The ABINIT Users Mailing List ( CLOSED )

["Alexandra Friedrich" <Friedrich@kristall.uni-frankfurt.de>]

Dear ABINITioners,

 

when using ABINIT_v3.3.3 or ABINIT_v3.4.3 for DOS/Windows, I experienced some troubles with the ddk perturbation. When the first perturbation converged in tolwfr, a bug was reported and the program stopped. The bug reads:

 

At SCF step 45 max residual= 1.00E-22 < tolwfr= 1.00E-22 =>converged.

rdnpw : BUG -

At k point number 2, with spin polarization 1,

for wf file unit 13, the value of npwso_disk=******

disagrees with argument npw_k*nspinor= 7102. IO problem.

Action : contact ABINIT group.

 

I do not know how to overcome this problem as I did not change the input information from the ground-state calculation. Could anyone of you help me?

 

The input file reads:

 

ecut 25

ndtset 3

 

#GS calculation

kptopt1 1

tolvrs1 1.0d-18

iscf1 5

prtden1 1

 

#ddk RF calculation

rfelfd2 2

rfdir2 1 0 1

nqpt2 1

qpt2 0 0 0

getwfk2 1

kptopt2 2

iscf2 -3

tolwfr2 1.0d-22

 

#RF calculation with q=0

rfphon3 1

rfatpol3 1 3

rfelfd3 3

rfdir3 1 1 1

nqpt3 1

qpt3 0 0 0

kptopt3 2

getwfk3 1

getddk3 -1

iscf3 5

tolvrs3 1.0d-8

 

#######################################################################

#Common input variables

enunit 2

#Definition of the unit cell

spgroup 122

acell 5.7633 5.7633 10.6201 angstrom

brvltt -1

#Definition of the k-point grid

ngkpt 4 4 4

nshiftk 2

shiftk 0.25 0.25 0.25

-0.25 -0.25 -0.25

#Definition of the atom types

ntype 3

zatnum 47 31 34

#Definition of the atoms

natom 8

natrd 3

type 1 2 3

xred

0.000000000000 0.000000000000 0.000000000000

0.000000000000 0.000000000000 0.500000000000

0.2867 0.25 0.125

nband 26

#Definition of the SCF procedure

nstep 50

 

 

 

Thanks in advance!

Alexandra

 

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Dr. Alexandra Friedrich
Institut fuer Mineralogie, Abt. Kristallographie
J.W. Goethe Universität
Senckenberganlage 30
D-60054 Frankfurt/M.
Email: Friedrich@kristall.uni-frankfurt.de
Phone: +49-(0)69-798 25198
Fax:      +49-(0)69-798 22101
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