[Wien] Gd2O3 Hubbard U
Gavin Abo
gabo13279 at gmail.com
Sat Mar 1 05:24:19 CET 2025
Maybe you can find what is different, because I see it complete after 16
cycles with the below terminal entries:
username at computername:~/wiendata/Gd2O3$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_24.1 (Release 1/8/2024)
username at computername:~/wiendata/Gd2O3$ ls -l
total 8
-rw-rw-r-- 1 username username 7081 Feb 28 19:54 Gd2O3.struct
username at computername:~/wiendata/Gd2O3$ init_lapw -b -sp
...
init_lapw finished ok
username at computername:~/wiendata/Gd2O3$ init_orb -orb
You have the following atoms:
1 : Gd
2 : Gd
3 : O
Enter the name, l, U(Ry) and J of the Atoms (eg. Fe 2 0.3 0.0; exit with
RETURN):Gd 3 0.338 0
Enter the name, l, U(Ry) and J of the Atoms (eg. Fe 2 0.3 0.0; exit with
RETURN):
Edit the Gd2O3.indm file... <= Closed without editing
Gd2O3.indm created.
Set the LDAU/OP correction.
Edit the Gd2O3.inorb file... <= Closed without editing
Gd2O3.inorb created.
...
username at computername:~/wiendata/Gd2O3$ cat .machines
1:localhost
1:localhost
granularity:1
extrafine:1
username at computername:~/wiendata/Gd2O3$ runsp -orb -p
LAPW0 END
LAPW1 END
[2] - Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
[1] Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
[2] - Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
[1] Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW2 - FERMI; weights written
LAPW2 END
LAPW2 END
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
SUMPARA END
LAPW2 - FERMI; weights written
LAPW2 END
LAPW2 END
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
SUMPARA END
CORE END
CORE END
MIXER END
ec cc fc and str_conv 0 1 1 1
...
in cycle 16 ETEST: .0001198700000000 CTEST: .0018012 STRTEST 0
LAPW0 END
ORB END
ORB END
LAPW1 END
[2] - Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
[1] Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
[2] - Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 END
[1] Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW2 - FERMI; weights written
LAPW2 END
LAPW2 END
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
SUMPARA END
LAPW2 - FERMI; weights written
LAPW2 END
LAPW2 END
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >> .time2_$loop
SUMPARA END
CORE END
CORE END
MIXER END
ec cc fc and str_conv 1 1 1 1
> stop
Note: I have angle.patch, atom_read.patch, charge.patch, SearchZ.patch,
and x_lapw.patch applied [1].
[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1
On 2/28/2025 11:19 AM, delamora wrote:
> Thank you Prof Blaha,
> I tried to do it right, but it always stops after lapw0 in the second
> iteration
> This is a compilation of what I did;
> --------------------------
> **Gd2O3 struct;
> A=B=C=10.809A
> space group IA-3 206
> Atom positions
> Gd; 0 0 0
> 0.28243 0 0.25
> O; 0.0982 0.329 0.1255
>
> **after initiating I did init_orb -orb
> with
> Gd 3 0.338 0
>
> **Error after running
> more uporb.error
> Error in Vorb
>
> **log
> > (init_lapw) options: -b -sp
> vie feb 28 10:15:45 CST 2025> (x) nn
> vie feb 28 10:15:45 CST 2025> (x) sgroup
> vie feb 28 10:15:46 CST 2025> (x) symmetry
> vie feb 28 10:15:46 CST 2025> (x) lstart -d
> vie feb 28 10:15:46 CST 2025> (x) kgen -d
> vie feb 28 10:15:46 CST 2025> (x) dstart -p
> vie feb 28 10:15:47 CST 2025> (x) dstart -up -p
> vie feb 28 10:15:49 CST 2025> (x) dstart -dn -p
> > (runsp) options: -orb -p -NI
> vie feb 28 10:17:29 CST 2025> (x) lapw0 -p
> vie feb 28 10:17:37 CST 2025> (x) lapw1 -up -p -orb
> vie feb 28 10:23:37 CST 2025> (x) lapw1 -dn -p -orb
> vie feb 28 10:29:34 CST 2025> (x) lapw2 -up -p -orb
> vie feb 28 10:30:24 CST 2025> (x) sumpara -up -d
> vie feb 28 10:30:25 CST 2025> (x) lapw2 -dn -p -orb
> vie feb 28 10:30:57 CST 2025> (x) sumpara -dn -d
> vie feb 28 10:30:57 CST 2025> (x) lcore -up
> vie feb 28 10:30:57 CST 2025> (x) lcore -dn
> vie feb 28 10:30:57 CST 2025> (x) mixer -orb
> vie feb 28 10:30:57 CST 2025> (x) lapw0 -p
> vie feb 28 10:31:05 CST 2025> (x) orb -up -p
>
> **tail nohup.out
> SUMPARA END
> CORE END
> CORE END
> MIXER END
> in cycle 2 ETEST: 0 CTEST: 0
> LAPW0 END
> grep: No existe correspondencia.
