[Wien] error in hf+so calculaions
Gavin Abo
gsabo at crimson.ua.edu
Sun Apr 4 22:53:53 CEST 2021
I have encountered the "gmax in case.inhf larger than gmax in case.in2"
before. Though, in my case, it was for case.in2c in cycle 1 of the scf
that the error occurred instead of case.in2.
In my case, it happened during a sloppy NiO calculation because gmax was
12 in NiO.in2c but I had put gmax 13 in NiO.inhf. However, changing
gmax back to the default value of 6 resolved the error for me. You may
need provide your output of "cat case.in2" and "cat case.inhf".
In my case, I was using WIEN2k 19.2 with all the patches at:
https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2
I did not see a mention of what WIEN2k version and patches you are using
when getting the error.
Further details of that calculation are below:
username at computername:~/wiendata/NiO$ lsb_release -a
No LSB modules are available.
Distributor ID: Ubuntu
Description: Ubuntu 20.04.2 LTS
Release: 20.04
Codename: focal
username at computername:~/wiendata/NiO$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_19.2 (Release 21/4/2020)
username at computername:~/wiendata/NiO$ ls
NiO.struct
username at computername:~/wiendata/NiO$ echo "1:localhost" > .machines
username at computername:~/wiendata/NiO$ echo "1:localhost" >> .machines
username at computername:~/wiendata/NiO$ echo "granularity:1" >> .machines
username at computername:~/wiendata/NiO$ echo "extrafine:1" >> .machines
username at computername:~/wiendata/NiO$ init_lapw -b -numk 10
...
init_lapw finished ok
username at computername:~/wiendata/NiO$ run_lapw -p
...
in cycle 9 ETEST: .0002786500000000 CTEST: .0254859
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPW2 - FERMI; weights written
STOP LAPW2 END
STOP LAPW2 END
STOP SUMPARA END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 1 1 1
> stop
username at computername:~/wiendata/NiO$ save_lapw -d NiO_pbe
...
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*,
scf, struct and input files saved under NiO_pbe/NiO
username at computername:~/wiendata/NiO$ init_so
The file NiO.in2c has been generated automatically
---->Please select the direction of the moment ( h k l )
(For R-lattice in R coordinates)(default 0 0 1): 0 0 1
atom 1 is Ni1
atom 2 is Ni2
atom 3 is O
Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without
blanks)
for which you would NOT like to add SO interaction
(default none, just press "enter" ):
For large spin orbit effects it might be necessary to include many more
eigenstates from lapw1 by increasing EMAX in case.in1(c) - in case of
MPI-parallel calculations with ELPA nband has to be increased instead.
---->Please enter EMAX(default 5.0 Ryd): 5.0
The radial basis set for heavy atoms with p-semicore states is very
limited. One can improve this by adding RLOs. Note: you MUST NOT add
RLOs for atoms like oxygen,.... therefore the default is set to NONE
---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N
Check the generated NiO.inso file (RLOs,...)
Check the generated NiO.in1 file (Emax and nband (if ELPA is used)
at the bottom of the file)
In spinpolarized case SO may reduce symmetry.
The program symmetso detects the proper symmetry and creates new struct and
input files. (Note, equivalent atoms could become inequivalent in some
cases).
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)N
Spinorbit is now ready to run.
username at computername:~/wiendata/NiO$ run_lapw -p -so
...
in cycle 3 ETEST: 0 CTEST: 0
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPWSO END
STOP LAPWSO END
STOP LAPW2 - FERMI; weights written
STOP LAPW2 END
STOP LAPW2 END
STOP SUMPARA END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 1 1 1
> stop
username at computername:~/wiendata/NiO$ save_lapw -d NiO_pbe_SO
...
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*,
scf, struct and input files saved under NiO_pbe_SO/NiO
username at computername:~/wiendata/NiO$ init_hf
Insulator, EF-inconsistency corrected
:GAP (global) : 0.087445 Ry = 1.190 eV (accurate value if proper
k-mesh)
:GAP (this spin): 0.087445 Ry = 1.190 eV (accurate value if proper
k-mesh)
Bandranges (emin - emax) and occupancy:
:BAN00034: 34 0.406506 0.448791 1.00000000
:BAN00035: 35 0.436574 0.456834 1.00000000
:BAN00036: 36 0.436574 0.456834 1.00000000
:BAN00037: 37 0.436989 0.464579 1.00000000
:BAN00038: 38 0.436989 0.464579 1.00000000
:BAN00039: 39 0.456413 0.469845 1.00000000
:BAN00040: 40 0.456413 0.469845 1.00000000
:BAN00041: 41 0.457796 0.474248 1.00000000
:BAN00042: 42 0.457796 0.474248 1.00000000
:BAN00043: 43 0.458976 0.491243 1.00000000
:BAN00044: 44 0.458976 0.491243 1.00000000
:BAN00045: 45 0.578689 0.587593 0.00000000
:BAN00046: 46 0.578689 0.587593 0.00000000
:BAN00047: 47 0.586114 0.590045 0.00000000
:BAN00048: 48 0.586114 0.590045 0.00000000
:BAN00049: 49 0.690945 0.982596 0.00000000
Energy to separate low and high energystates: -0.04609
...
Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ?
n
...
How many k-points in the full BZ?
If you type 0 you can give 3 integers for nx,ny,nz
16
Do you want to shift? (0=no, 1=shift)
0
...
NiO.in0_grr and NiO.inhf and hf-kmesh prepared
Now do the hybrid calculation: run_lapw -hf ...
username at computername:~/wiendata/NiO$ run_lapw -p -hf -so
hup: Command not found.
STOP LAPW0 END
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPWSO END
STOP LAPWSO END
0.0u 0.0s 0:00.10 80.0% 0+0k 0+2336io 0pf+0w
STOP LAPW2 - FERMI; weights written
STOP LAPW2 - FERMI; weights written
STOP LAPW2 - FERMI; weights written
STOP LAPW2 END
STOP LAPW2 END
STOP SUMPARA END
STOP CORE END
STOP error: gmax in case.inhf larger than gmax in case.in2
STOP error: gmax in case.inhf larger than gmax in case.in2
[2] Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop
> stop error
username at computername:~/wiendata/NiO$ cat NiO.in2c
TOT (TOT,FOR,QTL,EFG,FERMI)
-12.0 44.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 2 0 4 0 4 3 6 0 6 3 6 6
0 0 2 0 4 0 4 3 6 0 6 3 6 6
0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
12.00 GMAX
NOFILE FILE/NOFILE write recprlist
username at computername:~/wiendata/NiO$ cat NiO.inhf
0.25 alpha
T screened (T) or unscreened (F)
0.165 lambda
45 nband
13 gmax
3 lmaxe
3 lmaxv
1d-3 tolu
username at computername:~/wiendata/NiO$ cat NiO.inhf
0.25 alpha
T screened (T) or unscreened (F)
0.165 lambda
45 nband
6 gmax
3 lmaxe
3 lmaxv
1d-3 tolu
username at computername:~/wiendata/NiO$ run_lapw -p -hf -so
hup: Command not found.
STOP LAPW0 END
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPW2 - FERMI; weights written
STOP LAPW2 END
STOP LAPW2 END
STOP SUMPARA END
STOP CORE END
STOP HF END
STOP HF END
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop
STOP SUMHFPARA END
STOP LAPWSO END
STOP LAPWSO END
0.0u 0.0s 0:00.08 100.0% 0+0k 0+2336io 0pf+0w
STOP LAPW2 - FERMI; weights written
STOP LAPW2 END
STOP LAPW2 END
STOP SUMPARA END
STOP LAPW2 - FERMI; weights written
STOP LAPW2 END
STOP LAPW2 END
STOP SUMPARA END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 0 1 1
in cycle 2 ETEST: 0 CTEST: 0
hup: Command not found.
STOP LAPW0 END
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPW2 - FERMI; weights written
STOP LAPW2 END
STOP LAPW2 END
STOP SUMPARA END
STOP HF END
STOP HF END
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop
STOP SUMHFPARA END
STOP LAPWSO END
STOP LAPWSO END
0.0u 0.0s 0:00.10 80.0% 0+0k 0+2336io 0pf+0w
STOP LAPW2 - FERMI; weights written
STOP LAPW2 END
STOP LAPW2 END
STOP SUMPARA END
STOP LAPW2 - FERMI; weights written
STOP LAPW2 END
STOP LAPW2 END
STOP SUMPARA END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 0 1 1
in cycle 3 ETEST: 0 CTEST: 0
...
On 4/4/2021 8:42 AM, Tarek Hammad wrote:
> Dear wien2k team and users
>
> I successfully ran pbe calculatins
>
> then, I initiate so and I ran so
>
> later I initiate hf and
>
> I ran hf+so calculations this returns:
>
> " STOP error: gmax in case.inhf larger than gmax in case.in2
> [1] Done ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop"
>
> I have tried to modify the value of gmax in both inhf and in2 files
> and again "run_lapw -hf -so -p"
>
> but no way. Even, I initiate hf once again after removing the last
> inhf file but no way !!!
>
> Would you help me please.
>
> Thanks a lot for your help.
>
> Tarek Hammad.
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NiO
R LATTICE,NONEQUIV.ATOMS: 3
MODE OF CALC=RELA unit=bohr
5.605236 5.605236 27.459934 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Ni1 NPT= 781 R0=0.00005000 RMT= 2.0800 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 4
Ni2 NPT= 781 R0=0.00005000 RMT= 2.0800 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 2 ISPLIT= 4
-3: X=0.75000000 Y=0.75000000 Z=0.75000000
O NPT= 781 R0=0.00010000 RMT= 1.7900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 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 0-1 0.00000000
0-1 0 0.00000000
2
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
4
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
5
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
6
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
7
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
8
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
9
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
10
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
11
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
12
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