Hi Magda, Did you remember to include the
%block GeometryConstraints routine constr %endblock GeometryConstraints in your fdf? (I only mention because I kept forgetting) Cheers, Marty On 29 January 2010 05:18, Magdalena Birowska <magda.birow...@gmail.com>wrote: > Dear siesta users; > > I used constr.f routine to implement symmetry in my calculation. > I generate this constr.f by TETR utility. My calculations finishes > successfully, > however I got the same results without any constraints in my calculations. > It always does in siesta-trunk-301 or siesta-trunk-320 version > ( the results are the same with and without any constraints). > If I do my calculation in siesta2.0.1 everything works fine > (my calculation with and without constraints are different, I mean forces > and stress.) > > Do you have any ideas why new version of siesta can't sees this routine. > I'm not sure about the ncon variable in constr.f > ( in siesta2.0.1 there was no need to write ncon variable). > > Please help me if you are experienced at writing consrt.f > > My constr.f routine is as following: > > ! > ! This file is part of the SIESTA package. > ! > ! Copyright (c) Fundacion General Universidad Autonoma de Madrid: > ! E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal > ! and J.M.Soler, 1996-2006. > ! > ! Use of this software constitutes agreement with the full conditions > ! given in the SIESTA license, as signed by all legitimate users. > ! > c $Id: constr.f,v 1.6 2003/06/23 09:46:16 ordejon Exp $ > > subroutine constr( cell, na, isa, amass, xa, stress, fa, ntcon ) > c ***************************************************************** > c User-written routine to implement specific geometric constraints, > c by orthogonalizing the forces and stress to undesired changes. > c Arguments: > c real*8 cell(3,3) : input lattice vectors (Bohr) > c integer na : input number of atoms > c integer isa(na) : input species indexes > c real*8 amass(na) : input atomic masses > c real*8 xa(3,na) : input atomic cartesian coordinates (Bohr) > c real*8 stress( 3,3) : input/output stress tensor (Ry/Bohr**3) > c real*8 fa(3,na) : input/output atomic forces (Ry/Bohr) > c integer ntcon : total number of positions constr. imposed > c ***************************************************************** > implicit none > integer na, isa(na), ntcon > double precision amass(na), cell(3,3), fa(3,na), > . stress(3,3), xa(3,na) > > c Write here your problem-specific code. > c..operations: 1 5 11 31 13 28 16 15 32 14 47 17 > 44 7 33 30 45 46 12 42 18 29 9 43 > c UNIT C2Z C3D S4Z3 C3A S4Z -C3C -C3D S4X3 C3B P6 > -C3A P3 C2X S4Y3 S4Y P4 P5 C3C P1 -C3B S4X C2Y P2 > c=======> orbit= 1, 1st atom = 1 <======= > c...local: C2Z C3D S4Z3 C3A S4Z -C3C -C3D S4X3 C3B P6 > c...local: -C3A P3 C2X S4Y3 S4Y P4 P5 C3C P1 -C3B > c...local: S4X C2Y P2 > c type=I, eigenvector = 0.00000 0.00000 1.00000 > fa(1,1)=0.0 > fa(2,1)=0.0 > fa(3,1)=0.0 > c=======> orbit= 2, 1st atom = 2 <======= > c...local: C2Z S4Z3 S4Z C2X P1 C2Y P2 > c type=I, eigenvector = 0.00000 0.00000 1.00000 > fa(1,2)=0.0 > fa(2,2)=0.0 > fa(3,2)=0.0 > c=======> orbit= 3, 1st atom = 5 <======= > c...local: -C3C P3 P5 C3C P1 > c type=C, eigenvector = -0.57735 -0.57735 -0.57735 > fa(2,5)= 1.00000*fa(1,5) > fa(3,5)= 1.00000*fa(1,5) > c....... force on Ga atom 3 via atom 2 and operation C3D > c fa(1,3)=C(1,1,11)*fa(1,2)+C(1,2,11)*fa(2,2)+C(1,3,11)*fa(3,2) > c fa(2,3)=C(2,1,11)*fa(1,2)+C(2,2,11)*fa(2,2)+C(2,3,11)*fa(3,2) > c fa(3,3)=C(3,1,11)*fa(1,2)+C(3,2,11)*fa(2,2)+C(3,3,11)*fa(3,2) > fa(1,3)=-1.00000*fa(2,2) > fa(2,3)=+1.00000*fa(3,2) > fa(3,3)=-1.00000*fa(1,2) > c > c....... force on Ga atom 4 via atom 2 and operation -C3D > c fa(1,4)=C(1,1,15)*fa(1,2)+C(1,2,15)*fa(2,2)+C(1,3,15)*fa(3,2) > c fa(2,4)=C(2,1,15)*fa(1,2)+C(2,2,15)*fa(2,2)+C(2,3,15)*fa(3,2) > c fa(3,4)=C(3,1,15)*fa(1,2)+C(3,2,15)*fa(2,2)+C(3,3,15)*fa(3,2) > fa(1,4)=-1.00000*fa(3,2) > fa(2,4)=-1.00000*fa(1,2) > fa(3,4)=+1.00000*fa(2,2) > c > c....... force on As atom 6 via atom 5 and operation C2Z > c fa(1,6)=C(1,1,5)*fa(1,5)+C(1,2,5)*fa(2,5)+C(1,3,5)*fa(3,5) > c fa(2,6)=C(2,1,5)*fa(1,5)+C(2,2,5)*fa(2,5)+C(2,3,5)*fa(3,5) > c fa(3,6)=C(3,1,5)*fa(1,5)+C(3,2,5)*fa(2,5)+C(3,3,5)*fa(3,5) > fa(1,6)=-1.00000*fa(1,5) > fa(2,6)=-1.00000*fa(2,5) > fa(3,6)=+1.00000*fa(3,5) > c > c....... force on As atom 7 via atom 5 and operation C3D > c fa(1,7)=C(1,1,11)*fa(1,5)+C(1,2,11)*fa(2,5)+C(1,3,11)*fa(3,5) > c fa(2,7)=C(2,1,11)*fa(1,5)+C(2,2,11)*fa(2,5)+C(2,3,11)*fa(3,5) > c fa(3,7)=C(3,1,11)*fa(1,5)+C(3,2,11)*fa(2,5)+C(3,3,11)*fa(3,5) > fa(1,7)=-1.00000*fa(2,5) > fa(2,7)=+1.00000*fa(3,5) > fa(3,7)=-1.00000*fa(1,5) > c > c....... force on As atom 8 via atom 5 and operation C3A > c fa(1,8)=C(1,1,13)*fa(1,5)+C(1,2,13)*fa(2,5)+C(1,3,13)*fa(3,5) > c fa(2,8)=C(2,1,13)*fa(1,5)+C(2,2,13)*fa(2,5)+C(2,3,13)*fa(3,5) > c fa(3,8)=C(3,1,13)*fa(1,5)+C(3,2,13)*fa(2,5)+C(3,3,13)*fa(3,5) > fa(1,8)=+1.00000*fa(2,5) > fa(2,8)=-1.00000*fa(3,5) > fa(3,8)=-1.00000*fa(1,5) > c > c... STRESS tensor: crystal class Td , dimension = 3D > stress(1,3)=0.0 > stress(2,3)=0.0 > stress(1,2)=0.0 > stress(2,2)=stress(1,1) > stress(3,3)=stress(1,1) > stress(2,1)=stress(1,2) > stress(3,1)=stress(1,3) > stress(3,2)=stress(2,3) > ntcon=9 > > end > > Many thanks in advance for any suggestions. > > Magda Birowska > > >
