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

Hello, Riad,

Even after I speficy by "nbandkss 50", I still get the same thing. :-)

Xiaohong

Riad Shaltaf wrote:
> 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
> > >
> > >
> > >
> > >  
> > >       
> >
> >