Exactly !
symmetso complains about negative positions in rstruct. You should not
ignore such a message.
The problem is due to rounding errors in your struct file. The 1/3 (2/3,
1/6,...) are not correct in your struct file:
ATOM -5: X=0.33333333 Y=0.33333334 Z=0.00000000
^
After fixing these errors, it runs fine. Modified struct is attached.
PS: Also case1-1.struct has a similar rounding problem, but because of
different a,b,c values it runs through.
PPS: This supercell is certainly NOT a good model for a "disordered" 25%
doping. You have to use at least a 2x2x2 cell (and put 2 impurities
randomly), better would be to use even larger cells and sqr-structures
(special quasi-random structures).
On 8/30/19 7:29 AM, Gavin Abo wrote:
Before that happens with case2.struct, did you see a negative position
in rstruc error during symmetso?
Not sure if it helps or not, but does the error still happen when gamma
in case2.struct is fudged a little to 120.1 [1]?
[1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016671.html
On 8/29/2019 2:55 PM, Huseyin Ucar wrote:
Dear WIEN2k Developers,
I am using WIEN2k 18.1 to run a SO calculation and get the MAE and
magnetic moments of impurity doped 1*2*2 supercells of (LaxCe1-x)Co5.
In one calculation, I have 25% Ce in LaCo5 doped at the (0,0,0.5)
site. This struct file named as case1.struct initializes just fine
after the initso_lapw magnetized along the 100 direction i.e.
spin-orbit ready to run.
However, in the other calculation, I have 25% La doped at the same
site (0,0,0.5) in CeCo5. This struct file is case2.struct and it gives
the error below when I want to run the kgen after initso_lapw. Clearly
there is an issue with the case2.struct file but I cannot figure out
what. After all, it is very similar to case1.struct. What happens is
when I do say “yes” to “do you want to use the new structure in your
calculations” it obliterates the case2.struct file so there is nothing
to read as you see below. One thing I was able to notice was that the
atom at the (0, 0.5,0.5) site in case2.struct is not coordinated fully
as it does in case1.struct file.
As for the lattice parameters, I am basically approximating based on
the lattice parameters of LaCo5 and CeCo5 depending on their percentage.
I am also attaching the case1.in1 and case2.in1 files which are the
same in both, and below are some more details that could help:
XC : LSDA
k=512
RKmax=9
Gmax=14
Error message:
---->Please enter Number of k-points in full BZ (default: 512):
forrtl: severe (24): end-of-file during read, unit 20, file
/home/faculty/hucar/WIEN2k/37-LaCeCo5_opt_ctoa_75p_Ce/37-LaCeCo5_opt_ctoa_75p_Ce100/37-LaCeCo5_opt_ctoa_75p_Ce100.struct
Image PC Routine Line Source
kgen 0000000000458D5B Unknown Unknown Unknown
kgen 000000000041E9B2 Unknown Unknown Unknown
kgen 0000000000404379 MAIN__ 169 main.f
kgen 0000000000403F22 Unknown Unknown Unknown
libc-2.17.so 00002B1629338495 __libc_start_main Unknown Unknown
kgen 0000000000403E29 Unknown Unknown Unknown
>>>
Stop error
Any help is appreciated.
Best,
Huseyin
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
37-LaCeCo5_opt_ctoa_75p_Ce
P LATTICE,NONEQUIV.ATOMS: 12
MODE OF CALC=RELA unit=ang
9.384856 18.769712 15.132819 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ce1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 58.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ce2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 58.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
La3 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 57.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ce4 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 58.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.33333333 Y=0.33333334 Z=0.00000000
MULT= 2 ISPLIT= 8
-5: X=0.66666667 Y=0.66666666 Z=0.00000000
Co5 NPT= 781 R0=0.00005000 RMT= 2.2700 Z: 27.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.66666667 Y=0.16666666 Z=0.00000000
MULT= 2 ISPLIT= 8
-6: X=0.33333333 Y=0.83333334 Z=0.00000000
Co6 NPT= 781 R0=0.00005000 RMT= 2.2700 Z: 27.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.33333333 Y=0.33333334 Z=0.50000000
MULT= 2 ISPLIT= 8
-7: X=0.66666667 Y=0.66666666 Z=0.50000000
Co7 NPT= 781 R0=0.00005000 RMT= 2.2700 Z: 27.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.66666667 Y=0.16666666 Z=0.50000000
MULT= 2 ISPLIT= 8
-8: X=0.33333333 Y=0.83333334 Z=0.50000000
Co8 NPT= 781 R0=0.00005000 RMT= 2.2700 Z: 27.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.50000000 Y=0.00000000 Z=0.25000000
MULT= 2 ISPLIT= 8
-9: X=0.50000000 Y=0.00000000 Z=0.75000000
Co9 NPT= 781 R0=0.00005000 RMT= 2.2700 Z: 27.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.50000000 Y=0.25000000 Z=0.25000000
MULT= 4 ISPLIT= 8
-10: X=0.50000000 Y=0.75000000 Z=0.25000000
-10: X=0.50000000 Y=0.25000000 Z=0.75000000
-10: X=0.50000000 Y=0.75000000 Z=0.75000000
Co10 NPT= 781 R0=0.00005000 RMT= 2.2700 Z: 27.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.00000000 Y=0.25000000 Z=0.25000000
MULT= 4 ISPLIT= 8
-11: X=0.00000000 Y=0.75000000 Z=0.25000000
-11: X=0.00000000 Y=0.25000000 Z=0.75000000
-11: X=0.00000000 Y=0.75000000 Z=0.75000000
Co11 NPT= 781 R0=0.00005000 RMT= 2.2700 Z: 27.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.50000000 Y=0.50000000 Z=0.25000000
MULT= 2 ISPLIT= 8
-12: X=0.50000000 Y=0.50000000 Z=0.75000000
Co12 NPT= 781 R0=0.00005000 RMT= 2.2700 Z: 27.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 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
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