The ABINIT Users Mailing List ( CLOSED )

[Xiaohong Zheng <zheng@chips.ncsu.edu>]

Hi, Andrey,

Now I am sending my input and output files to you. Could you have a look 
into them? Please see the attachments. Thank you very much!

Xiaohong

Semichaevsky, Andrey wrote:
> Hi Xiaohong, 
>  
> The problem seems to be with dataset 3, although there are syntax errors. Then there is 
> something wrong with parameter values. Perhaps your self-energy calculation cannot 
> properly use the self-consistent KSS file because of some parameter mismatch.
>  
> I would check values of: 
> 1) ecut (maybe, it is a good idea to apply it only to dataset 1)
> 2) number of bands in your KSS file vs. number of bands in dataset 3.
>  
> Andrey 
>
> ________________________________
>
> From: Xiaohong Zheng [mailto:zheng@chips.ncsu.edu]
> Sent: Wed 10/31/2007 10:50 AM
> To: forum@abinit.org
> Subject: Re: [abinit-forum] "leave_new : decision taken to exit ..."--what's 
> wrong in my GW input file?
>
>
>
> Hello, Andrey,
>
> Thank you very much for your attention to my question. At the end of the
> log file, it reads
> "
>     xangst    4.9999999868E+00  4.9999999868E+00  4.9999999868E+00
>               5.8603052863E+00  5.8603052863E+00  5.8603052863E+00
>               4.1396947402E+00  4.1396947402E+00  5.8603052863E+00
>               4.1396947402E+00  5.8603052863E+00  4.1396947402E+00
>               5.8603052863E+00  4.1396947402E+00  4.1396947402E+00
>      xcart    9.4486306000E+00  9.4486306000E+00  9.4486306000E+00
>               1.1074372000E+01  1.1074372000E+01  1.1074372000E+01
>               7.8228893000E+00  7.8228893000E+00  1.1074372000E+01
>               7.8228893000E+00  1.1074372000E+01  7.8228893000E+00
>               1.1074372000E+01  7.8228893000E+00  7.8228893000E+00
>       xred    4.2016806401E-01  4.2016806401E-01  4.2016806401E-01
>               4.9246262664E-01  4.9246262664E-01  4.9246262664E-01
>               3.4787350584E-01  3.4787350584E-01  4.9246262664E-01
>               3.4787350584E-01  4.9246262664E-01  3.4787350584E-01
>               4.9246262664E-01  3.4787350584E-01  3.4787350584E-01
>      znucl     14.00000    1.00000
>
> ================================================================================
>
>  chkinp: machine precision is   2.2204460492503131E-16
>
>  chkinp: Checking input parameters for consistency, jdtset= 1.
>
>  chkinp: Checking input parameters for consistency, jdtset= 2.
>
>  chkinp: Checking input parameters for consistency, jdtset= 3.
>
>  leave_new : decision taken to exit ...
> "
>
> At the end of the output file, it reads
>
> "
>
>  chkinp: Checking input parameters for consistency, jdtset= 1.
>
>  chkinp: Checking input parameters for consistency, jdtset= 2.
>
>  chkinp: Checking input parameters for consistency, jdtset= 3.
> "
>
> So, what's wrong please? In another calculation, if I only do SCF step,
> then I can get correct eigenvalues. But if I insert two more lines into
> the input file, namely,
>
> "nbandkss -1"  and "istwfk    1"
>
> then it does not do anything. It only goes to "chkinp: Checking input
> parameters for consistency."  then it stops.
>
> Xiaohong
>
>   

# 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  1            # Option for the automatic generation of k points,
    nkpt    1
    ngkpt 1  1  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
    toldfe1  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

Attachment: sih4.out
Description: chemical/mopac-out