The ABINIT Users Mailing List ( CLOSED )

[Riad Shaltaf <shaltaf@pcpm.ucl.ac.be>]

Dear zhang yigang,


I need to see the full log file of mrgscr. It will be important if you
also check the status for each partial screening file as following, in
the input file of mrgscr, make the number of input files, which is the
in first line equal to 1, then just write in the second line the name of
one of your partial screening files. Run mrgscr as usual using another
name for the log file. 
and send me all of the log files accompanied by one of the log files
that you already have from the GW screening calculations.

It is extremely important to see these files to be able to find 
what is the problem..





On Thu, 2006-12-21 at 13:35 +0800, zhang yigang wrote:
> Dear Abinit users:
>  
> I encounter a problem in the GW calculation of Abinit, and wish
> someone would like to kindly help me out. 
>  
> Because the calculation of the Screening takes a lot of time ( and
> memory, too), I split it into many proportions on different computers
> for different q-points, and then merge them using mrgscr.  When I do
> that, the program mrgscr complains:
> ......
> r-rotation tables set up
> **error surot 10: g-shell not closed
> ......
>  
> I am using Abinit version 5.2.3. The input file for the fist part of
> calculation, i.e., GS and KSS is
> #Dataset 1 : usual self-consistent ground-state calculation
> #Definition of the k-point grid
> kptopt1 1                      #automatic generation
> kptrlatt1  6 6 3 2 -2 3 8 4 0  #kptrlen of 41, has 43 k-points
> nshiftk1 1 
> shiftk1 0.0 0.0 0.0
> istwfk1 43*1
> #Definition of the SCF procedure
> toldfe1 1.0d-10                 #tolerance on total energy
> prtden1 1
> nband1 150
>  
> #Dateset 2 : Calculation of the KSS file
> #Definition of the k-points
> kptopt2 1                      #automatic generation
> kptrlatt2  6 6 3 2 -2 3 8 4 0  #kptrlen of 41, has 43 k-points
> nshiftk2 1
> shiftk2 0.0 0.0 0.0
> istwfk2 43*1                   #option needed for special k-points
> like Gamma
> #Definition of the SCF procedure
> iscf2 -2                       #non-self-consistent calculation
> getden2 -1                     #read previous density file
> tolwfr2 1.0d-14                #still get it converged
> nband2 150
> #Definition of parameters for the calculation of kss file
> nbandkss2 150                  #number of bands in the KSS file
> 
>  
> The input file for the second part of the calculation, i.e., SCR is
>  #Dataset 3 : Calculation of the screening (epsilon^-1 matrix)
> optdriver3 3      #screening calculation
> getkss3 2         #obtain kss
> nband3 150        #bands to be used in the screening calculation
> ecutwfn3 10.0     #cutoff energy of the planewave set to represent the
> wavefunction
> ecuteps3 10.0     #cutoff energy of the planewave to represent the
> dielectric matrix
> nqptdm3 2
> qptdm3 0.000010 0.000020  0.000030
>        0.000000 0.000000 -0.333333
>  
> with the common part of the input file as:
> #definition of the primitive cell & structure
> acell  8.0071777375E+00  8.0071777375E+00  1.1599268320E+01
> rprim  2.9111461655E-01 -9.5668818328E-01  0.0000000000E+00
>        2.9111461655E-01  9.5668818328E-01  0.0000000000E+00
>        0.0000000000E+00  0.0000000000E+00  1.0000000000E+00
> ntypat 3
> znucl 12 14 8
> natom 10
> typat 2*1 2*2 6*3
> xred
> -2.5326455804E-01 2.5326455804E-01  2.5000000000E-01
> 2.5326455804E-01 -2.5326455804E-01  7.5000000000E-01
> 0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
> 0.0000000000E+00  0.0000000000E+00  5.0000000000E-01
> -9.3051419496E-01 9.3051419496E-01  2.5000000000E-01
> 9.3051419496E-01 -9.3051419496E-01  7.5000000000E-01
> -6.3507149034E-01 6.3507149034E-01  4.4300772496E-01
> 6.3507149034E-01 -6.3507149034E-01  9.4300772496E-01
> -6.3507149034E-01 6.3507149034E-01  5.6992275041E-02
> 6.3507149034E-01 -6.3507149034E-01 -4.4300772496E-01
>  
> #definition of planewave basis set 
> ecut 50 #default unit for energy is Hartree
>  
> #Use only symmorphic operations
> symmorphi 0
> 
>  
> In the LOG file for calculating the screening, there does have a
> warning like: 
> setshells: WARNING-
> The value ecutwfn=  0.100000E+02 given in the input file leads to
>   the same values for nshwfn and npwwfn as ecutwfn=  0.972991E+01
>   This value will be adopted for the calculation.
>  
> A similar warning also exists for ecuteps, but I am not sure if they
> are related to the above mrgscr error.
>  
>  
> I am looking forward to your kind help.
>  
> with best regrads!
> yigang zhang
-- 
Riad Shaltaf                       UCL/SE/FSA/MAPR/PCPM
Tel: +32 (0)10 47 28 50            Bâtiment Boltzmann, a+1
Fax: +32 (0)10 47 34 52            1 place Croix du Sud
Mel: shaltaf@pcpm.ucl.ac.be        1348 Louvain-la-Neuve (Belgique)