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[mmikami@rc.m-kagaku.co.jp]

Hello,

(I will redirect my reply to ML, not in the direct correspondence ...
the reference is :
http://www.abinit.org/wws/arc/forum/2003-10/msg00030.html)

OK, you are trying on the basis of GS calculation.
And I overlooked the slight differences among xcart/acell.
(But I am not sure of the objective of the ten datasets without  
comments.)

My suggestions are:
1) the 2nd derivative equation will be, for example,
 (Etot(delta_x) - 2Etot(0)+Etot(- delta_x))/(delta_x)^2
  Here, Etot(0) means the total energy at the equilibrium position, and  
delta_x means the deviation from the equilibrium position ...
The above equation may be transformed using forces (I mean, e.g.,   
F(0)=(E(delta_x/2)-E(-delta_x/2))/delta_x, so the above equation can be  
transformed by using "F"). Numerically, the equation based on forces  
may be preferred. (There should be references ... )
2) the deviation "delta_x" could be carefully tested.

Please redirect to the forum ML ...  a concise/specific summary would  
be welcome.
(e.g. which xcart corresponds to Etot(0) in the above, and which xcart  
corresponds to Etot(delta_x), ... etotal also could be cited ... etc.)

Regards,
Masayoshi

On 2003.10.14, at 21:01 Asia/Tokyo, fenglan hu wrote:

