[Wien] Mixer probelem
Gavin Abo
gabo13279 at gmail.com
Sun Dec 26 20:01:36 CET 2021
The c in the .struct attached corrected to 5.63516 but it still
completed in 7 cycles:
username at computername:~/test$ ls -l
total 4
-rw-r--r-- 1 username username 3782 Dec 26 11:48 test.struct
username at computername:~/test$ init -b
...
username at computername:~/test$ run
...
in cycle 7 ETEST: .0002284850000000 CTEST: .0042395
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 1 1 1
> stop
On 12/26/2021 11:16 AM, Gavin Abo wrote:
> Can you provide more information to try to reproduce the error?
>
> I'm using the patches at [1] with WIEN2k gfortran compiled [2] but I
> must have something different in my calculation setup because it
> completes successfully in cycle 7 on my system:
>
> username at computername:~/wiendata/test$ cat $WIENROOT/WIEN2k_VERSION
> WIEN2k_21.1 (Release 14/4/2021)
> username at computername:~/wiendata/test$ ls -l
> total 4
> -rw-r--r-- 1 username username 1687 Dec 26 10:54 test.struct
> username at computername:~/wiendata/test$ init -b
> ...
> username at computername:~/wiendata/test$ run
> STOP LAPW0 END
> STOP LAPW1 END
> STOP LAPW2 END
> STOP CORE END
> STOP MIXER END
> ec cc and fc_conv 0 1 1
> ...
> in cycle 7 ETEST: .0002432500000000 CTEST: .0113623
> STOP LAPW0 END
> STOP LAPW1 END
> STOP LAPW2 END
> STOP CORE END
> STOP MIXER END
> ec cc and fc_conv 1 1 1
>
> > stop
>
> [1] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
> [2]
> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Install_with_gfortran.pdf
>
> Best Regards,
>
> Gavin
> WIEN2k user
>
> On 12/26/2021 10:29 AM, Igor I Mazin wrote:
>> I cannot get my test run past MIXAR. I have done thousands of WIEN
>> calculations in my life, with all sort of complex structures, and cannot
>> get this one simple bcc test case.
>>
>> here is the head of my struct file:
>>
>> --------
>>
>> test
>>
>> B LATTICE,NONEQUIV.ATOMS: 1 229 Im-3m
>> RELA
>> 5.635160 5.635160 5.635160 90.000000 90.000000 90.000000
>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> MULT= 1 ISPLIT= 2
>> Fe1 NPT= 781 R0=.000050000 RMT= 2.33 Z: 26.
>> ...
>>
>> -----
>>
>> note that RMTs are not overlapping.
>>
>> I do ' init -s nn -b'
>> No changes; then just 'run'. Here is the output:
>> LAPW0 END
>> LAPW1 END
>> LAPW2 END
>> CORE END
>> Mixer - Error, No feasible Pratt step
>> > stop error
>>
>> If I change mixing to PRATT in case.inm (PRATT 0.0 YES // 0.20
>> //1.00 1.00//9999 8)
>> and clean_lapw to remove broyden files, I get
>>
>> LAPW0 END
>> LAPW1 END
>> LAPW2 END
>> CORE END
>> MIXER END
>> if: Expression Syntax.
>>
>> I can ran x mixer manually, x mixer
>> MIXER END
>> 0.022u 0.015s 0:00.03 100.0% 0+0k 0+192io 0pf+0w
>>
>> but then the charge densities are messed up, because LAPW1 bombs with
>> the "SELECT - Error" message.
>>
>> This behavior persists even if the mixing parameter is reduced to
>> essentially zero.
>>
>> If I replace this bcc lattice with fcc of the same density, there is no
>> error. If I run the same bcc lattice in the conventional two-atom cell,
>> the error disappears.
>>
>>
>> This is probably the weirdest behavior I ever saw in WIEN, and I've seen
>> a lot...
-------------- next part --------------
Test
B LATTICE,NONEQUIV.ATOMS: 1 229_Im-3m
MODE OF CALC=RELA unit=bohr
5.635160 5.635160 5.635160 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Fe NPT= 781 R0=0.00005000 RMT= 2.3300 Z: 26.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
2
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
3
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
4
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
5
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
6
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
8
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
9
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
10
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
11
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
12
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
13
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
14
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
15
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
16
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
17
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
18
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
19
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
20
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
21
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
22
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
23
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
24
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
25
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
26
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
27
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
28
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
29
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
30
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
31
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
32
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
33
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
34
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
35
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
36
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
37
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
38
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
39
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
40
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
41
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
42
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
43
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
44
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
45
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
46
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
47
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48
Precise positions
0.000000000000000 0.000000000000000 0.000000000000000
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