The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Riad and Zhang Yigang,

By the way, Gian-Marco Rignanese recently corrected with Valerio Olevano
a bug that  concerned g-shells in outkss.F90, and that might be  
related with
the present problem . This bug fix will be ported in v5.3 soon .  
Riad, I will
send you later the infos about this bug fix, that might help you ...

Regards,
Xavier



On 21 Dec 2006, at 14:17, Riad Shaltaf wrote:

> 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)