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[sappler <shipeng_2000@163.com>]

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&nbs p;       # 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 correcti ons 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    &nbs p;  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

 

 

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Email:shipeng_2000@163.com