[Wien] ROTDEF error at lapw0 when applying mode distortion
urko petralanda holguin
upetralanda001 at ikasle.ehu.es
Wed May 16 12:31:13 CEST 2012
Dear wien2k users,
I am trying to do a frozen phonon calculation in SBN (SrBi2Nb2Ta9).
When I try to calculate energies of the system with distortions
proportional to the (polar) mode gm5, some problems appear. To perform
the initialization I apply the high symmetry system (I4/mmm) a very
small distortion, getting a Cmc21 (group 36) structure (I use this low
symmetry configuraiton to be able to compare energies with other mode
distortions at the end). After initializing, I remove this small
distortion and then create the distorted struct files for different
amplitudes of the mode, alongside the corresponding fphonons.job file.
The calculation starts fine, reaching convergence in the energy
calculation of the 0.00 (no distortion) case, but when jumping to the
first distorted case it stops, giving the following error
[urko at lcpxdf gm5th2]$ cat lapw0.error
** Error in Parallel lapw0
** lapw0 STOPPED at lun may 14 22:09:46 CEST 2012
** check ERROR FILES!
The STDOUT file shows something like:
[urko at lcpxdf gm5th2]$ tail -10 STDOUT
ec cc and fc_conv 1 1 1
> stop
Fallback to compatibility mode with "old" save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and
struct files saved under gm5th2_mode__0.00
ROTDEF - Error
cat: No match.
> stop error
ERROR status in gm5th2_mode__0.15
And the output files with errors are:
[urko at lcpxdf gm5th2]$ cat gm5th2.output0
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 2 4
'ROTDEF' - atomposition of jatom 0.5859420 0.7500000 0.5000000
'ROTDEF' - atomposition of index 0.4140580 0.2500000 0.0003750
After getting this error, I decided to try to run scf cycles for each
distortion in different directories. I took a file with an amplitude
of distortion of 0.15 angstroms and another one with an amplitude of
0.30. As expected, the first one gave the same ROTDEF ERROR in STDOUT,
and in case.output0 but the second one (amplitude of 0.30) WENT FINE,
reaching convergence. No errors appeared in the output or STDOUT files
in this latter case.This makes me think that the problem arises for
structures near high symmetry.
The rest of the relevant parameters I use are: RKmax=6.5; 27 k points
(div: 5 5 5). I attach the fphonons.job file, where the kind of
run_lapw calculation is shown.
I would be very grateful if you could give me some clue on the
problem. Thank you in advance.
Attached are 3 struct files: non distorted one, structure with a
distorion of 0.15 angstom and distorted 0.30 angstrom and the
fphonons.job file
[urko at lcpxdf gm5th2]$ more gm5th2_mode__0.00.struct
Title
CXY LATTICE,NONEQUIV.ATOMS: 836_Cmc21
MODE OF CALC=RELA unit=bohr
47.455577 10.425907 10.425907 90.000000 90.000000 90.000000
ATOM -1: X=0.50000000 Y=0.75000000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM -1:X= 0.50000000 Y=0.25000000 Z=0.50000000
Sr NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 38.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -2: X=0.58594200 Y=0.75000000 Z=0.50000000
MULT= 4 ISPLIT= 8
ATOM -2:X= 0.41405800 Y=0.25000000 Z=0.00000000
ATOM -2:X= 0.41405800 Y=0.75000000 Z=0.50000000
ATOM -2:X= 0.58594200 Y=0.25000000 Z=0.00000000
Nb NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 41.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.70001300 Y=0.75000000 Z=0.00000000
MULT= 4 ISPLIT= 8
ATOM -3:X= 0.29998700 Y=0.25000000 Z=0.50000000
ATOM -3:X= 0.29998700 Y=0.75000000 Z=0.00000000
ATOM -3:X= 0.70001300 Y=0.25000000 Z=0.50000000
