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[Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>]

Hi,

I am trying to run GW calculation for a semiconductor material (Pb Cl I) at the gamma point.  However I run into the following error 

.....

==== Info on the G-sphere ====

  Number of G vectors ...     1725

  Number of shells ......      290

 Time reversal symmetry is used

 Shell   Tot no. of Gs   Cutoff [Ha]

     1               1        0.000

     2               3        0.059

     3               5        0.082

......

  289            1717        5.995

   290            1725        5.995

 

setup_coulombian : cutoff-mode = CRYSTAL

 q-points for optical limit:   1

     1)      0.000010    0.000020    0.000030

 setup_screening.F90:475:ERROR

 Mismatch between Dtset%wtk and Kmesh%wt

-P-0000

-P-0000  leave_new : decision taken to exit ...

=========

I am not sure what is the source of this error.  can someone please point the reason for this error and any other changes in the input file.  Input file is listed below.  I am using ABINIT version 5.8.3 compiled on a Intel dual core (dual socket) cluster with Intel 10.1 fortran compilers.

I have two more questions related to GW calculations --

1.  how to benefit from band parallelization in GW calculations ?  I know we have to set gwpara = 2 but does this in any related to the number of processors or bands ?

2.  the bottom of conduction band for this compound is slightly offset from one of the high symmetry points (it is at (0, 0.4, 0.5)).  In such cases how to run GW calculations at such k-points ?  I tried to specify a k-point list but I run into error.

thank you for help.

regards,

Anurag

----------- input file --------------

# Crystalline  Pb Cl I   (ICSD #)

# GW calculation  at Gamma point in reciprocal space (VBM)

# Dataset 1: ground state calculation # Dataset 2: calculation of the kss file 

# Dataset 3: calculation of the screening (epsilon^-1 matrix for W)

# Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)

ndtset 3

#Dataset 1 : usual self-consistent calculation

# Definition of k-points

nkpt1   12

kptopt1 0          # Option for the manual specification of k points,

     kpt1     0.00000000E+00  0.00000000E+00  0.00000000E+00

              5.00000000E-01  0.00000000E+00  0.00000000E+00

              0.00000000E+00  5.00000000E-01  0.00000000E+00

              5.00000000E-01  5.00000000E-01  0.00000000E+00

              0.00000000E+00  0.00000000E+00  2.50000000E-01

              5.00000000E-01  0.00000000E+00  2.50000000E-01

              0.00000000E+00  5.00000000E-01  2.50000000E-01

              5.00000000E-01  5.00000000E-01  2.50000000E-01

              0.00000000E+00  0.00000000E+00  5.00000000E-01

              5.00000000E-01  0.00000000E+00  5.00000000E-01

              0.00000000E+00  5.00000000E-01  5.00000000E-01

              5.00000000E-01  5.00000000E-01  5.00000000E-01

nbandkss1 120  # number of bands to store in KSS file  

istwfk1  12*1

prtden1  1         # Print out density

kssform1 3

# Dataset2: Calculation of the screening (epsilon^-1 matrix)

optdriver2  3        # Screening calculation

getkss2     -1       # Obtain KSS file from previous dataset

nband2      140       # Bands to be used in the screening calculation

ecutwfn2    6.0      # Planewaves to be used to represent the wavefunctions

ecuteps2    6.0      # Dimension of the screening matrix

ppmfrq2    18.7 eV  # Imaginary frequency where to calculate the screening

kptopt2   0

nkpt2   12

     kpt2     0.00000000E+00  0.00000000E+00  0.00000000E+00

              5.00000000E-01  0.00000000E+00  0.00000000E+00

              0.00000000E+00  5.00000000E-01  0.00000000E+00

              5.00000000E-01  5.00000000E-01  0.00000000E+00

              0.00000000E+00  0.00000000E+00  2.50000000E-01

              5.00000000E-01  0.00000000E+00  2.50000000E-01

              0.00000000E+00  5.00000000E-01  2.50000000E-01

              5.00000000E-01  5.00000000E-01  2.50000000E-01

              0.00000000E+00  0.00000000E+00  5.00000000E-01

              5.00000000E-01  0.00000000E+00  5.00000000E-01

              0.00000000E+00  5.00000000E-01  5.00000000E-01

              5.00000000E-01  5.00000000E-01  5.00000000E-01

istwfk2  12*1

#awtr3       0       # Note : the default awtr 1 is better

# Dataset3: Calculation of the Self-Energy matrix elements (GW corrections)

optdriver3  4        # Self-Energy calculation

getkss3     -2       # Obtain KSS file from dataset 1

getscr3     -1       # Obtain SCR file from previous dataset

nband3      100      # Bands to be used in the Self-Energy calculation

ecutwfn3    5.0      # Planewaves to be used to represent the wavefunctions

ecutsigx3    6.0      # Dimension of the G sum in Sigma_x

                     # (the dimension in Sigma_c is controlled by npweps)

nkptgw3      1                # number of k-point where to calculate the GW correction

kptgw3                       # k-points

 0.000    0.000    0.000    # (Gamma)

bdgw3       36 37             # calculate GW corrections for bands from 36 to 37

kptopt3   0

nkpt3   12

     kpt3     0.00000000E+00  0.00000000E+00  0.00000000E+00

              5.00000000E-01  0.00000000E+00  0.00000000E+00

              0.00000000E+00  5.00000000E-01  0.00000000E+00

              5.00000000E-01  5.00000000E-01  0.00000000E+00

              0.00000000E+00  0.00000000E+00  2.50000000E-01

              5.00000000E-01  0.00000000E+00  2.50000000E-01

              0.00000000E+00  5.00000000E-01  2.50000000E-01

              5.00000000E-01  5.00000000E-01  2.50000000E-01

              0.00000000E+00  0.00000000E+00  5.00000000E-01

              5.00000000E-01  0.00000000E+00  5.00000000E-01

              0.00000000E+00  5.00000000E-01  5.00000000E-01

              5.00000000E-01  5.00000000E-01  5.00000000E-01

istwfk3  12*1

# Calculation convergence parameter

toldfe  1.0d-6

# Use only symmorphic operations

symmorphi 0

gwpara 2

# Definition of the atom types

ntypat  3         # There are 3 types of atoms

znucl 82 17 53     # The keyword "znucl" refers to the atomic number of the 

                  # possible type(s) of atom. The pseudopotential(s) 

                  # mentioned in the "files" file must correspond

                  # to the type(s) of atom.

# Definition of the atoms

spgroup 62

spgaxor 2

spgorig 1

brvltt 1 # convert conventional cell to prinitive

natrd 3

natom 12

typat 1 2 3 # 1 = Pb 2 = Cl  3 = I

acell 9.669 8.2 4.605 Angstrom

angdeg 90. 90. 90.

xred

 0.1240  0.2082  0.25

 0.0596  0.859   0.25

 0.8305  0.4703  0.25

prtvol 3

#Definition of the planewave basis set

ecut 40.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the SCF procedure

nstep 120          # Maximal number of SCF cycles

diemac  12

------------ end of input ----------------