The ABINIT Users Mailing List ( CLOSED )

[Carlos Fernández <carlosfer@ula.ve>]

----- Original Message ----- 
From: "Katalin Gaal-Nagy" <katalin.gaal-nagy@physik.uni-regensburg.de>
To: <forum@abinit.org>
Sent: Thursday, March 13, 2008 1:04 PM
Subject: Re: [abinit-forum] Crystalline KIO3 : computation of the phonon
spectrum


> Dear Bahattin,
>
> I just looked at your output roughly, and it seems to be that you took
> different k-point sets in the job producing the wavefunction file and the
> job which was reading the wavefunction file ...
> Just compare the two input files and I think you will find the right
> k-point set for the job doing your phonons.
> Note: I am talking about the ground-state k points, not the ones for the
> phonon calculation.
>
> I hope it helps.
>
> All the best,
> Katalin
>
>
>
>
> On Thu, 13 Mar 2008, bahattinerdinc@yyu.edu.tr wrote:
>
> > Dear abinit users
> >
> > I am not receiving any response to my problem given in previous mail.
> > I am trying to compute the phonon spectrum of crystal KIO3. But, as
> > below is given error. I don't know how to sovle &#304;t? I need your
help. Here, I list my log files and, please help me analyze it.
> >
> >
> >
> > Bahattin
> >
> > ------------
> > -----------
> > -------------
> >
> >
============================================================================
====
> > == DATASET 4
> > ==================================================================
> >
> > mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
> >
> >
> > iofn2 : deduce lmnmax = 16, lnmax = 4,
> > lmnmaxso= 16, lnmaxso= 4.
> > Unit cell volume ucvol= 6.1366571E+02 bohr^3
> > Angles (23,13,12)= 8.92180000E+01 8.92180000E+01 8.92180000E+01 degrees
> > setup1 : take into account q-point for computing boxcut.
> >
> > getcut: wavevector= 0.1667 0.0000 0.0000 ngfft= 27 27 27
> > ecut(hartree)= 10.000 => boxcut(ratio)= 2.12194
> >
> >
============================================================================
====
> >
> > - hdr_check: checking restart file header for consistency -
> >
> >
> > current calculation restart file
> > ------------------- ------------
> >
> > calculation expects a wavefunction | input file contains a wavefunction
> > ABINIT code version 4.6.5 | ABINIT code version 4.6.5
> > date 20080311 bantot 104 natom 5 | date 20080311 bantot 52 natom
> > 5
> > nkpt 8 nsym 6 ngfft 27, 27, 27 | nkpt 4 nsym 6 ngfft 27, 27, 27
> > ntypat 3 ecut_eff 10.0000000 | ntypat 3 ecut_eff 10.0000000
> > usepaw 0 | usepaw 0
> > rprimd: | rprimd:
> > 6.8916154 0.0000000 4.9732227 | 6.8916154 0.0000000
> > 4.9732227
> > -3.4458077 5.9683140 4.9732227 | -3.4458077 5.9683140
> > 4.9732227
> > -3.4458077 -5.9683140 4.9732227 | -3.4458077 -5.9683140
> > 4.9732227
> >
> > hdr_check: WARNING -
> > input nkpt= 8 not equal disk file nkpt= 4
> > symafm: | symafm:
> > 1 1 1 1 1 1 | 1 1 1 1 1 1
> > symrel: | symrel:
> > 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
> > 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
> > 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0
> > 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0
> > 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0
> > 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0
> > typat: | typat:
> > 1 2 3 3 3 | 1 2 3 3 3
> > so_typat: | so_typat:
> > 1 1 1 | 1 1 1
> > tnons: | tnons:
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > znucl: | znucl:
> > 19.00 53.00 8.00 | 19.00 53.00 8.00
> > pseudopotential atom type 1: | pseudopotential atom type 1:
> > pspso 1 pspxc 11 | pspso 1 pspxc 11
> > pspdat 21003 pspcod 6 zion 1.0 | pspdat 21003 pspcod 6 zion
> > 1.0
> > pseudopotential atom type 2: | pseudopotential atom type 2:
> > pspso 1 pspxc 11 | pspso 1 pspxc 11
> > pspdat 11001 pspcod 6 zion 7.0 | pspdat 11001 pspcod 6 zion
> > 7.0
> > pseudopotential atom type 3: | pseudopotential atom type 3:
> > pspso 1 pspxc 11 | pspso 1 pspxc 11
> > pspdat 21003 pspcod 6 zion 6.0 | pspdat 21003 pspcod 6 zion
> > 6.0
> > xred: | xred:
> > 0.5111700 0.5111700 0.5111700 | 0.5111700 0.5111700
> > 0.5111700
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0280400 0.0280400 0.3909400 | 0.0280400 0.0280400
> > 0.3909400
> > 0.3909400 0.0280400 0.0280400 | 0.3909400 0.0280400
> > 0.0280400
> > 0.0280400 0.3909400 0.0280400 | 0.0280400 0.3909400
> > 0.0280400
> >
> > hdr_check: WARNING -
> > Restart of self-consistent calculation need translated wavefunctions.
