<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>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.</p>
<p>In my case, it happened during a sloppy NiO calculation because
gmax was <font color="#008000">12</font> in NiO.in2c but I had
put gmax <font color="#ff0000">13</font> 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".<br>
</p>
<p>In my case, I was using WIEN2k 19.2 with all the patches at:
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2</a></p>
<p>I did not see a mention of what WIEN2k version and patches you
are using when getting the error.<br>
</p>
<p>Further details of that calculation are below:<br>
</p>
<p>username@computername:~/wiendata/NiO$ lsb_release -a<br>
No LSB modules are available.<br>
Distributor ID: Ubuntu<br>
Description: Ubuntu 20.04.2 LTS<br>
Release: 20.04<br>
Codename: focal<br>
username@computername:~/wiendata/NiO$ cat $WIENROOT/WIEN2k_VERSION<br>
WIEN2k_19.2 (Release 21/4/2020)<br>
username@computername:~/wiendata/NiO$ ls<br>
NiO.struct<br>
username@computername:~/wiendata/NiO$ echo "1:localhost" >
.machines<br>
username@computername:~/wiendata/NiO$ echo "1:localhost" >>
.machines<br>
username@computername:~/wiendata/NiO$ echo "granularity:1"
>> .machines<br>
username@computername:~/wiendata/NiO$ echo "extrafine:1" >>
.machines<br>
username@computername:~/wiendata/NiO$ init_lapw -b -numk 10<br>
...<br>
init_lapw finished ok <br>
username@computername:~/wiendata/NiO$ run_lapw -p<br>
...<br>
in cycle 9 ETEST: .0002786500000000 CTEST: .0254859<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW1 END<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
username@computername:~/wiendata/NiO$ save_lapw -d NiO_pbe<br>
...<br>
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*,
vns*, scf, struct and input files saved under NiO_pbe/NiO<br>
<br>
username@computername:~/wiendata/NiO$ init_so<br>
The file NiO.in2c has been generated automatically<br>
<br>
---->Please select the direction of the moment ( h k l ) <br>
(For R-lattice in R coordinates)(default 0 0 1): 0
0 1<br>
atom 1 is Ni1<br>
atom 2 is Ni2<br>
atom 3 is O<br>
<br>
Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12)
(without blanks) <br>
for which you would NOT like to add SO interaction<br>
(default none, just press "enter" ): <br>
<br>
For large spin orbit effects it might be necessary to include many
more <br>
eigenstates from lapw1 by increasing EMAX in case.in1(c) - in case
of <br>
MPI-parallel calculations with ELPA nband has to be increased
instead.<br>
<br>
---->Please enter EMAX(default 5.0 Ryd): 5.0<br>
<br>
The radial basis set for heavy atoms with p-semicore states is
very<br>
limited. One can improve this by adding RLOs. Note: you MUST NOT
add<br>
RLOs for atoms like oxygen,.... therefore the default is set to
NONE<br>
---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N<br>
Check the generated NiO.inso file (RLOs,...)<br>
Check the generated NiO.in1 file (Emax and nband (if ELPA is
used)<br>
at the bottom of the file)<br>
<br>
In spinpolarized case SO may reduce symmetry. <br>
<br>
The program symmetso detects the proper symmetry and creates new
struct and<br>
input files. (Note, equivalent atoms could become inequivalent in
some cases). <br>
<br>
Do you have a spinpolarized case (and want to run symmetso) ?
(y/N)N<br>
<br>
Spinorbit is now ready to run.<br>
username@computername:~/wiendata/NiO$ run_lapw -p -so<br>
...<br>
in cycle 3 ETEST: 0 CTEST: 0<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW1 END<br>
STOP LAPWSO END<br>
STOP LAPWSO END<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
> stop<br>
username@computername:~/wiendata/NiO$ save_lapw -d NiO_pbe_SO<br>
...<br>
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*,
vns*, scf, struct and input files saved under NiO_pbe_SO/NiO<br>
<br>
username@computername:~/wiendata/NiO$ init_hf<br>
Insulator, EF-inconsistency corrected<br>
:GAP (global) : 0.087445 Ry = 1.190 eV (accurate value if
proper k-mesh)<br>
:GAP (this spin): 0.087445 Ry = 1.190 eV (accurate value if
proper k-mesh)<br>
Bandranges (emin - emax) and occupancy:<br>
:BAN00034: 34 0.406506 0.448791 1.00000000<br>
:BAN00035: 35 0.436574 0.456834 1.00000000<br>
:BAN00036: 36 0.436574 0.456834 1.00000000<br>
:BAN00037: 37 0.436989 0.464579 1.00000000<br>
:BAN00038: 38 0.436989 0.464579 1.00000000<br>
:BAN00039: 39 0.456413 0.469845 1.00000000<br>
