Dear Peter I had to modified a little the angle.f in SRC_qtl to have it working correctly for triclinic cases. It seems to work now for oriented PDOS (the only thing I have tested). Best regards Florent
-- ------------------------------------------------------------------------- | Florent BOUCHER | | | Institut des Mat?riaux Jean Rouxel | Mailto:Florent.Boucher at cnrs-imn.fr | | 2, rue de la Houssini?re | Phone: (33) 2 40 37 39 24 | | BP 32229 | Fax: (33) 2 40 37 39 95 | | 44322 NANTES CEDEX 3 (FRANCE) | http://www.cnrs-imn.fr | ------------------------------------------------------------------------- -------------- next part -------------- SUBROUTINE ANGLE(XMS,THETA,PHI) USE param USE struct USE case IMPLICIT REAL*8 (A-H,O-Z) !******************************************************************* LOGICAL ORTHO ! COMMON/ORTH/ ORTHO CHARACTER*10 ANA DIMENSION XMS(3) PI=ACOS(-1.D0) !--------------------------------------------------------------------- IF (ORTHO) THEN XA=AA*XMS(1) XB=BB*XMS(2) XC=CC*XMS(3) GOTO 200 END IF write(6,*)'LATTICE:',lattic IF(LATTIC(1:1).EQ.'H') THEN XA=XMS(1)*AA*SQRT(3.D0)/2.d0 XB=AA*(XMS(2)-XMS(1)/2.d0) XC=CC*XMS(3) ELSE IF(LATTIC(1:1).EQ.'R') THEN XA=(XMS(1)+XMS(2)-2.d0*XMS(3))*AA/(2.d0*SQRT(3.D0)) XB=(-XMS(1)+XMS(2))*AA/2.d0 XC=(XMS(1)+XMS(2)+XMS(3))*CC/3.d0 ELSE IF ((ABS(ALPHA(3)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4)) THEN XA=XMS(1)*AA*SIN(ALPHA(3)) XB=XMS(1)*AA*COS(ALPHA(3))+BB*XMS(2) XC=CC*XMS(3) ELSE IF ((ABS(ALPHA(2)-PI/2.d0).GT.1.D-4).and.(ABS(ALPHA(1)-PI/2.d0).LT.1.D-4).and.(ABS(ALPHA(2)-PI/2.d0).LT.1.D-4)) THEN XA=XMS(1)*AA*SIN(ALPHA(2)) XB=XMS(2)*BB XC=XMS(1)*AA*COS(ALPHA(2))+CC*XMS(3) ELSE ! WRITE(6,*)'EXCHANGE THE LATTICE VECTORS, ALPHA(1) MUST BE PI/2' ! END IF TT=ABS((ALPHA(1)-PI/2.d0)*(ALPHA(2)-PI/2.d0)*(ALPHA(3)-PI/2.d0)) ! IF (TT.GT.1.D-3) STOP 'TRICLINIC NOT IMPLEMENTED' write(6,*) ' Triclinic implemented, but never tested' cosg1=(cos(ALPHA(3))-cos(alpha(1))*cos(ALPHA(2)))/sin(alpha(1))/sin(alpha(2)) gamma0=acos(cosg1) ! from lapw5 ! BR2(1,1)=A(1)*1.0d0*sin(gamma0)*sin(beta) ! BR2(1,2)=A(1)*1.0d0*cos(gamma0)*sin(beta) ! BR2(1,3)=A(1)*1.0d0*cos(beta) ! BR2(2,1)=0.0d0 ! BR2(2,2)=A(2)*1.0d0*sin(alpha) ! BR2(2,3)=A(2)*1.0d0*cos(alpha) ! BR2(3,1)=0.0d0 ! BR2(3,2)=0.0d0 ! BR2(3,3)=A(3)*1.0d0 XA=XMS(1)*sin(gamma0)*sin(alpha(2))*AA XB=XMS(1)*cos(gamma0)*sin(alpha(2))*AA + XMS(2)*sin(alpha(1))*BB XC=XMS(1)*cos(alpha(2))*AA + XMS(2)*cos(alpha(1))*BB + XMS(3)*CC END IF ENDIF 200 CONTINUE XX=SQRT(XA**2+XB**2+XC**2) THETA=ACOS(XC/XX) XX=SQRT(XA**2+XB**2) IF (XX.LT.1.D-5) THEN PHI=0.D0 ELSE PHI=ACOS(XA/XX) IF (ABS(XB).GT.1.D-5) PHI=PHI*XB/ABS(XB) END IF END