> > Indeed, critical differences between current calculation and
> > restart file have been detected in:
> > * the number, position, or weight of k-points
> > * the format of wavefunctions (istwfk)
> >
============================================================================
====
> >
> > wfsinp: inside loop, init ikpt0,isppol0= 1 1
> > initwf : disk file gives npw= 463 nband= 13 for k pt number= 1
> > initwf : 13 bands have been initialized from disk
> >
> > wfsinp: inside loop, init ikpt0,isppol0= 2 1
> > initwf : disk file gives npw= 458 nband= 13 for k pt number= 2
> > initwf : 13 bands have been initialized from disk
> >
> > wfsinp: transfer to ikpt_trial,isppol_trial= 3 1
> >
> > wfsinp: transfer to ikpt_trial,isppol_trial= 5 1
> >
> > wfsinp: inside loop, init ikpt0,isppol0= 3 1
> > initwf : disk file gives npw= 461 nband= 13 for k pt number= 3
> > initwf : 13 bands have been initialized from disk
> >
> > wfsinp: transfer to ikpt_trial,isppol_trial= 6 1
> >
> > wfsinp: transfer to ikpt_trial,isppol_trial= 7 1
> >
> > wfsinp: inside loop, init ikpt0,isppol0= 4 1
> > initwf : disk file gives npw= 469 nband= 13 for k pt number= 4
> > initwf : 13 bands have been initialized from disk
> > - newkpt: read input wf with ikpt,npw= 1 463, make ikpt,npw= 1 925
> > - newkpt: read input wf with ikpt,npw= 2 458, make ikpt,npw= 2 916
> > - newkpt: read input wf with ikpt,npw= 2 458, make ikpt,npw= 3 916
> > - newkpt: read input wf with ikpt,npw= 3 461, make ikpt,npw= 4 922
> > - newkpt: read input wf with ikpt,npw= 2 458, make ikpt,npw= 5 916
> > - newkpt: read input wf with ikpt,npw= 3 461, make ikpt,npw= 6 922
> > - newkpt: read input wf with ikpt,npw= 3 461, make ikpt,npw= 7 922
> > - newkpt: read input wf with ikpt,npw= 4 469, make ikpt,npw= 8 938
> >
> >
> > respfn : eigen0 array
> > isppol= 1, k point number 1
> > -9.901250E-01 -8.935430E-01 -8.935430E-01 -4.886600E-01
> > -3.353551E-01 -3.204896E-01 -3.204896E-01 -1.475507E-01
> > -1.475507E-01 -1.446200E-01 -8.114926E-02 -8.114926E-02
> > -7.250142E-02
> > isppol= 1, k point number 2
> > -9.868341E-01 -8.983615E-01 -8.934339E-01 -5.159792E-01
> > -3.248394E-01 -3.159902E-01 -2.478062E-01 -1.650634E-01
> > -1.530381E-01 -1.468103E-01 -8.846498E-02 -7.571626E-02
> > -6.742148E-02
> > isppol= 1, k point number 3
> > -9.868341E-01 -8.983615E-01 -8.934339E-01 -5.159792E-01
> > -3.248394E-01 -3.159902E-01 -2.478062E-01 -1.650634E-01
> > -1.530381E-01 -1.468103E-01 -8.846498E-02 -7.571626E-02
> > -6.742148E-02
> > isppol= 1, k point number 4
> > -9.836278E-01 -9.001672E-01 -8.959826E-01 -5.397720E-01
> > -3.156923E-01 -2.432688E-01 -2.426604E-01 -1.824449E-01
> > -1.675026E-01 -1.481293E-01 -1.096009E-01 -6.610884E-02
> > -5.830495E-02
> > isppol= 1, k point number 5
> > -9.868341E-01 -8.983615E-01 -8.934339E-01 -5.159792E-01
> > -3.248394E-01 -3.159902E-01 -2.478062E-01 -1.650634E-01
> > -1.530381E-01 -1.468103E-01 -8.846498E-02 -7.571626E-02
> > -6.742148E-02
> > isppol= 1, k point number 6
