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<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:Â Â Â Ubuntu<br>
Description:Â Â Â Ubuntu 20.04.2 LTS<br>
Release:Â Â Â 20.04<br>
Codename:Â Â Â 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 9Â Â Â ETEST: .0002786500000000Â Â CTEST: .0254859<br>
hup: Command not found.<br>
STOPÂ LAPW0 END<br>
STOPÂ LAPW1 END<br>
STOPÂ LAPW1 END<br>
STOP LAPW2 - FERMI; weights written<br>
STOPÂ LAPW2 END<br>
STOPÂ LAPW2 END<br>
STOPÂ SUMPARA END<br>
STOPÂ COREÂ END<br>
STOPÂ MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
>Â Â 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 3Â Â Â ETEST: 0Â Â CTEST: 0<br>
hup: Command not found.<br>
STOPÂ LAPW0 END<br>
STOPÂ LAPW1 END<br>
STOPÂ LAPW1 END<br>
STOP LAPWSO END<br>
STOP LAPWSO END<br>
STOP LAPW2 - FERMI; weights written<br>
STOPÂ LAPW2 END<br>
STOPÂ LAPW2 END<br>
STOPÂ SUMPARA END<br>
STOPÂ COREÂ END<br>
STOPÂ MIXER END<br>
ec cc and fc_conv 1 1 1<br>
<br>
>Â Â 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)Â Â :Â 0.087445 Ry =Â Â Â Â 1.190 eV (accurate value if
proper k-mesh)<br>
:GAP (this spin):Â 0.087445 Ry =Â Â Â Â 1.190 eV (accurate value if
proper k-mesh)<br>
        Bandranges (emin - emax) and occupancy:<br>
:BAN00034:Â 34Â Â Â 0.406506Â Â Â 0.448791Â 1.00000000<br>
:BAN00035:Â 35Â Â Â 0.436574Â Â Â 0.456834Â 1.00000000<br>
:BAN00036:Â 36Â Â Â 0.436574Â Â Â 0.456834Â 1.00000000<br>
:BAN00037:Â 37Â Â Â 0.436989Â Â Â 0.464579Â 1.00000000<br>
:BAN00038:Â 38Â Â Â 0.436989Â Â Â 0.464579Â 1.00000000<br>
:BAN00039:Â 39Â Â Â 0.456413Â Â Â 0.469845Â 1.00000000<br>
:BAN00040:Â 40Â Â Â 0.456413Â Â Â 0.469845Â 1.00000000<br>
:BAN00041:Â 41Â Â Â 0.457796Â Â Â 0.474248Â 1.00000000<br>
:BAN00042:Â 42Â Â Â 0.457796Â Â Â 0.474248Â 1.00000000<br>
:BAN00043:Â 43Â Â Â 0.458976Â Â Â 0.491243Â 1.00000000<br>
:BAN00044:Â 44Â Â Â 0.458976Â Â Â 0.491243Â 1.00000000<br>
:BAN00045:Â 45Â Â Â 0.578689Â Â Â 0.587593Â 0.00000000<br>
:BAN00046:Â 46Â Â Â 0.578689Â Â Â 0.587593Â 0.00000000<br>
:BAN00047:Â 47Â Â Â 0.586114Â Â Â 0.590045Â 0.00000000<br>
:BAN00048:Â 48Â Â Â 0.586114Â Â Â 0.590045Â 0.00000000<br>
:BAN00049:Â 49Â Â Â 0.690945Â Â Â 0.982596Â 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>
STOPÂ LAPW0 END<br>
STOPÂ LAPW0 END<br>
STOPÂ LAPW1 END<br>
STOPÂ 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>
STOPÂ LAPW2 END<br>
STOPÂ LAPW2 END<br>
STOPÂ SUMPARA END<br>
STOPÂ COREÂ 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_$loop<br>
<br>
>Â Â stop error<br>
