The ABINIT Users Mailing List ( CLOSED )

[Petr <sestak@kn.vutbr.cz>]

Hi Matthieu and P. Ganesh,

My script has been written in Perl language (easy to modify the source code).
So it works like an external program controlling the Abinit code this way:
1. standard GS computation
2. reading output file (stress tensor)
3. changing RPRIM according to this tensor
4. write new rprim parameters to Abinit input file
5. another GS computation

I think that, the best option is to send this script to you. In such case you
will be able to completely examine my procedures. But, I cannot send it yet.
For better understanding I must insert some comments. I will try to do this in
next few days.

I also tried to make a relaxation similar to P. Ganesh's problem. I created 
the
a monoclinic structure (on which I was working in past). This structure was
fully relaxed and at the next step I slightly increased two RPRIM parameters.
Namely vector r1 and r2. I think that this is very similar to P. Ganesh's
problem.

Changes of RPRIM:
from

acell 3*1
#ndtset 27
rprim
5.5745903663 0.0 -1.9734049896701998E-7
0.0 7.6047970471 0.0 
-1.907753573071119 0.0 8.809662337914272

to

5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
3.000000000     0.000000000     8.710325862

Given RPRIM parameters I tried to relax with the fixed values of r1 and r2,
only third vector has been relaxed and the monoclinic structure (stress 
tensor)
has relaxed to values smaller than 100 MPa excluding sigma1 and sigma2 (The
values connected with fixed vectors).

Best regards

Petr Sestak
Institute of Physical Engineering
Faculty of Mechanical Engineering
Brno University of Technology
 

The results from scripts follows:

------step number 0 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
3.000000000     0.000000000     8.710325862
Volume: 3.8082910E+02
Stress tenzor: [Pressure=  8.1604E+00 GPa]
 7.281258800 0.000000000
 -8.700838310 11.137984300
 -23.061477200 0.000000000
-----------------End this step------------------

------step number 1 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
2.514922637     0.000000000     9.145875041
Volume: 3.9987199E+02
Stress tenzor: [Pressure= -1.2970E+00 GPa]
 10.612008000 0.000000000
 -0.085749963 10.781491100
 -6.635116200 0.000000000
-----------------End this step------------------

------step number 2 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
2.021891785     0.000000000     9.192353792
Volume: 4.0190412E+02
Stress tenzor: [Pressure= -3.4553E+00 GPa]
 10.419714400 0.000000000
 2.327386670 11.618160200
 -2.381078700 0.000000000
-----------------End this step------------------

------step number 3 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
1.487900590     0.000000000     9.140563632
Volume: 3.9963977E+02
Stress tenzor: [Pressure= -4.2030E+00 GPa]
 9.177427320 0.000000000
 3.626077960 12.295280300
 -0.194476195 0.000000000
-----------------End this step------------------

------step number 4 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
0.925971630     0.000000000     9.054425724
Volume: 3.9587368E+02
Stress tenzor: [Pressure= -4.6046E+00 GPa]
 7.762300460 0.000000000
 4.553141900 12.128166900
 1.498459130 0.000000000
-----------------End this step------------------

------step number 5 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
0.376903698     0.000000000     8.957570971
Volume: 3.9163904E+02
Stress tenzor: [Pressure= -4.5089E+00 GPa]
 6.290619270 0.000000000
 4.844391330 10.911146500
 2.391747330 0.000000000
-----------------End this step------------------

------step number 6 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-0.111783148    0.000000000     8.872735974
Volume: 3.8792992E+02
Stress tenzor: [Pressure= -4.1213E+00 GPa]
 5.076549370 0.000000000
 4.682137760 9.014612620
 2.605282610 0.000000000
-----------------End this step------------------

------step number 7 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-0.511704536    0.000000000     8.808426429
Volume: 3.8511821E+02
Stress tenzor: [Pressure= -3.5879E+00 GPa]
 4.167611390 0.000000000
 4.283312620 7.053239790
 2.312843620 0.000000000
-----------------End this step------------------

------step number 8 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-0.822344255    0.000000000     8.765354764
Volume: 3.8323505E+02
Stress tenzor: [Pressure= -3.3417E+00 GPa]
 3.809537330 0.000000000
 4.124722940 5.402785040
 2.090918570 0.000000000
-----------------End this step------------------

------step number 9 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.059130893    0.000000000     8.732586581
Volume: 3.8180237E+02
Stress tenzor: [Pressure= -2.9764E+00 GPa]
 3.484146860 0.000000000
 3.834445790 4.106442910
 1.610526950 0.000000000
-----------------End this step------------------

------step number 10 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.238430234    0.000000000     8.712140686
Volume: 3.8090844E+02
Stress tenzor: [Pressure= -2.7177E+00 GPa]
 3.296868160 0.000000000
 3.620358720 3.153391830
 1.235977730 0.000000000
-----------------End this step------------------