> > -9.836278E-01 -9.001672E-01 -8.959826E-01 -5.397720E-01
> > -3.156923E-01 -2.432688E-01 -2.426604E-01 -1.824449E-01
> > -1.675026E-01 -1.481293E-01 -1.096009E-01 -6.610884E-02
> > -5.830495E-02
> > isppol= 1, k point number 7
> > -9.836278E-01 -9.001672E-01 -8.959826E-01 -5.397720E-01
> > -3.156923E-01 -2.432688E-01 -2.426604E-01 -1.824449E-01
> > -1.675026E-01 -1.481293E-01 -1.096009E-01 -6.610884E-02
> > -5.830495E-02
> > isppol= 1, k point number 8
> > -9.807271E-01 -8.999647E-01 -8.999647E-01 -5.621300E-01
> > -2.375147E-01 -2.357758E-01 -2.357758E-01 -1.823846E-01
> > -1.823846E-01 -1.623923E-01 -1.051518E-01 -1.051518E-01
> > -5.084368E-02
> > symatm: atom number 1 is reached starting at atom
> > 1 1 1 1 1 1
> > symatm: atom number 2 is reached starting at atom
> > 2 2 2 2 2 2
> > symatm: atom number 3 is reached starting at atom
> > 3 3 4 5 5 4
> > symatm: atom number 4 is reached starting at atom
> > 4 5 5 4 3 3
> > symatm: atom number 5 is reached starting at atom
> > 5 4 3 3 4 5
> > mkrho : number of one-way 3D ffts skipped in mkrho until now = 0
> >
> > ,Min el dens= 7.0266E-03 el/bohr^3 at reduced coord. 0.0000 0.0000
0.0000
> > ,Max el dens= 6.4645E-01 el/bohr^3 at reduced coord. 0.0741 0.0741
0.3704
> >
> > getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
> > ecut(hartree)= 10.000 => boxcut(ratio)= 2.14950
> > rhohxc_coll : enter with option, nspden 2 1
> >
> > ==> initialize data related to q vector <==
> >
> > symq3 : found symmetry 1 preserves q
> > symq3 : found symmetry 4 preserves q
> >
> >
============================================================================
====
> > Real(R)+Recip(G) space primitive vectors, cartesian coordinates
> > (Bohr,Bohr^-1):
> > R(1)= 6.8916154 0.0000000 4.9732227 G(1)= 0.0967359 0.0000000
> > 0.0670256
> > R(2)= -3.4458077 5.9683140 4.9732227 G(2)= -0.0483680 0.0837758
> > 0.0670256
> > R(3)= -3.4458077 -5.9683140 4.9732227 G(3)= -0.0483680 -0.0837758
> > 0.0670256
> > Unit cell volume ucvol= 6.1366571E+02 bohr^3
> > Unit cell volume ucvol= 6.1366571E+02 bohr^3
> > Angles (23,13,12)= 8.92180000E+01 8.92180000E+01 8.92180000E+01 degrees
> > Angles (23,13,12)= 8.92180000E+01 8.92180000E+01 8.92180000E+01 degrees
> >
>
> --------------------------------------------------------------------------
------
> > Perturbation wavevector (in red.coord.) 0.166667 0.000000 0.000000
> > Perturbation : displacement of atom 1 along direction 1
> > loper3 2 nkpt 8
> > insy3 : found 2 symmetries that leave the perturbation invariant :
> > 1 0 0 0 1 0 0 0 1
> > 1 0 0 0 0 1 0 1 0
> > symatm: atom number 1 is reached starting at atom
> > 1 1
> > symatm: atom number 2 is reached starting at atom
> > 2 2
> > symatm: atom number 3 is reached starting at atom
> > 3 5
> > symatm: atom number 4 is reached starting at atom
> > 4 4
> > symatm: atom number 5 is reached starting at atom
> > 5 3
> > loper3 1 nkpt 8
> > symkpt : found identity, with number 1
> > symkpt : the number of k-points, thanks to the symmetries,
> > is reduced to 6 .
