Re: [SIESTA-L] MD-calculation
On Sat, 21 Oct 2006, Michael Shin wrote: | Hello Dear users | I am trying to find the Eqlubrium volume of my system. I found it from total enery calculations . now I want to find it again using MD-CG methohs. | During calculations the Pressure is fluctutating and is given below. | The volume seems to be constant. | Can any one tell me that is there is some problem in my calculations? Michael: most probably you forgot to set MD.VariableCell T Moreover (although not related to you problem) check that your MeshCutoff (150 Ry) is sufficient for your system (look that the sum of forces over all atoms be small enough), because it is essential for geting forces and relaxation right. Best regards, Andrei Postnikov +-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] http://www.home.uni-osnabrueck.de/apostnik/ --+
Re: [SIESTA-L] MD-calculation
Hello Dear users I am trying to find the Eqlubrium volume of my system. I found it from total enery calculations . now I want to find it again using MD-CG methohs. I have started my calculations on Start of run: 9-OCT-2006 18:46:33 and still it is running (october 22). this 8 atom system(Magnetic) fow which i used %block kgrid_Monkhorst_Pack 4 0 0 0.0 0 4 0 0.0 0 0 4 0.0 %endblock kgrid_Monkhorst_Pack MeshCutoff 150 Ry DZP. During calculations the Pressure is fluctutating and is given below. The volume seems to be constant. Can any one tell me that is there is some problem in my calculations? siesta: Pressure (static): -25.5371 kBarsiesta: Pressure (static): -21.6231 kBarsiesta: Pressure (static): -21.7949 kBar siesta: Pressure (static): 4.835726 kBarsiesta: Pressure (static): 36.27107 kBarsiesta: Pressure (static): 18.17833 kBarsiesta: Pressure (static): 33.60259 kBarsiesta: Pressure (static): 22.75662 kBarsiesta: Pressure (static): 11.50936 kBarsiesta: Pressure (static): -17.6894 kBarsiesta: Pressure (static): -11.1495 kBar siesta: Pressure (static): -22.5236 kBarsiesta: Pressure (static): -19.9923 kBarsiesta: Pressure (static): 15.91971 kBarsiesta: Pressure (static): -17.4674 kBarsiesta: Pressure (static): 18.10778 kBarsiesta: Pressure (static): -15.6199 kBarsiesta: Pressure (static): 17.43267 kBarsiesta: Pressure (static): 15.81083 kBar siesta: Pressure (static): 16.82762 kBarsiesta: Pressure (static): -18.9695 kBarsiesta: Pressure (static): 15.95198 kBarsiesta: Pressure (static): -16.4675 kBarsiesta: Pressure (static): 18.46675 kBarsiesta: Pressure (static): 2.806253 kBar siesta: Pressure (static): 16.3532 kBarsiesta: Pressure (static): 16.09755 kBarsiesta: Pressure (static): 15.7639 kBarsiesta: Pressure (static): -5.8702 kBarsiesta: Pressure (static): -6.23036 kBarsiesta: Pressure (static): -6.02447 kBarsiesta: Pressure (static): 14.08706 kBarsiesta: Pressure (static): 2.950428 kBar siesta: Pressure (static): 2.696054 kBarsiesta: Pressure (static): 14.15709 kBarsiesta: Pressure (static): 13.87656 kBarsiesta: Pressure (static): -14.236 kBarsiesta: Pressure (static): 2.713792 kBarsiesta: Pressure (static): -14.0093 kBarsiesta: Pressure (static): -13.7535 kBarsiesta: Pressure (static): -6.03203 kBarsiesta: Pressure (static): -13.808 kBarsiesta: Pressure (static): -13.5792 kBarsiesta: Pressure (static): -13.3121 kBar siesta: Pressure (static): 13.23775 kBarsiesta: Pressure (static): 2.046727 kBarsiesta: Pressure (static): 2.078139 kBarsiesta: Pressure (static): 13.44181 kBarsiesta: Pressure (static): -6.14865 kBarsiesta: Pressure (static): -6.02753 kBarsiesta: Pressure (static): -6.12878 kBarsiesta: Pressure (static): -6.42067 kBar siesta: Pressure (static): -6.56214 kBarsiesta: Pressure (static): -6.43723 kBarsiesta: Pressure (static): -16.1519 kBarsiesta: Pressure (static): -15.4454 kBarsiesta: Pressure (static): -6.36521 kBarsiesta: Pressure (static): -6.35026 kBarsiesta: Pressure (static): 15.79103 kBarsiesta: Pressure (static): -5.68641 kBar siesta: Pressure (static): 2.868583 kBarsiesta: Pressure (static): 14.43352 kBarsiesta: Pressure (static): 2.512893 kBar siesta: Pressure (static): 1.911863 kBarsiesta: Pressure (static): 2.373849 kBarsiesta: Pressure (static): 1.936387 kBarsiesta: Pressure (static): -15.2288 kBarsiesta: Pressure (static): -15.1772 kBarsiesta: Pressure (static): 13.34776 kBarsiesta: Pressure (static): -14.9442 kBarsiesta: Pressure (static): 2.127636 kBar siesta: Pressure (static): 2.121918 kBarsiesta: Pressure (static): 13.34064 kBarsiesta: Pressure (static): 13.19194 kBarsiesta: Pressure (static): 1.905892 kBarsiesta: Pressure (static): 1.884697 kBarsiesta: Pressure (static): -5.72515 kBarsiesta: Pressure (static): -14.5366 kBarsiesta: Pressure (static): -5.67684 kBar siesta: Pressure (static): -14.5329 kBarsiesta: Pressure (static): -14.5246 kBarsiesta: Pressure (static): -14.5218 kBar siesta: Pressure (static): -5.10046 kBarsiesta: Pressure (static): 1.622712 kBarsiesta: Pressure (static): 1.618627 kBarsiesta: Pressure (static): 12.69457 kBarsiesta: Pressure (static): 1.649722 kBarsiesta: Pressure (static): -5.48434 kBarsiesta: Pressure (static): -5.11523 kBar
