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["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

Hello Gao Tao,

the simplest (and dirtiest) would be to go through the DDB files you want to merge and fix the last digit by hand. Hopefully there aren't too many.

However, you raise a good point: the merge tool should have a tolerance of at least 10 or 100 times machine precision when comparing the input files. It's a miracle this has not happened before, but it also means you have re-calculated your ground state! This is not a problem, but it's the reason 2 different occupation numbers can appear at all.

Matthieu

On Thu, Nov 13, 2008 at 8:03 PM, GaoTao <gaotaoscu@hotmail.com> wrote:

Dear Colleagues,

 

I am using ABINIT to poerform the response-function calcultation on LaNi5. The q points are divided into several jdtsets, and the calculation are completed perfectly. However, I get stuck on running of MRGDDB(The two DDBs are obtained from two 'jdtset' seperately of the same input parameters).

 

Checking the two 'occ' sections(Please see the text followed), we found that the little difference(the value of 1E-14), i.e.,the electronic occupancy '0.19853482898721D+01' and '0.19853482898720D+01' in band No5 of the two DDBs,results in the failure of the running of MRGDDB. 

 

Would you please suggest that what parameters or variables can be set to control these errors in my input file for response-function calcultation.Any suggestion will be appreciated.

 

Thanks very much,

 

T Gam

 

PS,the error message displayed as follow,

 

"  Give name for output derivative database :

 trf2_3.ddb.out

  Give short description of the derivative database :

 LaNi5 phonons on 4 4 4 mesh

  Give number of input ddbs, or 1 if input GS file

           2

  Give name for derivative database number           1  :

 trf2_1o_DS5_DDB

  Give name for derivative database number           2  :

 trf2_1o_DS6_DDB

 inprep8 : open file trf2_1o_DS5_DDB

  inprep8 : nband(1)=          60

        occ  0.19999999371594D+01  0.19999999100985D+01  0.19999806319506D+01

             0.19999338710341D+01  0.19853482898721D+01  0.19817976850758D+01

             0.19781317018967D+01  0.19741642423820D+01  0.19739630457270D+01

             0.19475799413882D+01  0.19339349700541D+01  0.19335034992205D+01

             0.19261690209787D+01  0.19104607013244D+01  0.18797997599550D+01

             0.18644447892937D+01  0.18350590103602D+01  0.15195578037758D+01

             0.14056900754083D+01  0.13406818629666D+01  0.13224112241967D+01

             0.13185126410731D+01  0.87071219084948D+00  0.84957430850495D+00

             0.84813999663146D+00  0.81239861064902D+00  0.78825630605761D+00

             0.78665698289445D+00  0.76994523168059D+00  0.75932698486664D+00

             0.75231596782302D+00  0.74872121803180D+00  0.70794459315833D+00

             0.69347789715699D+00  0.66676232119299D+00  0.65472928819559D+00

             0.63924970563466D+00  0.40902043030331D+00  0.33526881802173D+00

             0.30823358338314D+00  0.10282412673588D+00  0.70198960514887D-01

             0.63037793606610D-01  0.51189738145333D-01  0.34838962558500D-01

             0.24912118117357D-01  0.15130853088033D-01  0.14640680042944D-01

             0.13257185661200D-01  0.12602318560387D-01  0.62231801022619D-02

             0.48867496179871D-02  0.36301786023957D-02  0.11970860480202D-02

             0.68512042255382D-03  0.63094382027434D-03  0.45146454720882D-03

             0.33045370027460D-03  0.10227004907940D-03  0.60723858388017D-04

 inprep8 : open file trf2_1o_DS6_DDB

  inprep8 : nband(1)=          60

        occ  0.19999999371594D+01  0.19999999100985D+01  0.19999806319506D+01

             0.19999338710341D+01  0.19853482898720D+01  0.19817976850756D+01

             0.19781317018966D+01  0.19741642423820D+01  0.19739630457269D+01

             0.19475799413883D+01  0.19339349700541D+01  0.19335034992205D+01

             0.19261690209788D+01  0.19104607013240D+01  0.18797997599552D+01

             0.18644447892931D+01  0.18350590103604D+01  0.15195578037759D+01

             0.14056900754084D+01  0.13406818629663D+01  0.13224112241969D+01

             0.13185126410733D+01  0.87071219084997D+00  0.84957430850506D+00

             0.84813999663166D+00  0.81239861064882D+00  0.78825630605778D+00

             0.78665698289471D+00  0.76994523168070D+00  0.75932698486664D+00

             0.75231596782333D+00  0.74872121803173D+00  0.70794459315840D+00

             0.69347789715699D+00  0.66676232119307D+00  0.65472928819560D+00

             0.63924970563458D+00  0.40902043030304D+00  0.33526881802174D+00

             0.30823358338301D+00  0.10282412673580D+00  0.70198960514852D-01

             0.63037793606510D-01  0.51189738145245D-01  0.34838962558458D-01

             0.24912118117322D-01  0.15130853088031D-01  0.14640680042927D-01

             0.13257185661197D-01  0.12602318560369D-01  0.62231801022570D-02

             0.48867496179846D-02  0.36301786023960D-02  0.11970860480200D-02

             0.68512042255361D-03  0.63094382027425D-03  0.45146454720870D-03

             0.33045370027454D-03  0.10227004907949D-03  0.60723858388011D-04

  read the input derivative database information

 read     1 blocks from the input DDB

 

 read the input derivative database number     2

 compare the current and input DDB information

 chkr8 : ERROR -

  Comparing reals for variable   occ.

  Value from input DDB is    1.985348E+00 and

        from transfer DDB is    1.985348E+00.

  Action : check your DDBs.

 

 leave_new : decision taken to exit ... "

 

 

 

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-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500