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["Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>]

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http://forum.abinit.org/viewtopic.php?f=11&t=109


> Dear all,
>    I was trying to do the GW correction calculation for SiO2 using PAW
> psps,  The following error message
> was met with during the 3rd dataset to calculate the screening:
> -------------------------------------------------------------------------------------------------
> screening.F90:648:ERROR
>  Cryst%nsym/=Dtset%nsym, check pawinit and symrhoij
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> ----------------------------------------------------------------------------------------------------
> after I change  the parameter "symmorphi " from 0 to 1, it worked.
> but in tutorial_GW1,
> http://www.abinit.org/documentation/helpfiles/for-v5.8/tutorial/lesson_gw1.html
> it's advised to set this input variable as 0,
> I am not sure how much difference would come from the change of this
> variable?
>  If anyone is familiar with GW, advices and comments will be welcomed.
>
> Thanks,
> The following is my input file ,and the PAW psps I used were downloaded
> from the ABINIT PAW table website .
> ______________________________________________________________________
> #crystalline SiO2
> #Calculation of the GW corrections
> #
> # option for output
> prtden       1
> ndtset       4
> gwpara       2       # GW parallelisation on bands
> nsym         0
> # dataset1: usual self-consistent ground-state calculation
> nband1     32    #number of (occ. and emp.) bands to be computed
> prtden1    1
> # dataset2: calculation of KSS file
> iscf2     -2
> tolwfr2    1.0d-2
> getden2   -1
> nband2     60       # number of bands to be computed
> kssform2   3
> nbandkss2  100      # number of bands in KSS files (-1 maximum)
> # dataset3: calculation of the screening (epsilon^-1 matrix)
> optdriver3 3        # Screening cal.
> gwcalctyp3 2        # GW calculation using numerical integration
> symchi3    1        # Symmetryze \chi_0, summation over IBZ
> getkss3   -1        # Obtain KSS file from previous dataset
> nband3     60       # Bands to be used in the screening cal.
> ecutwfn3   2.5      #
> ecuteps3   2.5      #
> nfreqim3   10
> nfreqre3   10
> freqremax3 2.0
> #ppmfrq3    0.5      # Plasmon-pole frequency
> fftgw3     11       # FFT for GW
> awtr3      1        # Adler-Wiser expression assuming Time-reversal
> # dataset4: calculation of the self-energy matrix elements (GW
> corrections)
> optdriver4 4        # Self-energy calculation
> gwcalctyp4 2        #
> symsigma4  1        #
> getkss4   -2        # Obtain KSS file from dataset 1
> getscr4   -1        # Obtain SCR file form previous dataset
> nband4     60       # Bands to be used in the Self-Energy cal.
> ecutwfn4   2.5      #
> ecutsigx4  2.5      #
> nkptgw4    1        # number of k-points where to cal. GW correction
> kptgw4     0.00 0.00 0.00
> bdgw4      12 18    # calculate GW corrections for bands from 12~18
>
> #################### COMMON PART ##################################
> #Definition of the unit cell
> acell      3*5.41 angstrom
> rprim      0.5    0.5    0.0
>            0.0    0.5    0.5
>            0.5    0.0    0.5
> xred       0.0    0.0    0.0
>            0.25   0.25   0.25
>            0.75   0.75   0.75
> natom      3
> ntypat     2
> typat      1      2      2
> znucl      14     8
>
> # Definition of the k-point grid
> kptopt       1
> ngkpt        4      4    4
> nshiftk      4
> shiftk       0.5   0.5   0.5
>              0.5   0.0   0.0
>              0.0   0.5   0.0
>              0.0   0.0   0.5
> istwfk       *1
> iscf         17               # PAW SCF convergence method
> #toldfe       1.0d-10
> tolvrs       1.0d-8
> # energy cutoff [Ha]:
> ecut       10
> pawecutdg  20.0
> #ecutsm     0.5           # ecut smearing useful when relaxation
> occopt     4             #cold smearing
> tsmear     0.005
> # option for the choice of calculations
> diemac     12            # a rough guess of the dielectric constant
> ixc        7
> nstep      200
> # Use only symmorphic operations
>  symmorphi 0
>
>
>
> --
>
> State Key Laboratory for Surface Physics and Chemistry
> P.O. Box 718-36,Mianyang 621907
> Sichuan, P.R. China
> Email:shipeng_2000@163.com
>