Bi NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.75000000 Z=0.50000000
MULT= 2 ISPLIT= 8
ATOM -4:X= 0.50000000 Y=0.25000000 Z=0.00000000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -5: X=0.66140700 Y=0.75000000 Z=0.50000000
MULT= 4 ISPLIT= 8
ATOM -5:X= 0.33859300 Y=0.25000000 Z=0.00000000
ATOM -5:X= 0.33859300 Y=0.75000000 Z=0.50000000
ATOM -5:X= 0.66140700 Y=0.25000000 Z=0.00000000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.25000000 Y=0.00000000 Z=0.25000000
MULT= 4 ISPLIT= 8
ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.75000000
ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.25000000
ATOM -6:X= 0.25000000 Y=0.00000000 Z=0.75000000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.57697100 Y=0.00000000 Z=0.25000000
MULT= 4 ISPLIT= 8
ATOM -7:X= 0.42302900 Y=0.00000000 Z=0.75000000
ATOM -7:X= 0.42302900 Y=0.00000000 Z=0.25000000
ATOM -7:X= 0.57697100 Y=0.00000000 Z=0.75000000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.57697100 Y=0.50000000 Z=0.75000000
MULT= 4 ISPLIT= 8
ATOM -8:X= 0.42302900 Y=0.50000000 Z=0.25000000
ATOM -8:X= 0.42302900 Y=0.50000000 Z=0.75000000
ATOM -8:X= 0.57697100 Y=0.50000000 Z=0.25000000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
5
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.50000000
6
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
7
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.50000000
8
****************************
****************************
[urko at lcpxdf gm5th2]$ more 015/015.struct
Title
CXY LATTICE,NONEQUIV.ATOMS: 836_Cmc21
MODE OF CALC=RELA unit=bohr
47.455577 10.425907 10.425907 90.000000 90.000000 90.000000
ATOM -1: X=0.50000000 Y=0.75000000 Z=0.99862000
MULT= 2 ISPLIT= 8
ATOM -1:X= 0.50000000 Y=0.25000000 Z=0.49862000
Sr NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 38.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -2: X=0.58594200 Y=0.75000000 Z=0.50037500
MULT= 4 ISPLIT= 8
ATOM -2:X= 0.41405800 Y=0.25000000 Z=0.00037500
ATOM -2:X= 0.41405800 Y=0.75000000 Z=0.50037500
ATOM -2:X= 0.58594200 Y=0.25000000 Z=0.00037500
Nb NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 41.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.70001300 Y=0.75000000 Z=0.99074500
MULT= 4 ISPLIT= 8
ATOM -3:X= 0.29998700 Y=0.25000000 Z=0.49074500
ATOM -3:X= 0.29998700 Y=0.75000000 Z=0.99074500
ATOM -3:X= 0.70001300 Y=0.25000000 Z=0.49074500
Bi NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.75000000 Z=0.50438000
MULT= 2 ISPLIT= 8
ATOM -4:X= 0.50000000 Y=0.25000000 Z=0.00438000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -5: X=0.66140700 Y=0.75000000 Z=0.50367500
MULT= 4 ISPLIT= 8
ATOM -5:X= 0.33859300 Y=0.25000000 Z=0.00367500
ATOM -5:X= 0.33859300 Y=0.75000000 Z=0.50367500
ATOM -5:X= 0.66140700 Y=0.25000000 Z=0.00367500
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.25000000 Y=0.00000000 Z=0.24452500
MULT= 4 ISPLIT= 8
ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.74452500
ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.24452500
ATOM -6:X= 0.25000000 Y=0.00000000 Z=0.74452500
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.57697100 Y=0.00103500 Z=0.25459000
MULT= 4 ISPLIT= 8
ATOM -7:X= 0.42302900 Y=0.99896500 Z=0.75459000
ATOM -7:X= 0.42302900 Y=0.00103500 Z=0.25459000
ATOM -7:X= 0.57697100 Y=0.99896500 Z=0.75459000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.57697100 Y=0.50103500 Z=0.75459000
MULT= 4 ISPLIT= 8
ATOM -8:X= 0.42302900 Y=0.49896500 Z=0.25459000
ATOM -8:X= 0.42302900 Y=0.50103500 Z=0.75459000
ATOM -8:X= 0.57697100 Y=0.49896500 Z=0.25459000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
