Dear Ali : What the force thread you set for the unit cell ? i.e, forc_conv_thr . The values you posted here are quite close to the default setting , 1.0D-3. Therefore, You can run ion-relaxation to satisfy yourself, whichi i think is not a computation burden.
If you have built your unitcell system with satisfied accuaray, there is no reason to make cell relation for a supercell. Regards, On Thu, Aug 20, 2009 at 11:11 PM, ali kazempour <kazempoor2000 at yahoo.com>wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090821/295f3092/attachment.htm
