[Pw_forum] force
lan haiping
lanhaiping at gmail.com
Thu Aug 20 20:35:19 CEST 2009
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
>
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>
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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