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["Semichaevsky, Andrey " <Andrey_Semichaevsky@uml.edu>]

Hello Xiaohong, 
 
It is not very clear from the input file you sent -  the input does not look 
much different from the test example or from GW simulations I have run in the 
past  - could you show the lines of the output file that precede the message 
"...decision taken to exit" - those lines may contain some clue.
Andrey Semichaevsky

________________________________

From: Xiaohong Zheng [mailto:zheng@chips.ncsu.edu]
Sent: Tue 10/30/2007 10:16 PM
To: forum@abinit.org
Subject: [abinit-forum] "leave_new : decision taken to exit ..."--what's 
wrong in my GW input file?



Dear all,

I am trying to build an input file for a GW caculation. This is the
first time I am running this code. I prepared the input file by taking
the ~abinit/tests/tutorial/Input/tgw1_1.in as a template. But the run
does not go forward. At the end of the output file, it reads "leave_new
: decision taken to exit ..."

Could you have a look into it for me, please?  Where is it wrong in my
input file?

My input file:
=========================================
# Crystalline silicon
# Calculation of the GW corrections
# Dataset 1: ground state calculation and of the kss file for 10
k-points in IBZ
# Dataset 2: calculation of the screening (epsilon^-1 matrix for W)
# Dataset 3: calculation of the Self-Energy matrix elements (GW corrections)

ndtset      3

# Definition of parameters for the calculation of the KSS file
nbandkss1   -1         # Number of bands in KSS file (-1 means the
maximum possible)
nband1      10        # Number of (occ and empty) bands to be computed
istwfk1    1

# Calculation of the screening (epsilon^-1 matrix)
optdriver2  3        # Screening calculation
getkss2     -1       # Obtain KSS file from previous dataset
nband2      30       # Bands to be used in the screening calculation
ecutwfn2    2.1      # Cut-off energy of the planewave set to represent
the wavefunctions
ecuteps2    3.6      # Cut-off energy of the planewave set to represent
the dielectric matrix
ppmfrq2    16.7 eV  # Imaginary frequency where to calculate the screening

# 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      30       # 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
bdgw3       1  8             # calculate GW corrections for bands from 4
to 5


# Data common to the three different datasets

# Definition of the unit cell: fcc
acell  3*22.487741        # This is equivalent to   10.217 10.217 10.217
rprim  1.0  0.0  0.0   # FCC primitive vectors (to be scaled by acell)
       0.0  1.0  0.0
       0.0  0.0  1.0

# Definition of the atom types
ntypat  2         # There is only one type of atom
znucl 14   1      # 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. Here, the only type is Silicon.

# Definition of the atoms
natom  5          # There are two atoms
typat  1 4*2        # They both are of type 1, that is, Silicon.
xcart             # Reduced coordinate of atoms
    9.4486306   9.4486306   9.4486306
   11.0743720  11.0743720  11.0743720
    7.8228893   7.8228893  11.0743720
    7.8228893  11.0743720   7.8228893
   11.0743720   7.8228893   7.8228893


# Definition of the k-point grid
kptopt  0            # Option for the automatic generation of k points,
    nkpt    1
    kpt  0.0  0.0  0.0

# Use only symmorphic operations
    symmorphi 0

# Definition of the planewave basis set (at convergence 16 Rydberg 8
Hartree)
    ecut 8.0          # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
    nstep   10        # Maximal number of SCF cycles
    toldfe  1.0d-6    # Will stop when this tolerance is achieved on
total energy
    diemac  12.0      # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.


# This line added when defaults were changed (v5.3) to keep the
previous, old behaviour
    iscf 5

=========================================================================


So, what's wrong, please?

Thank you very much!

Xiaohong

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