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
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20090820/e42130bb/attachment.htm
