The ABINIT Users Mailing List ( CLOSED )

[bahattinerdinc@yyu.edu.tr]

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 İt? 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 ...