero) for case   8:    0.0120    0.0000   -0.0080

Sum of forces (should be zero) for case   9:   -0.0010   -0.0140   -0.0080

Sum of forces (should be zero) for case  10:   -0.0060   -0.0020   -0.0020

Sum of forces (should be zero) for case  11:    0.0000    0.0000    0.0250

Sum of forces (should be zero) for case  12:    0.0020    0.0000   -0.0210

Sum of forces (should be zero) for case  13:   -0.1100    0.0000   -0.0050

Sum of forces (should be zero) for case  14:    0.1070    0.0000    0.0050

Sum of forces (should be zero) for case  15:    0.0080   -0.0250    0.0030

Sum of forces (should be zero) for case  16:    0.0000    0.0260    0.0050

Sum of forces (should be zero) for case  17:    0.0050    0.0000   -0.1250

Sum of forces (should be zero) for case  18:   -0.0040    0.0000    0.1110

Sum of forces of all displacements:    0.5100    0.1210    0.5370

 

The case.dat file shows the following 

 

! Phonon-file by phonon2wien2k from AB2_PHONON.d45

! :RKM : MATRIX SIZE 872LOs: 184 RKM= 7.00 WEIGHT= 4.00 PGR:

! :KPT : NUMBER OF K-POINTS: 1188

   9.997193   0.000000   0.000000

   0.000000   3.068478   0.000000

   0.000000   0.000000   8.830979

         0.3750000  0.0000000  0.2500000      0.0030010   0.0000000
0.0000000

  1 A   0.8750000 0.0000000 0.2500000       0.7390    0.0000   -2.4070

  2 A   0.3750000 0.0000000 0.2500000      -8.3820    0.0000   -2.3540

  3 A   0.6250000 0.0000000 0.7500000       0.0980    0.0000    2.6420

  4 A   0.1250000 0.0000000 0.7500000       0.1120    0.0000    2.1900

  5 A   0.8750000 0.5000000 0.5833333       0.0190    0.0000   19.1500

  6 A   0.3750000 0.5000000 0.5833333       0.4870    0.0000   19.1400

  7 A   0.6250000 0.5000000 0.4166667       1.5450    0.0000  -18.1250

  8 A   0.1250000 0.5000000 0.4166667       1.4110    0.0000  -20.0530

  9 B   0.6250000 0.5000000 0.0833333       1.9550    0.0000  -32.9730

 10 B   0.1250000 0.5000000 0.0833333       1.7870    0.0000  -30.8230

 11 B   0.8750000 0.5000000 0.9166667       0.3670    0.0000   31.8020

 12 B   0.3750000 0.5000000 0.9166667      -0.0190    0.0000   31.8030

 

 

Please note that the z-component (last column) has a significant force. Can
anybody suggest on how to attack this issue? The supercell taken was 2x1x1

RMT=2.50 for all atoms was taken. 

 

Thanks and regards 

 

Suddhasattwa 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110125/b5a58b1e/attachment.htm>