> > getmpw: optimal value of mpw= 938
> >
> >
============================================================================
====
> >
> > - hdr_check: checking restart file header for consistency -
> >
> >
> > current calculation restart file
> > ------------------- ------------
> >
> > calculation expects a wavefunction | input file contains a wavefunction
> > ABINIT code version 4.6.5 | ABINIT code version 4.6.5
> > date 20080311 bantot 78 natom 5 | date 20080311 bantot 52 natom
> > 5
> > nkpt 6 nsym 6 ngfft 27, 27, 27 | nkpt 4 nsym 6 ngfft 27, 27, 27
> > ntypat 3 ecut_eff 10.0000000 | ntypat 3 ecut_eff 10.0000000
> > usepaw 0 | usepaw 0
> > rprimd: | rprimd:
> > 6.8916154 0.0000000 4.9732227 | 6.8916154 0.0000000
> > 4.9732227
> > -3.4458077 5.9683140 4.9732227 | -3.4458077 5.9683140
> > 4.9732227
> > -3.4458077 -5.9683140 4.9732227 | -3.4458077 -5.9683140
> > 4.9732227
> >
> > hdr_check: WARNING -
> > input nkpt= 6 not equal disk file nkpt= 4
> > symafm: | symafm:
> > 1 1 1 1 1 1 | 1 1 1 1 1 1
> > symrel: | symrel:
> > 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
> > 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
> > 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0
> > 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0
> > 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0
> > 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0
> > typat: | typat:
> > 1 2 3 3 3 | 1 2 3 3 3
> > so_typat: | so_typat:
> > 1 1 1 | 1 1 1
> > tnons: | tnons:
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > znucl: | znucl:
> > 19.00 53.00 8.00 | 19.00 53.00 8.00
> > pseudopotential atom type 1: | pseudopotential atom type 1:
> > pspso 1 pspxc 11 | pspso 1 pspxc 11
> > pspdat 21003 pspcod 6 zion 1.0 | pspdat 21003 pspcod 6 zion
> > 1.0
> > pseudopotential atom type 2: | pseudopotential atom type 2:
> > pspso 1 pspxc 11 | pspso 1 pspxc 11
> > pspdat 11001 pspcod 6 zion 7.0 | pspdat 11001 pspcod 6 zion
> > 7.0
> > pseudopotential atom type 3: | pseudopotential atom type 3:
> > pspso 1 pspxc 11 | pspso 1 pspxc 11
> > pspdat 21003 pspcod 6 zion 6.0 | pspdat 21003 pspcod 6 zion
> > 6.0
> > xred: | xred:
> > 0.5111700 0.5111700 0.5111700 | 0.5111700 0.5111700
> > 0.5111700
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0280400 0.0280400 0.3909400 | 0.0280400 0.0280400
> > 0.3909400
> > 0.3909400 0.0280400 0.0280400 | 0.3909400 0.0280400
> > 0.0280400
> > 0.0280400 0.3909400 0.0280400 | 0.0280400 0.3909400
> > 0.0280400
> >
> > hdr_check: WARNING -
> > Restart of self-consistent calculation need translated wavefunctions.
