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@computername:~/wiendata/test$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_21.1 (Release 14/4/2021)
username@computername:~/wiendata/test$ ls -l
total 4
-rw-r--r-- 1 username username 1687 Dec 26 10:54 test.struct
username@computername:~/wiendata/test$ init -b
...
username@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...
Test
B LATTICE,NONEQUIV.ATOMS: 1 229_Im-3m
MODE OF CALC=RELA unit=bohr
5.635160 5.635160 5.500000 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
16 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
0-1 0 0.00000000
0 0-1 0.00000000
3
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 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
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
9
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
10
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
11
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 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 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
15
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
16
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