The ABINIT Users Mailing List ( CLOSED )

[Riad Shaltaf <shaltaf@pcpm.ucl.ac.be>]

Dear  Xiaohong,

please specify exactly the number of bands for the KSS structure,
setting "nbandkss -1", means that the number of bands will in the order
of number of plane waves. Now since you have vacuum, 
this number will be so large that the job get crashed due to lack of
memory  

Riad

On Wed, 2007-10-31 at 10:58 -0400, 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
> 
> 
> 
> 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
> >
> >
> >
> >  
> 
> 
> 
-- 
Dr. Riad Shaltaf                   UCL/SE/FSA/MAPR/PCPM
Tel: +32 (0)10 47 24 51            Bâtiment Boltzmann, a+1
Fax: +32 (0)10 47 34 52            1 place Croix du Sud
Mel: shaltaf@pcpm.ucl.ac.be        1348 Louvain-la-Neuve (Belgique)