Generation of the KSS file with Abinit 6.1.x

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bbertran
Posts: 4
Joined: Wed Jan 13, 2010 8:04 pm

Generation of the KSS file with Abinit 6.1.x

Post by bbertran » Fri Apr 02, 2010 9:53 am

Hello to the Abinit community

I would like to mention a possible bug in the recent version of abinit, that is 6.1.0 and 6.1.1

During the generation of a KSS file (kssform 3) with PAW atomic dataset, the job is suddenly interrupted and I read in the log file the following message :

fxphas : BUG -
The eigenvector number1027 has zero norm.
Action : contact ABINIT group.

I realized the test for different versions of Abinit and it appears that a trouble persists from version 6.1.0

Abinit 5.9.8 : OK
Abinit 6.0.0 : OK
Abinit 6.0.2 : OK

Abinit 6.1.0 : fail
Abinit 6.1.1 : fail

Bruno Bertrand

bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: Generation of the KSS file with Abinit 6.1.x

Post by bruneval » Wed Apr 07, 2010 3:02 pm

Could you please provide an input file that demonstrates the problem?
Thanks.

Fabien

bbertran
Posts: 4
Joined: Wed Jan 13, 2010 8:04 pm

Re: Generation of the KSS file with Abinit 6.1.x

Post by bbertran » Fri Apr 09, 2010 3:09 pm

Hello Fabien

I hope you are well

This is my input file

Bruno Bertrand


********

chkexit 1

ndtset 1 # 4 dataset
jdtset 2 # Only one run with the generic variables and those with index 'j'


# ---------------------------------------------
#| Dataset 1: Calculation of the density file |
# ---------------------------------------------

# Definition of the k-point grid
# ------------------------------

# Shifted to optimize the calculation of density

kptopt1 1 # Option for the automatic generation of k points

ngkpt1 4 4 4 # Great Density of k points = great precision for density

nshiftk1 1

shiftk1 0.0 0.0 0.5 # Shift of k-point grid

# ---------------

nbdbuf1 5 # Good compromise between tolvrs (toldff) and tolwfr

#nband1 68 # valence 68 => HOMO
nband1 97 # Specify slightly more than the occupied bands
# to help convergence, so including the buffering bands

# Definition of the SCF procedure
# -------------------------------

nstep1 50 # Maximal number of SCF cycles

tolvrs1 1.0d-10 # Calcul of density => Tolerance on Potential energy residual

diemac1 5.0

prtden1 1 # Print out density


# -------------------------------------------------------------
#| Dataset 2 Generation of the Khom-Sham structure : KSS file |
# -------------------------------------------------------------

kssform2 3

# Definition of the k-point grid
# ------------------------------
kptopt2 0 # K-points will be provided

nkpt2 1 # Take only 1 k-point:

kpt2 0.0 0.0 0.0 # the Gamma point


# Number of bands
# ---------------

nbdbuf2 100

nband2 1900 # Number of (occ and empty) bands to be computed

nbandkss2 1800 # Number of bands in KSS file

# Optimization
# ------------

nline2 6 # More CG minimisation steps

getden2 1 # Take the output density of a previous dataset (1)
#and use them as input density (2), with iscf<0

# Definition of the SCF procedure
# -------------------------------

iscf2 -2 # Do a non-self consistent calc. reading
# in the density (_DEN) file

tolwfr2 1.0d-14 # when iscf<0

nstep2 60


# ==================================================================
# || ||
# || THE INPUT VARIABLES BELOW ARE IDENTICAL FOR ALL DATASETS ||
# || ||
# ==================================================================



# Definition of the unit cell
# ---------------------------
#
acell 14.325750678386 14.325750678386 12.193446306399 bohr


angdeg 90 90 120
#
#
# Atoms in the unit cell
# ----------------------
#
natom 23
ntypat 4
typat 3*1 6*2 2*3 12*4
#
xred 0.000000000000 0.000000000000 0.000000000000
0.333333333333 0.666666666667 0.093743877403
0.666666666667 0.333333333333 0.906256122597
0.234296880493 0.827825640934 0.613248537091
0.765703119507 0.172174359066 0.386751462909
0.593528760442 0.765703119507 0.613248537091
0.406471239558 0.234296880493 0.386751462909
0.172174359066 0.406471239558 0.613248537091
0.827825640934 0.593528760442 0.386751462909
0.333333333333 0.666666666667 0.566338315493
0.666666666667 0.333333333333 0.433661684507
0.359715750690 0.294244233790 0.162629980282
0.640284249310 0.705755766210 0.837370019718
0.982865579089 0.680707540564 0.591155908812
0.017134420911 0.319292459436 0.408844091188
0.934528483100 0.640284249310 0.162629980282
0.065471516900 0.359715750690 0.837370019718
0.697841961474 0.017134420911 0.591155908812
0.302158038526 0.982865579089 0.408844091188
0.705755766210 0.065471516900 0.162629980282
0.294244233790 0.934528483100 0.837370019718
0.319292459436 0.302158038526 0.591155908812
0.680707540564 0.697841961474 0.408844091188


znucl 56.0 14.0 7.0 8.0


# Definition of the planewave basis set
# -------------------------------------

ecut 36. # Maximal kinetic energy cut-off, in Hartree
ecutsm 0.5 # Introduce a smooth cutoff within an 0.5 Ha region


# PAW GGA PSP and symmetry parameters
# -----------------------------------

pawecutdg 120.0 # Ecut for mesh on PAW sphere
ixc 11
istwfk *1 # Bug of Abinit / Wavefunction storage type one, for each irreducible k-point
nsym 0 # Find autom. the symmetry operations leaving atomic sublattices invariant. Checks whether the cell is primitive


# Properties of the output
# ------------------------

enunit 2 # Units in Ha and eV
# prtvol -1 # stop in abinis before call gstate. Effect of the preprocessing of input var. (memory, symmetries, k points)
prtvol 10 # Print lots of info

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