The ABINIT Users Mailing List ( CLOSED )

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

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



Semichaevsky, Andrey wrote:
> 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
>
>
>
>

<<winmail.dat>>