Hi Jason, Please be patient and do not spam.
Your problem, more likely is connected to q-points you used. More precisely, based on information you provided I could not reproduce the same q-points. As example, your particular q-point for which you have got the error is q= 0.00000000 0.25255080 0.00000000 But I have q= 0.0000000 0.2525571 0.0000000 using both pw.x and kpoints.x. There is a difference for other q-points, too. I do not think that the difference is due to the use of different compilers/CPU/OS. So, please check your q-points. By the way, you can reduce eps in q2r.f90 down to 1.0d-6, recompile tools and look what happens. Bests, Eyvaz. --- sun jason < --- sun jason <jasonsun98 at hotmail.com> wrote: > Dear all, > > I encounter a problem when I calculate the phonon > frequency of an > orthorhombic lattice, I use 4*4*4 to test, the > scf,nscf and phonon > calculations are ok > but when q2r.x begin to run, it crashed, and said "q > not allow..." > > what's wrong? any suggestions would be appreciated. > > the lattice of my system is like this: > > -------------------------------- > &SYSTEM > ibrav = 8, > A = 2.5383, > B = 2.5126 , > C = 3.6069 , > cosAB = 0 , > cosAC = 0 , > cosBC = 0 , > > / > K_POINTS AUTOMATIC > 4 4 4 0 0 0 > ------------------------------ > > I used k-points of a (444) uniform grid of the > primertive orthorhombic > lattice to test > > qpoints="0.2500000,0.0000000,0.0000000\ > 0.5000000,0.0000000,0.0000000\ > 0.0000000,0.2525508,0.0000000\ > 0.2500000,0.2525508,0.0000000\ > 0.5000000,0.2525508,0.0000000\ > 0.0000000,0.5051015,0.0000000\ > 0.2500000,0.5051015,0.0000000\ > 0.5000000,0.5051015,0.0000000\ > 0.0000000,0.0000000,0.1759324\ > 0.2500000,0.0000000,0.1759324\ > 0.5000000,0.0000000,0.1759324\ > 0.0000000,0.2525508,0.1759324\ > 0.2500000,0.2525508,0.1759324\ > 0.5000000,0.2525508,0.1759324\ > 0.0000000,0.5051015,0.1759324\ > 0.2500000,0.5051015,0.1759324\ > 0.5000000,0.5051015,0.1759324\ > 0.0000000,0.0000000,0.3518649\ > 0.2500000,0.0000000,0.3518649\ > 0.5000000,0.0000000,0.3518649\ > 0.0000000,0.2525508,0.3518649\ > 0.2500000,0.2525508,0.3518649\ > 0.5000000,0.2525508,0.3518649\ > 0.0000000,0.5051015,0.3518649\ > 0.2500000,0.5051015,0.3518649\ > 0.5000000,0.5051015,0.3518649" > > > cat > q2r.in <<EOF > &input > nr1=4, nr2=4, nr3=4, zasr=.true., > fild='test444.fc' > / > 27 > test.dynG > dyn.0.2500000,0.0000000,0.0000000 > dyn.0.5000000,0.0000000,0.0000000 > dyn.0.0000000,0.2525508,0.0000000 > dyn.0.2500000,0.2525508,0.0000000 > dyn.0.5000000,0.2525508,0.0000000 > dyn.0.0000000,0.5051015,0.0000000 > dyn.0.2500000,0.5051015,0.0000000 > dyn.0.5000000,0.5051015,0.0000000 > dyn.0.0000000,0.0000000,0.1759324 > dyn.0.2500000,0.0000000,0.1759324 > dyn.0.5000000,0.0000000,0.1759324 > dyn.0.0000000,0.2525508,0.1759324 > dyn.0.2500000,0.2525508,0.1759324 > dyn.0.5000000,0.2525508,0.1759324 > dyn.0.0000000,0.5051015,0.1759324 > dyn.0.2500000,0.5051015,0.1759324 > dyn.0.5000000,0.5051015,0.1759324 > dyn.0.0000000,0.0000000,0.3518649 > dyn.0.2500000,0.0000000,0.3518649 > dyn.0.5000000,0.0000000,0.3518649 > dyn.0.0000000,0.2525508,0.3518649 > dyn.0.2500000,0.2525508,0.3518649 > dyn.0.5000000,0.2525508,0.3518649 > dyn.0.0000000,0.5051015,0.3518649 > dyn.0.2500000,0.5051015,0.3518649 > dyn.0.5000000,0.5051015,0.3518649 > EOF > > $ECHO " transforming C(q) => C(R)...\c" > $Q2R_COMMAND < q2r.in > q2r.out > $ECHO " done" > > and the output file of q2r.x is like this: > ---------- > reading dyn.mat. from file > test.dynG > > > > macroscopic fields = T > 6.77491 0.00000 0.00000 > 0.00000 5.88300 0.00000 > 0.00000 0.00000 5.92033 > na= 1 > 1.05118 0.00000 0.00000 > 0.00000 1.32053 0.00000 > 0.00000 0.00000 1.56316 > na= 2 > 1.76349 0.00000 0.00000 > 0.00000 0.84508 0.00000 > 0.00000 0.00000 1.18992 > na= 3 > -1.88952 0.00000 0.00000 > 0.00000 -1.55326 0.00000 > 0.00000 0.00000 -1.58880 > na= 4 > -1.63859 0.00000 0.00000 > 0.00000 -1.20512 0.00000 > 0.00000 0.00000 -1.21948 > nqs= 1 > q= 0.00000000 0.00000000 0.00000000 > reading dyn.mat. from file > dyn.0.2500000,0.0000000,0.0000000 > > > > nqs= 2 > q= 0.25000000 0.00000000 0.00000000 > q= -0.25000000 0.00000000 0.00000000 > reading dyn.mat. from file > dyn.0.5000000,0.0000000,0.0000000 > > > > nqs= 1 > q= 0.50000000 0.00000000 0.00000000 > reading dyn.mat. from file > dyn.0.0000000,0.2525508,0.0000000 > > > > nqs= 2 > q= 0.00000000 0.25255080 0.00000000 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > from init : error # 1 > q not allowed > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > stopping ... > ------------------------------------------- > > > best regards, > ============================================== > Jian Sun > Physics Dept. of Nanjing University > National Lab. of Solid State Microstructures > 22 Hankou Road, Gulou District > Nanjing, Jiangsu Province > 210093 > China > ============================================== > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > __________________________________________________ Do You Yahoo!? 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