The ABINIT Users Mailing List ( CLOSED )

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

Dear  Xiaohong,

Can you try setting kssform 3

Riad


On Wed, 2007-10-31 at 12:20 -0400, Xiaohong Zheng wrote:
> 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
> >>>
> >>>
> >>>
> >>>  
> >>>       
> >>
> >>     
> 
> 
-- 
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)