>
> > stop error
> ------------------------------------------------------------------------
> Some input error, but we do not know which one ....
>
> Check case.inorb and case.indm(c).
>
> Did you run it first with a different indm/inorb ? Then you might have
> an invalid case.dmatup/dn .....
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20250228/02647eff/attachment.htm>
-------------- next part --------------
Gd2O3
B LATTICE,NONEQUIV.ATOMS: 3 206_Ia-3
MODE OF CALC=RELA unit=ang
20.426058 20.426058 20.426058 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 4
-1: X=0.00000000 Y=0.50000000 Z=0.00000000
-1: X=0.00000000 Y=0.00000000 Z=0.50000000
-1: X=0.00000000 Y=0.50000000 Z=0.50000000
Gd NPT= 781 R0=0.00001000 RMT= 2.1400 Z: 64.000
LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503
-0.7071068 0.4082483 0.5773503
0.0000000-0.8164966 0.5773503
ATOM -2: X=0.28243000 Y=0.00000000 Z=0.25000000
MULT=12 ISPLIT= 8
-2: X=0.71757000 Y=0.00000000 Z=0.75000000
-2: X=0.71757000 Y=0.50000000 Z=0.25000000
-2: X=0.28243000 Y=0.50000000 Z=0.75000000
-2: X=0.25000000 Y=0.28243000 Z=0.00000000
-2: X=0.75000000 Y=0.71757000 Z=0.00000000
-2: X=0.75000000 Y=0.21757000 Z=0.00000000
-2: X=0.25000000 Y=0.78243000 Z=0.00000000
-2: X=0.00000000 Y=0.25000000 Z=0.28243000
-2: X=0.00000000 Y=0.75000000 Z=0.71757000
-2: X=0.00000000 Y=0.75000000 Z=0.21757000
-2: X=0.00000000 Y=0.25000000 Z=0.78243000
Gd NPT= 781 R0=0.00001000 RMT= 2.1400 Z: 64.000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -3: X=0.09820000 Y=0.32900000 Z=0.12550000
MULT=24 ISPLIT= 8
-3: X=0.90180000 Y=0.67100000 Z=0.87450000
-3: X=0.90180000 Y=0.17100000 Z=0.12550000
-3: X=0.09820000 Y=0.82900000 Z=0.87450000
-3: X=0.09820000 Y=0.67100000 Z=0.37450000
-3: X=0.90180000 Y=0.32900000 Z=0.62550000
-3: X=0.12550000 Y=0.09820000 Z=0.32900000
-3: X=0.87450000 Y=0.90180000 Z=0.67100000
-3: X=0.90180000 Y=0.82900000 Z=0.37450000
-3: X=0.09820000 Y=0.17100000 Z=0.62550000
-3: X=0.87450000 Y=0.40180000 Z=0.32900000
-3: X=0.12550000 Y=0.59820000 Z=0.67100000
-3: X=0.12550000 Y=0.90180000 Z=0.17100000
-3: X=0.87450000 Y=0.09820000 Z=0.82900000
-3: X=0.87450000 Y=0.59820000 Z=0.17100000
-3: X=0.12550000 Y=0.40180000 Z=0.82900000
-3: X=0.32900000 Y=0.12550000 Z=0.09820000
-3: X=0.67100000 Y=0.87450000 Z=0.90180000
-3: X=0.67100000 Y=0.37450000 Z=0.09820000
-3: X=0.32900000 Y=0.62550000 Z=0.90180000
-3: X=0.32900000 Y=0.87450000 Z=0.40180000
-3: X=0.67100000 Y=0.12550000 Z=0.59820000
-3: X=0.67100000 Y=0.62550000 Z=0.40180000
-3: X=0.32900000 Y=0.37450000 Z=0.59820000
O NPT= 781 R0=0.00010000 RMT= 1.7500 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
2
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 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
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 0.50000000
7
1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.00000000
8
0-1 0 0.00000000
0 0-1 0.50000000
1 0 0 0.00000000
9
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.50000000
