[Wien] Initso_lapw problem on a supercell
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Aug 30 09:33:12 CEST 2019
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: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------
-------------- next part --------------
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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