[Pw_forum] about phonon calculation

Eyvaz Isaev eyvaz_isaev at yahoo.com
Wed Sep 14 12:02:49 CEST 2005


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
> ==============================================
> 
> 
> _______________________________________________
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


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