5
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.50000000
6
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
7
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.50000000
8
****************************
****************************
[urko at lcpxdf gm5th2]$ more 030/030.struct
Title
CXY LATTICE,NONEQUIV.ATOMS: 836_Cmc21
MODE OF CALC=RELA unit=bohr
47.455577 10.425907 10.425907 90.000000 90.000000 90.000000
ATOM -1: X=0.50000000 Y=0.75000000 Z=0.99724000
MULT= 2 ISPLIT= 8
ATOM -1:X= 0.50000000 Y=0.25000000 Z=0.49724000
Sr NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 38.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -2: X=0.58594200 Y=0.75000000 Z=0.50075000
MULT= 4 ISPLIT= 8
ATOM -2:X= 0.41405800 Y=0.25000000 Z=0.00075000
ATOM -2:X= 0.41405800 Y=0.75000000 Z=0.50075000
ATOM -2:X= 0.58594200 Y=0.25000000 Z=0.00075000
Nb NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 41.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.70001300 Y=0.75000000 Z=0.98149000
MULT= 4 ISPLIT= 8
ATOM -3:X= 0.29998700 Y=0.25000000 Z=0.48149000
ATOM -3:X= 0.29998700 Y=0.75000000 Z=0.98149000
ATOM -3:X= 0.70001300 Y=0.25000000 Z=0.48149000
Bi NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.75000000 Z=0.50876000
MULT= 2 ISPLIT= 8
ATOM -4:X= 0.50000000 Y=0.25000000 Z=0.00876000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -5: X=0.66140700 Y=0.75000000 Z=0.50735000
MULT= 4 ISPLIT= 8
ATOM -5:X= 0.33859300 Y=0.25000000 Z=0.00735000
ATOM -5:X= 0.33859300 Y=0.75000000 Z=0.50735000
ATOM -5:X= 0.66140700 Y=0.25000000 Z=0.00735000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.25000000 Y=0.00000000 Z=0.23905000
MULT= 4 ISPLIT= 8
ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.73905000
ATOM -6:X= 0.75000000 Y=0.00000000 Z=0.23905000
ATOM -6:X= 0.25000000 Y=0.00000000 Z=0.73905000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.57697100 Y=0.00207000 Z=0.25918000
MULT= 4 ISPLIT= 8
ATOM -7:X= 0.42302900 Y=0.99793000 Z=0.75918000
ATOM -7:X= 0.42302900 Y=0.00207000 Z=0.25918000
ATOM -7:X= 0.57697100 Y=0.99793000 Z=0.75918000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.57697100 Y=0.50207000 Z=0.75918000
MULT= 4 ISPLIT= 8
ATOM -8:X= 0.42302900 Y=0.49793000 Z=0.25918000
ATOM -8:X= 0.42302900 Y=0.50207000 Z=0.75918000
ATOM -8:X= 0.57697100 Y=0.49793000 Z=0.25918000
O NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
5
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.50000000
6
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
7
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.50000000
8
*************************************
*************************************
[urko at lcpxdf gm5th2]$ more fphonons.job
#!/bin/csh -f
# Modify this script according to your needs:
# Uncomment one of the lines ...
# Change run_lapw to runsp_lapw or use different convergence
criterium
# Change save_lapw -d XXX
#cd DIR #do not uncomment or delete this line!
cp gm5th2.struct gm5th2_initial.struct #backup
foreach i (\
gm5th2_mode__0.00 \
gm5th2_mode__0.15 \
gm5th2_mode__0.30 \
gm5th2_mode__0.45 \
gm5th2_mode__0.60 \
gm5th2_mode__0.75 \
gm5th2_mode__0.90 \
gm5th2_mode__1.05 \
gm5th2_mode__1.20 \
gm5th2_mode__1.40 \
gm5th2_mode__1.60 \
)
cp $i.struct gm5th2.struct
# cp $i.clmsum gm5th2.clmsum
# x dstart
# run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
run_lapw -p -i 60 -ec 0.0001 -fc 0.1
set stat = $status
if ($stat) then
echo ERROR status in $i
exit 1
endif
save_lapw $i
# save_lapw -f -d XXX $i
end
cp gm5th2_initial.struct gm5th2.struct #restore
More information about the Wien
mailing list