> Hello,
>  
>  
> I am sorry the xcart7,xcart8,xcart9,xcart10 is error. They are as  
> follows:
>  xcart7                                                     
>              0                   0           0              
>   3.72460921843687    3.64960921843688    3.72460921843687  
>                  0    3.64960921843688    3.72460921843687  
>   3.72460921843687                   0    3.72460921843687  
>   3.72460921843687    3.64960921843688        0                    
>                                                      
>  xcart8                                                     
>              0                     0        0              &nb! sp;
>   3.72460921843687   3.72460921843687    3.72460921843687   
>                  0   3.72460921843687    3.72460921843687   
>   3.72460921843687                  0    3.72460921843687   
>   3.72460921843687   3.72460921843687        0              
>                                                             
>                                                             
>  xcart9                                                     
>              0                0                0            
>   3.72460921843687  3.79960921843688      3.72460921843687  
>                  0  3.79960921843688      3.72460921843687  
>   3.72460921843687                 0      3.72460921843687  
>   3.72460921843687  3.79960921843688          0             
>                                                             
>                                                             
>  xcart10                                                    
>              0                     0         0              
>   3.72460921843687   3.83960921843688     3.72460921843687  
>                  0   3.83960921843688     3.72460921843687  
>   3.72460921843687                  0     3.72460921843687  
>   3.72460921843687   3.83960921843688         0             
>  
>  
>  
> I have  used  tolvrs  1.0d-20  ,this  also appears the problem,
> as toldfe     1.0d-7                
> the  second derivatives of total energy with respect to atomic  
> displacements equals to              
>  [total energy (atomic displacements is not zero)- total energy  
> (atomic displacements is not zero)] 
>  multiply  two then divide the square of the  atomic displacements  
> .     
>  
>                            
> for xcart6    
> ecut=45                                                               
>                                                                         
>             
>  rms dE/dt=  0.0000E+00; max dE/dt=  0.0000E+00; dE/dt below (all  
> hartree)         
>     1       0.000000000000      0.000000000000       
> 0.000000000000                 
>     2       0.000000000000      0.000000000000       
> 0.000000000000                 
>     3       0.000000000000      0.000000000000       
> 0.000000000000                 
>     4       0.000000000000      0.000000000000       
> 0.000000000000                 
>     5       0.000000000000      0.000000000000       
> 0.000000000000                 
> cartesian forces (hartree/bohr) at  
> end:                                            
>    1      0.00000000000000     0.00000000000000      
> 0.00000000000000               
>    2      0.00000000000000     0.00000000000000      
> 0.00000000000000               
>    3      0.00000000000000   &nbs! p; 0.00000000000000      
> 0.00000000000000               
>    4      0.00000000000000     0.00000000000000      
> 0.00000000000000               
>    5      0.00000000000000     0.00000000000000      
> 0.00000000000000               
> frms,max,avg= 0.0000000E+00 0.0000000E+00   0.000E+00  0.000E+00   
> 0.000E+00 h/b    
> Cartesian components of stress tensor  
> (hartree/bohr^3)                             
>  sigma(1 1)= -1.15995004E-05  sigma(3 2)=   
> 0.00000000E+00                          
>  sigma(2 2)= -3.03387139E-04  sigma(3 1)=   
> 0.00000000E+00                          
>  sigma(3 3)= -1.15995004E-05  sigma(2 1)=   
> 0.00000000E+00                          
>  
> for xcart6   ecut=50
>  
>  rms dE/dt=  0.0000E+00; max dE/dt=  0.0000E+00; dE/dt below (all  
> hartree)        
>    1       0.000000000000      0.000000000000       
> 0.000000000000                
>    2       0.000000000000      0.000000000000       
> 0.000000000000                
>    3       0.000000000000      0.000000000000       
> 0.000000000000                
>    4       0.000000000000      0.000000000000       
> 0.000000000000                
>    5       0.000000000000      0.000000000000       
> 0.000000000000                
>                                                                         
>           
>  cartesian forces (hartree/bohr! ) at  
> end:                                         
>     1      0.00000000000000     0.00000000000000      
> 0.00000000000000            
>     2      0.00000000000000     0.00000000000000      
> 0.00000000000000            
>     3      0.00000000000000     0.00000000000000      
> 0.00000000000000            
>     4      0.00000000000000     0.00000000000000      
> 0.00000000000000            
>     5      0.00000000000000     0.00000000000000      
> 0.00000000000000            
>  frms,max,avg= 0.0000000E+00 0.0000000E+00   0.000E+00  0.000E+00   
> 0.000E+00 h/b 
>                                                                         
>           
>   Cartesian components of stress tensor  
> (hartree/bohr^3)                         
>    sigma(1 1)= -3.56049023E-06  sigma(3 2)=   
> 0.00000000E+00                      
>    sigma(2 2)= -2.93177716E-04  sigma(3 1)=&nb! sp;  
> 0.00000000E+00                      
>    sigma(3 3)= -3.56049023E-06  sigma(2 1)=   
> 0.00000000E+00                       
>                                                                         
>                                                                    &nbs 
> ! p; & nbsp;                                                  
>                                                                         
>            
> for xcart1      
> ecut=45                                                             
>  rms dE/dt=  6.0808E-03; max dE/dt=  1.4538E-02; dE/dt below (all  
> hartree)         
>     1       0.000000000000     -0.002120910278       
> 0.000000000000                 
>     2       0.000000000000      0.014538059644       
> 0.000000000000                 
>     3       0.000000000000      0.001349765952       
> 0.000000000000                 
>     4       0.000000000000     -0.018306719901       
> 0.000000000000                 
>     5       0.000000000000      0.001349765952       
> 0.000000000000                 
>  cartesian forces (hartree/bohr) at  
> end:                                           
>     1      0.00000000000000     0.00020541040071      
> 0.00000000000000              
>     2      0.00000000000000    -0.00210217594924      
> 0.00000000000000              
>     3      0.00000000000000    -0.00027534471990      
> 0.00000000000000              
>     4      0.00000000000000     0.00244745498835      
> 0.00000000000000              
>     5      0.00000000000000    -0.00027534471990      
> 0.00000000000000              
>  frms,max,avg= 8.4075373E-04 2.4474550E-03   0.000E+00  8.838E-05   
> 0.000E+00 h/b   
>   Cartesian components of stress tensor  
> (hartree/bohr^3)                           
>    sigma(1 1)= -1.16069878E-05  sigma(3 2)=   
> 0.00000000E+00                        
>    sigma(2 2)= -3.07659430E-04  sigma(3 1)=   
> 0.00000000E+00                        
>    sigma(3 3)= -1.16069878E-05  sigma(2 1)=   
> 0.00000000E+00                        
> for xcart1     ecut=50
>  
>   rms dE/dt=  5.2491E-03; max dE/dt=  1.3501E-02; dE/dt below (all  
> hartree)     
>      1       0.000000000000      0.002135000854       
> 0.000000000000             
>      2       0.000000000000     -0.014934690746       
> 0.000000000000             
>      3       0.000000000000     -0.001304869299       
> 0.000000000000             
>      4       0.000000000000      0.013501114188       
> 0.000000000000             
>      5       0.000000000000     -0.001304869299       
> 0.000000000000             
>                                                                         
>          
>  cartesian forces (hartree/bohr) at  
> end:                                        
>     1      0.00000000000000    -0.00034860611795      
> 0.00000000000000           
>     2      0.00000000000000     0.00201587304958      
> 0.00000000000000           
>     3      0.00000000000000     0.00012788177091      
> 0.00000000000000           
>     4      0.00000000000000    -0.00192303047345      
> 0.00000000000000           
>     5      0.00000000000000     0.00012788177091      
> 0.00000000000000           
>  frms,max,avg= 7.2645367E-04 2.0158730E-03   0.000E+00  5.287E-05   
> 0.000E+00 h/b
>                                                                         
>          
>                                                                         
>          
>   Cartesian components of stress tensor  
> (hartree/bohr^3)                        
>    sigma(1 1)= -4.19905181E-06  sigma(3 2)=   
> 0.00000000E+00                     
>    sigma(2 2)= -2.98402143E-04  sigma(3 1)=   
> 0.00000000E+00                     
>    sigma(3 3)= -4.19905181E-06  sigma(2 1)=   
> 0.00000000E+00                     
>                                                             
> input file for the RF calculation
>  
>  ndtset  3                        
> kptopt1  1                        
> tolvrs1  1.0d-20                  
>   iscf1  3                        
> rfelfd2   2                       
>  rfdir2   1  0  0                 
>   nqpt2     1                     
>    qpt2      0.0 0.0 0.0          
> getwfk2   -1                      
> kptopt2   2                       
>   iscf2    -3                     
> tolwfr2   1.0d-24                 
> rfphon3   1                       
> rfatpol3  1  5                    
> rfelfd3   3                       
>  rfdir3  1 1 1                    
>   nqpt3   1                       
>    qpt3   0.0 0.0 0.0             
> getwfk3  -2                       
> getddk3   -1                      
> kptopt3   2                       
> tolvrs3   1.0d-10                 
>   iscf3  3                        
> acell 3*7.4492                    
> rprim  1.0 0.0 0.0                
>        0.0 1.0 0.0                
>        0.0 0.0 1.0                
> ixc  3                            
> ntype 3                           
> znucl 56 22 8                     
> natom 5                           
> type 1 2 3 3 3                    
> xred                              
>    0.0  0.0  0.0                  
>    0.5  0.5  0.5                  
>    0.0  0.5  0.5                  
>    0.5  0.0  0.5                  
>    0.5  0.5  0.0                  
> ecut  45.0                        
> nband   20                        
> kptrlatt                          
>      6 0 0                        
>      0 6 0                        
>      0 0 6                        
> nstep 300                         
> diemac 5.0                         
>                                   
> Thank you ,
> hfl
>  
>
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