username@computername:~/wiendata/NiO$ cat NiO.in2c<br>
TOTÂ Â Â Â Â Â Â Â Â Â Â Â (TOT,FOR,QTL,EFG,FERMI)<br>
  -12.0   44.0  0.50 0.05 1  EMIN, NE, ESEPERMIN, ESEPER0,
iqtlsave<br>
TETRAÂ Â Â 0.000Â Â Â Â Â (GAUSS,ROOT,TEMP,TETRA,ALLÂ Â Â Â Â 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">Â 12.00Â Â Â Â Â Â Â Â Â GMAX</font><br>
NOFILEÂ Â Â Â Â Â Â FILE/NOFILEÂ write recprlist<br>
username@computername:~/wiendata/NiO$ cat NiO.inhf<br>
0.25Â Â Â Â Â Â Â Â alpha<br>
TÂ Â Â Â Â Â Â Â Â Â Â screened (T) or unscreened (F)<br>
0.165Â Â Â Â Â Â Â lambda<br>
45Â Â Â Â Â Â Â Â Â Â nband<br>
<font color="#ff0000">13Â Â Â Â Â Â Â Â Â Â gmax</font><br>
3Â Â Â Â Â Â Â Â Â Â Â lmaxe<br>
3Â Â Â Â Â Â Â Â Â Â Â lmaxv<br>
1d-3Â Â Â Â Â Â Â Â tolu<br>
username@computername:~/wiendata/NiO$ cat NiO.inhf<br>
0.25Â Â Â Â Â Â Â Â alpha<br>
TÂ Â Â Â Â Â Â Â Â Â Â screened (T) or unscreened (F)<br>
0.165Â Â Â Â Â Â Â lambda<br>
45Â Â Â Â Â Â Â Â Â Â nband<br>
<font color="#0000ff">6Â Â Â Â Â Â Â Â Â Â Â gmax</font><br>
3Â Â Â Â Â Â Â Â Â Â Â lmaxe<br>
3Â Â Â Â Â Â Â Â Â Â Â lmaxv<br>
1d-3Â Â Â Â Â Â Â Â tolu<br>
username@computername:~/wiendata/NiO$ run_lapw -p -hf -so<br>
hup: Command not found.<br>
STOPÂ LAPW0 END<br>
STOPÂ LAPW0 END<br>
STOPÂ LAPW1 END<br>
STOPÂ LAPW1 END<br>
STOP LAPW2 - FERMI; weights written<br>
STOPÂ LAPW2 END<br>
STOPÂ LAPW2 END<br>
STOPÂ SUMPARA END<br>
STOPÂ COREÂ END<br>
STOPÂ HFÂ Â Â END<br>
STOPÂ HFÂ Â Â 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>
STOPÂ 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>
STOPÂ LAPW2 END<br>
STOPÂ LAPW2 END<br>
STOPÂ SUMPARA END<br>
STOP LAPW2 - FERMI; weights written<br>
STOPÂ LAPW2 END<br>
STOPÂ LAPW2 END<br>
STOPÂ SUMPARA END<br>
STOPÂ COREÂ END<br>
STOPÂ MIXER END<br>
ec cc and fc_conv 0 1 1<br>
in cycle 2Â Â Â ETEST: 0Â Â CTEST: 0<br>
hup: Command not found.<br>
STOPÂ LAPW0 END<br>
STOPÂ LAPW0 END<br>
STOPÂ LAPW1 END<br>
STOPÂ LAPW1 END<br>
STOP LAPW2 - FERMI; weights written<br>
STOPÂ LAPW2 END<br>
STOPÂ LAPW2 END<br>
STOPÂ SUMPARA END<br>
STOPÂ HFÂ Â Â END<br>
STOPÂ HFÂ Â Â 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>
STOPÂ 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>
STOPÂ LAPW2 END<br>
STOPÂ LAPW2 END<br>
STOPÂ SUMPARA END<br>
STOP LAPW2 - FERMI; weights written<br>
STOPÂ LAPW2 END<br>
STOPÂ LAPW2 END<br>
STOPÂ SUMPARA END<br>
STOPÂ COREÂ END<br>
STOPÂ MIXER END<br>
ec cc and fc_conv 0 1 1<br>
in cycle 3Â Â Â ETEST: 0Â Â 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>
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