Obviously I did. I also recompiled whole package of siesta I did the same calculation in stable version (siesta2.0.1) and everything works fine.
I have only problem with siesta3.0b version. I think it is connected with "ncon" variable( this variable is only needed in siesta3.0), but I don't understand from manual how to choose this variable properly. So I suppose this is why siesta can't see this routine. Are experienced at writing consrt.f in siesta3.0 version? Best regards Magda 2010/1/29 Marty Blaber <[email protected]> > 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 <[email protected]>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 >> >> >> >