:BAN00040: 40 0.456413 0.469845 1.00000000<br>
:BAN00041: 41 0.457796 0.474248 1.00000000<br>
:BAN00042: 42 0.457796 0.474248 1.00000000<br>
:BAN00043: 43 0.458976 0.491243 1.00000000<br>
:BAN00044: 44 0.458976 0.491243 1.00000000<br>
:BAN00045: 45 0.578689 0.587593 0.00000000<br>
:BAN00046: 46 0.578689 0.587593 0.00000000<br>
:BAN00047: 47 0.586114 0.590045 0.00000000<br>
:BAN00048: 48 0.586114 0.590045 0.00000000<br>
:BAN00049: 49 0.690945 0.982596 0.00000000<br>
Energy to separate low and high energystates: -0.04609<br>
...<br>
Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n)
? <br>
n<br>
...<br>
How many k-points in the full BZ?<br>
If you type 0 you can give 3 integers for nx,ny,nz<br>
16<br>
Do you want to shift? (0=no, 1=shift)<br>
0<br>
...<br>
NiO.in0_grr and NiO.inhf and hf-kmesh prepared<br>
Now do the hybrid calculation: run_lapw -hf ... <br>
username@computername:~/wiendata/NiO$ run_lapw -p -hf -so<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW1 END<br>
STOP LAPWSO END<br>
STOP LAPWSO END<br>
0.0u 0.0s 0:00.10 80.0% 0+0k 0+2336io 0pf+0w<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP CORE END<br>
<font color="#ff0000">STOP error: gmax in case.inhf larger than
gmax in case.in2<br>
STOP error: gmax in case.inhf larger than gmax in case.in2</font><br>
[2] Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>
.timehf_$loop<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>
.timehf_$loop<br>
<br>
> stop error<br>
username@computername:~/wiendata/NiO$ cat NiO.in2c<br>
TOT (TOT,FOR,QTL,EFG,FERMI)<br>
-12.0 44.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0,
iqtlsave<br>
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<br>
0 0 2 0 4 0 4 3 6 0 6 3 6 6<br>
0 0 2 0 4 0 4 3 6 0 6 3 6 6<br>
0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6<br>
<font color="#008000"> 12.00 GMAX</font><br>
NOFILE FILE/NOFILE write recprlist<br>
username@computername:~/wiendata/NiO$ cat NiO.inhf<br>
0.25 alpha<br>
T screened (T) or unscreened (F)<br>
0.165 lambda<br>
45 nband<br>
<font color="#ff0000">13 gmax</font><br>
3 lmaxe<br>
3 lmaxv<br>
1d-3 tolu<br>
username@computername:~/wiendata/NiO$ cat NiO.inhf<br>
0.25 alpha<br>
T screened (T) or unscreened (F)<br>
0.165 lambda<br>
45 nband<br>
<font color="#0000ff">6 gmax</font><br>
3 lmaxe<br>
3 lmaxv<br>
1d-3 tolu<br>
username@computername:~/wiendata/NiO$ run_lapw -p -hf -so<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW1 END<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP CORE END<br>
STOP HF END<br>
STOP HF END<br>
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>
.timehf_$loop<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>
.timehf_$loop<br>
STOP SUMHFPARA END<br>
STOP LAPWSO END<br>
STOP LAPWSO END<br>
0.0u 0.0s 0:00.08 100.0% 0+0k 0+2336io 0pf+0w<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 0 1 1<br>
in cycle 2 ETEST: 0 CTEST: 0<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW1 END<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP HF END<br>
STOP HF END<br>
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>
.timehf_$loop<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>
.timehf_$loop<br>
STOP SUMHFPARA END<br>
STOP LAPWSO END<br>
STOP LAPWSO END<br>
0.0u 0.0s 0:00.10 80.0% 0+0k 0+2336io 0pf+0w<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP LAPW2 - FERMI; weights written<br>
STOP LAPW2 END<br>
STOP LAPW2 END<br>
STOP SUMPARA END<br>
STOP CORE END<br>
STOP MIXER END<br>
ec cc and fc_conv 0 1 1<br>
in cycle 3 ETEST: 0 CTEST: 0<br>
...<br>
</p>
<div class="moz-cite-prefix">On 4/4/2021 8:42 AM, Tarek Hammad
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:AM5PR10MB18090267B6F590008BBFFB07F5789@AM5PR10MB1809.EURPRD10.PROD.OUTLOOK.COM">Dear
wien2k team and users
<br>
<br>
I successfully ran pbe calculatins
<br>
<br>
then, I initiate so and I ran so
<br>
<br>
later I initiate hf and
<br>
<br>
I ran hf+so calculations this returns:
<br>
<br>
" STOP error: gmax in case.inhf larger than gmax in case.in2
<br>
[1] Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>
.timehf_$loop"
<br>
<br>
I have tried to modify the value of gmax in both inhf and in2
files and again "run_lapw -hf -so -p"
<br>
<br>
but no way. Even, I initiate hf once again after removing the last
inhf file but no way !!!
<br>
<br>
Would you help me please.
<br>
<br>
Thanks a lot for your help.
<br>
<br>
Tarek Hammad.
<br>
</blockquote>
</body>
</html>