[Pw_forum] problem of calculation of phonon

[Zhenyu Li]

Dear Paolo

	Thank you very much for providing a solution. But it does
not work well in parallel version, which end with the following 
debug information:
---------------------------------------------------------------
#23 0x12019ff08 in reduce() "reduce.f90":76
#24 0x12005fbc0 in drhodvnl() "drhodvnl.f90":142
#25 0x12005cba4 in drhodv() "drhodv.f90":100
#26 0x12009bc80 in phqscf() "phqscf.f90":78
#27 0x1200971a0 in phonon() "phonon.f90":78
-----------------------------------------------------------------

Best Wishes
Zhenyu

	

======= 2004-01-10 00:01:36 =======

>On Wednesday 17 December 2003 14:00, Zhenyu Li wrote:
>
>> I always get error in the following q points:
>> 0.0000000,0.0000000,-.1313474
>> 0.1250000,0.3608439,0.0000000
>> 0.1250000,0.3608439,-.1313474
>
>these q-points may have 4-dimensional irreps. In previous
>versions of the code, this wasn't allowed: a special flag
>(the infamous "iswitch=-3, needed in some cases") removed
>q => -q+G symmetry (or something like this) thus reducing 
>the maximum dimension of irreps to 3. The special flag is 
>no longer there and the code should deal with 4-dim irrep.
>Unfortunately it doesn't because a few arrays were not 
>properly dimensioned. The I/O errors you got were a 
>consequence of out-of-bound errors. This will be fixed 
>very soon. Meanwhile, you may try the following:
>
>In PH/addusddens.f90, replace
>72c72
><   allocate (aux(   ngm , nspin , 3))    
>---
>>   allocate (aux(   ngm , nspin , npertx))    
>94c94
><   call setv (6 * ngm * nspin, 0.d0, aux, 1)
>---
>>   aux(:,:,:) = (0.d0, 0.d0)
>
>In PH/drho.f90, replace
>141c141
><   allocate (drhoust( nrxx , nspin , 3))    
>---
>>   allocate (drhoust( nrxx , nspin , npertx))    
>
>In PH/phqscf.f90, replace
>67c66
><            WRITE( stdout, '(//,5x,"Representation #", i3," modes # ",3i3)')&
>---
>>            WRITE( stdout, '(//,5x,"Representation #", i3," modes # ",4i3)')&
>
>Paolo
>-- 
>Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
>Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
>Piazza dei Cavalieri 7      I-56126 Pisa, Italy
>*** please note my new phone and fax numbers ***
>
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>

= = = = = = = = = = = = = = = = = = = =
			

　　　　　　　　致
礼！
 
				 
　　　　　　　　Zhenyu Li
　　　　　　　　zyli at sina.com
　　　　　　　　　　2004-01-11

=================================================
   Zhenyu LI
   Ph.D. Candidate
   Open Laboratory of Bond Selective Chemistry,
   University of Science and Technology of China,
   Hefei, Anhui, 230026,
   People's Republic of China
   Tel.: 86-551-3606428
   Fax.: 86-551-3602969
   http://www.bsc.ustc.edu.cn/~zyli/whoami/
===================================================