> > Indeed, critical differences between current calculation and
> > restart file have been detected in:
> > * the number, position, or weight of k-points
> > * the format of wavefunctions (istwfk)
> >
============================================================================
====
> >
> > wfsinp: inside loop, init ikpt0,isppol0= 1 1
> > initwf : disk file gives npw= 463 nband= 13 for k pt number= 1
> > initwf : 13 bands have been initialized from disk
> >
> > wfsinp: inside loop, init ikpt0,isppol0= 2 1
> > initwf : disk file gives npw= 458 nband= 13 for k pt number= 2
> > initwf : 13 bands have been initialized from disk
> >
> > wfsinp: transfer to ikpt_trial,isppol_trial= 3 1
> >
> > wfsinp: inside loop, init ikpt0,isppol0= 3 1
> > initwf : disk file gives npw= 461 nband= 13 for k pt number= 3
> > initwf : 13 bands have been initialized from disk
> >
> > wfsinp: transfer to ikpt_trial,isppol_trial= 5 1
> >
> > wfsinp: inside loop, init ikpt0,isppol0= 4 1
> > initwf : disk file gives npw= 469 nband= 13 for k pt number= 4
> > initwf : 13 bands have been initialized from disk
> > - newkpt: read input wf with ikpt,npw= 1 463, make ikpt,npw= 1 925
> > - newkpt: read input wf with ikpt,npw= 2 458, make ikpt,npw= 2 916
> > - newkpt: read input wf with ikpt,npw= 2 458, make ikpt,npw= 3 916
> > - newkpt: read input wf with ikpt,npw= 3 461, make ikpt,npw= 4 922
> > - newkpt: read input wf with ikpt,npw= 3 461, make ikpt,npw= 5 922
> > - newkpt: read input wf with ikpt,npw= 4 469, make ikpt,npw= 6 938
> >
> > getmpw: optimal value of mpw= 936
> >
> >
============================================================================
====
> >
> > - hdr_check: checking restart file header for consistency -
> >
> >
> > current calculation restart file
> > ------------------- ------------
> >
> > calculation expects a wavefunction | input file contains a wavefunction
> > ABINIT code version 4.6.5 | ABINIT code version 4.6.5
> > date 20080311 bantot 78 natom 5 | date 20080311 bantot 52 natom
> > 5
> > nkpt 6 nsym 6 ngfft 27, 27, 27 | nkpt 4 nsym 6 ngfft 27, 27, 27
> > ntypat 3 ecut_eff 10.0000000 | ntypat 3 ecut_eff 10.0000000
> > usepaw 0 | usepaw 0
> > rprimd: | rprimd:
> > 6.8916154 0.0000000 4.9732227 | 6.8916154 0.0000000
> > 4.9732227
> > -3.4458077 5.9683140 4.9732227 | -3.4458077 5.9683140
> > 4.9732227
> > -3.4458077 -5.9683140 4.9732227 | -3.4458077 -5.9683140
> > 4.9732227
> >
> > hdr_check: WARNING -
> > input nkpt= 6 not equal disk file nkpt= 4
> > symafm: | symafm:
> > 1 1 1 1 1 1 | 1 1 1 1 1 1
> > symrel: | symrel:
> > 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
> > 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
> > 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0
> > 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0
> > 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0
> > 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0
> > typat: | typat:
> > 1 2 3 3 3 | 1 2 3 3 3
> > so_typat: | so_typat:
> > 1 1 1 | 1 1 1
> > tnons: | tnons:
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > znucl: | znucl:
> > 19.00 53.00 8.00 | 19.00 53.00 8.00
> > pseudopotential atom type 1: | pseudopotential atom type 1:
> > pspso 1 pspxc 11 | pspso 1 pspxc 11
> > pspdat 21003 pspcod 6 zion 1.0 | pspdat 21003 pspcod 6 zion
> > 1.0
> > pseudopotential atom type 2: | pseudopotential atom type 2:
> > pspso 1 pspxc 11 | pspso 1 pspxc 11
> > pspdat 11001 pspcod 6 zion 7.0 | pspdat 11001 pspcod 6 zion
> > 7.0
> > pseudopotential atom type 3: | pseudopotential atom type 3:
> > pspso 1 pspxc 11 | pspso 1 pspxc 11
> > pspdat 21003 pspcod 6 zion 6.0 | pspdat 21003 pspcod 6 zion
> > 6.0
> > xred: | xred:
> > 0.5111700 0.5111700 0.5111700 | 0.5111700 0.5111700
> > 0.5111700
> > 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
> > 0.0000000
> > 0.0280400 0.0280400 0.3909400 | 0.0280400 0.0280400
> > 0.3909400
> > 0.3909400 0.0280400 0.0280400 | 0.3909400 0.0280400
> > 0.0280400
> > 0.0280400 0.3909400 0.0280400 | 0.0280400 0.3909400
> > 0.0280400
> >
> > hdr_check: WARNING -
> > Restart of self-consistent calculation need translated wavefunctions.
> > Indeed, critical differences between current calculation and
> > restart file have been detected in:
> > * the number, position, or weight of k-points
> > * the format of wavefunctions (istwfk)
> >
============================================================================
====
> >
> > inwffil: ERROR
> > The file KIO3_R1o_DS1_WFK cannot be used to start the
> > present calculation. It was asked that the wavefunctions be accurate,
but
> > at least one of the k points could not be generated from a symmetrical
one.
> > dksqmax= 3.847297E-04
> > Action: check your wf file and k point input variables.
> >
> > leave_new : decision taken to exit ...
> >