[Pw_forum] force
ali kazempour
kazempoor2000 at yahoo.com
Thu Aug 20 17:11:48 CEST 2009
Dear
I use vc-relax to optimize the lattice constant and also the position for bulk. After I make supercell with these optimized value and run a scf with similar value as bulk. But the force as I listed below for some atom is relatively more than other. Is it good for force or should I do again vc-relax for supercell?
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
atom 5 type 1 force = 0.00000000 0.00000000 0.00020439
atom 6 type 1 force = 0.00000000 0.00000000 0.00020567
atom 7 type 1 force = 0.00000000 0.00000000 0.00020567
atom 8 type 1 force = 0.00000000 0.00000000 0.00020315
atom 9 type 1 force = 0.00000000 0.00000000 -0.00020439
atom 10 type 1 force = 0.00000000 0.00000000 -0.00020567
atom 11 type 1 force = 0.00000000 0.00000000 -0.00020567
atom 12 type 1 force = 0.00000000 0.00000000 -0.00020315
atom 13 type 1 force = -0.00000152 -0.00000152 -0.00019723
atom 14 type 1 force = 0.00000136 -0.00000136 -0.00019719
atom 15 type 1 force = -0.00000136 0.00000136 -0.00019719
atom 16 type 1 force = 0.00000152 0.00000152 -0.00019723
atom 17 type 1 force = -0.00000186 -0.00000186 0.00000000
atom 18 type 1 force = 0.00000137 -0.00000137 0.00000000
atom 19 type 1 force = -0.00000137 0.00000137 0.00000000
atom 20 type 1 force = 0.00000186 0.00000186 0.00000000
atom 21 type 1 force = -0.00000152 -0.00000152 0.00019723
atom 22 type 1 force = 0.00000136 -0.00000136 0.00019719
atom 23 type 1 force = -0.00000136 0.00000136 0.00019719
atom 24 type 1 force = 0.00000152 0.00000152 0.00019723
atom 25 type 2 force = -0.00126659 -0.00126659 0.00000000
atom 26 type 2 force = -0.00126600 -0.00126594 0.00000000
atom 27 type 2 force = -0.00126594 -0.00126600 0.00000000
atom 28 type 2 force = -0.00126811 -0.00126811 0.00000000
atom 29 type 2 force = -0.00120604 -0.00120604 0.00011420
atom 30 type 2 force = -0.00120546 -0.00120538 0.00011547
atom 31 type 2 force = -0.00120538 -0.00120546 0.00011547
atom 32 type 2 force = -0.00120536 -0.00120536 0.00011440
atom 33 type 2 force = -0.00120604 -0.00120604 -0.00011420
atom 34 type 2 force = -0.00120546 -0.00120538 -0.00011547
atom 35 type 2 force = -0.00120538 -0.00120546 -0.00011547
atom 36 type 2 force = -0.00120536 -0.00120536 -0.00011440
atom 37 type 2 force = 0.00126811 0.00126811 0.00000000
atom 38 type 2 force = 0.00126594 0.00126600 0.00000000
atom 39 type 2 force = 0.00126600 0.00126594 0.00000000
atom 40 type 2 force = 0.00126659 0.00126659 0.00000000
atom 41 type 2 force = 0.00120536 0.00120536 0.00011440
atom 42 type 2 force = 0.00120538 0.00120546 0.00011547
atom 43 type 2 force = 0.00120546 0.00120538 0.00011547
atom 44 type 2 force = 0.00120604 0.00120604 0.00011420
atom 45 type 2 force = 0.00120536 0.00120536 -0.00011440
atom 46 type 2 force = 0.00120538 0.00120546 -0.00011547
atom 47 type 2 force = 0.00120546 0.00120538 -0.00011547
atom 48 type 2 force = 0.00120604 0.00120604 -0.00011420
atom 49 type 2 force = -0.00120811 0.00120812 -0.00010994
atom 50 type 2 force = -0.00120609 0.00120609 -0.00011010
atom 51 type 2 force = -0.00120474 0.00120474 -0.00011334
atom 52 type 2 force = -0.00120812 0.00120811 -0.00010994
atom 53 type 2 force = -0.00126901 0.00126929 0.00000000
atom 54 type 2 force = -0.00126831 0.00126831 0.00000000
atom 55 type 2 force = -0.00126875 0.00126875 0.00000000
atom 56 type 2 force = -0.00126929 0.00126901 0.00000000
atom 57 type 2 force = -0.00120811 0.00120812 0.00010994
atom 58 type 2 force = -0.00120609 0.00120609 0.00011010
atom 59 type 2 force = -0.00120474 0.00120474 0.00011334
atom 60 type 2 force = -0.00120812 0.00120811 0.00010994
atom 61 type 2 force = 0.00120812 -0.00120811 -0.00010994
atom 62 type 2 force = 0.00120474 -0.00120474 -0.00011334
atom 63 type 2 force = 0.00120609 -0.00120609 -0.00011010
atom 64 type 2 force = 0.00120811 -0.00120812 -0.00010994
atom 65 type 2 force = 0.00126929 -0.00126901 0.00000000
atom 66 type 2 force = 0.00126875 -0.00126875 0.00000000
atom 67 type 2 force = 0.00126831 -0.00126831 0.00000000
atom 68 type 2 force = 0.00126901 -0.00126929 0.00000000
atom 69 type 2 force = 0.00120812 -0.00120811 0.00010994
atom 70 type 2 force = 0.00120474 -0.00120474 0.00011334
atom 71 type 2 force = 0.00120609 -0.00120609 0.00011010
atom 72 type 2 force = 0.00120811 -0.00120812 0.00010994
Total force = 0.012066 Total SCF correction = 0.000257
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -90.60
-0.00062585 0.00000003 0.00000000 -92.07 0.00 0.00
0.00000003 -0.00062585 0.00000000 0.00 -92.07 0.00
0.00000000 0.00000000 -0.00059589 0.00 0.00 -87.66
thanks a lot
Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran. Tel-1: +98 311 391 3733
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
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