------step number 11 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.375794200    0.000000000     8.699362929
Volume: 3.8034978E+02
Stress tenzor: [Pressure= -2.5522E+00 GPa]
 3.208357210 0.000000000
 3.483856620 2.436016620
 0.964385201 0.000000000
-----------------End this step------------------

------step number 12 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.481753163    0.000000000     8.690951606
Volume: 3.7998202E+02
Stress tenzor: [Pressure= -2.4145E+00 GPa]
 3.141047890 0.000000000
 3.366949370 1.899145870
 0.735449369 0.000000000
-----------------End this step------------------

------step number 13 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.564280087    0.000000000     8.685846668
Volume: 3.7975883E+02
Stress tenzor: [Pressure= -2.5525E+00 GPa]
 3.329504990 0.000000000
 3.514838790 1.567104320
 0.813097714 0.000000000
-----------------End this step------------------

------step number 14 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.632338226    0.000000000     8.676916292
Volume: 3.7936838E+02
Stress tenzor: [Pressure= -2.1561E+00 GPa]
 3.013095030 0.000000000
 3.143716390 1.200203770
 0.311427363 0.000000000
-----------------End this step------------------

------step number 15 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.684408564    0.000000000     8.678605297
Volume: 3.7944222E+02
Stress tenzor: [Pressure= -2.0370E+00 GPa]
 2.911553390 0.000000000
 3.031115480 0.931213894
 0.168248380 0.000000000
-----------------End this step------------------

------step number 16 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.724816753    0.000000000     8.682067536
Volume: 3.7959360E+02
Stress tenzor: [Pressure= -2.4329E+00 GPa]
 3.318422100 0.000000000
 3.411052130 0.756435417
 0.569319242 0.000000000
-----------------End this step------------------

------step number 17 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.757653870    0.000000000     8.673762494
Volume: 3.7923049E+02
Stress tenzor: [Pressure= -2.0749E+00 GPa]
 3.017335900 0.000000000
 3.080891890 0.606146016
 0.126494144 0.000000000
-----------------End this step------------------

------step number 18 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.783941703    0.000000000     8.675797928
Volume: 3.7931948E+02
Stress tenzor: [Pressure= -2.1294E+00 GPa]
 3.088332970 0.000000000
 3.126039360 0.548900336
 0.173740262 0.000000000
-----------------End this step------------------

------step number 19 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.807752445    0.000000000     8.676171953
Volume: 3.7933583E+02
Stress tenzor: [Pressure= -2.1047E+00 GPa]
 3.064693290 0.000000000
 3.112987430 0.375781992
 0.136351456 0.000000000
-----------------End this step------------------

------step number 20 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.824054191    0.000000000     8.676019531
Volume: 3.7932917E+02
Stress tenzor: [Pressure= -2.0311E+00 GPa]
 3.002001260 0.000000000
 3.039948400 0.324590164
 0.051388719 0.000000000
-----------------End this step------------------

------step number 21 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.838134944    0.000000000     8.677642333
Volume: 3.7940012E+02
Stress tenzor: [Pressure= -2.1399E+00 GPa]
 3.113899320 0.000000000
 3.146186320 0.273481411
 0.159536621 0.000000000
-----------------End this step------------------

------step number 22 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.850000813    0.000000000     8.676002606
Volume: 3.7932843E+02
Stress tenzor: [Pressure= -2.1675E+00 GPa]
 3.153307990 0.000000000
 3.176970350 0.218549596
 0.172156870 0.000000000
-----------------End this step------------------

------step number 23 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.859481497    0.000000000     8.673543290
Volume: 3.7922090E+02
Stress tenzor: [Pressure= -2.1661E+00 GPa]
 3.169501810 0.000000000
 3.186283240 0.171369992
 0.142521664 0.000000000
-----------------End this step------------------

------step number 24 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.866913422    0.000000000     8.671428083
Volume: 3.7912842E+02
Stress tenzor: [Pressure= -2.4301E+00 GPa]
 3.427865290 0.000000000
 3.394975970 0.284390016
 0.467579158 0.000000000
-----------------End this step------------------

------step number 25 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.879243760    0.000000000     8.661919004
Volume: 3.7871267E+02
Stress tenzor: [Pressure= -1.9563E+00 GPa]
 3.030260150 0.000000000
 3.007922660 0.076626228
 -0.169170301 0.000000000
-----------------End this step------------------

------step number 26 --------
Relative primitive vectors: 
5.674590366     0.000000000     -0.000000197
0.000000000     7.704797047     0.000000000
-1.882562411    0.000000000     8.667035019
Volume: 3.7893635E+02
Stress tenzor: [Pressure= -2.1680E+00 GPa]
 3.237143250 0.000000000
 3.253915080 0.073958679
 0.013055492 0.000000000
-----------------End this step------------------