10
0 0-1 0.50000000
1 0 0 0.00000000
0-1 0 0.00000000
11
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.50000000
12
1 0 0 0.50000000
0-1 0 0.00000000
0 0 1 0.00000000
13
-1 0 0 0.50000000
0 1 0 0.00000000
0 0-1 0.00000000
14
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.50000000
15
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.50000000
16
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.50000000
17
0 1 0 0.50000000
0 0-1 0.00000000
1 0 0 0.00000000
18
-1 0 0 0.00000000
0-1 0 0.50000000
0 0 1 0.00000000
19
0 0-1 0.00000000
-1 0 0 0.50000000
0 1 0 0.00000000
20
0-1 0 0.50000000
0 0 1 0.00000000
-1 0 0 0.00000000
21
0 0 1 0.00000000
1 0 0 0.50000000
0-1 0 0.00000000
22
0 0 1 0.50000000
-1 0 0 0.00000000
0 1 0 0.00000000
23
0 1 0 0.00000000
0 0 1 0.50000000
-1 0 0 0.00000000
24
Precise positions
0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.500000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.500000000000000
0.000000000000000 0.500000000000000 0.500000000000000
0.282430000000000 0.000000000000000 0.250000000000000
0.717570000000000 0.000000000000000 0.750000000000000
0.717570000000000 0.500000000000000 0.250000000000000
0.282430000000000 0.500000000000000 0.750000000000000
0.250000000000000 0.282430000000000 0.000000000000000
0.750000000000000 0.717570000000000 0.000000000000000
0.750000000000000 0.217570000000000 0.000000000000000
0.250000000000000 0.782430000000000 0.000000000000000
0.000000000000000 0.250000000000000 0.282430000000000
0.000000000000000 0.750000000000000 0.717570000000000
0.000000000000000 0.750000000000000 0.217570000000000
0.000000000000000 0.250000000000000 0.782430000000000
0.098200000000000 0.329000000000000 0.125500000000000
0.901800000000000 0.671000000000000 0.874500000000000
0.901800000000000 0.171000000000000 0.125500000000000
0.098200000000000 0.829000000000000 0.874500000000000
0.098200000000000 0.671000000000000 0.374500000000000
0.901800000000000 0.329000000000000 0.625500000000000
0.125500000000000 0.098200000000000 0.329000000000000
0.874500000000000 0.901800000000000 0.671000000000000
0.901800000000000 0.829000000000000 0.374500000000000
0.098200000000000 0.171000000000000 0.625500000000000
0.874500000000000 0.401800000000000 0.329000000000000
0.125500000000000 0.598200000000000 0.671000000000000
0.125500000000000 0.901800000000000 0.171000000000000
0.874500000000000 0.098200000000000 0.829000000000000
0.874500000000000 0.598200000000000 0.171000000000000
0.125500000000000 0.401800000000000 0.829000000000000
0.329000000000000 0.125500000000000 0.098200000000000
0.671000000000000 0.874500000000000 0.901800000000000
0.671000000000000 0.374500000000000 0.098200000000000
0.329000000000000 0.625500000000000 0.901800000000000
0.329000000000000 0.874500000000000 0.401800000000000
0.671000000000000 0.125500000000000 0.598200000000000
0.671000000000000 0.625500000000000 0.401800000000000
0.329000000000000 0.374500000000000 0.598200000000000
More information about the Wien
mailing list