I have changed the docu in the UG and do not recommend anymore usage of
runsp -e lcore.
Instead the actual necessry sequence of lapw1 -up/dn, lapwso -up, lapw2
-so -fermi -up/dn and lcore -up/dn is specified.
On 05/18/2015 03:28 PM, Gavin Abo wrote:
In the runsp_lapw script of WIEN2k 14.2, there is:
lcore:
...
total_exec lcore -up #line 738
...
total_exec lcore -dn #line 742
Since total_exec calls teststop when "lcore -up" finishes, I think it
never continues with "lcore -dn". Any ideas on how to best fix it so
that "x lcore -dn" does not have to be executed manually?
On 5/18/2015 5:50 AM, Peter Blaha wrote:
If you look into your own log file, you can see that
> (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore
Fri May 15 09:57:51 CEST 2015> (x) lapw1 -up -c
Fri May 15 09:58:48 CEST 2015> (x) lapw1 -dn -c
Fri May 15 09:59:47 CEST 2015> (x) lapwso -up -orb -c
Fri May 15 10:00:37 CEST 2015> (x) lapw2 -up -c -so
Fri May 15 10:01:05 CEST 2015> (x) lapw2 -dn -c -so
Fri May 15 10:01:35 CEST 2015> (x) lapwdm -up -c -so
Fri May 15 10:01:39 CEST 2015> (x) lcore -up
Fri May 15 10:02:08 CEST 2015> (x) kgen -so
runs lcore only for -up
so execute:
x lcore -dn
On 05/18/2015 09:42 AM, Santu Baidya wrote:
Dear Prof. Blaha,
Thank you for your suggestions. I just checked with IPRINT=1 in
case.inc and run the command :
runsp_lapw -c -orb -so -dm -s lapw1 -e lcore
I see only case.corewfup is written like:
5 core states for this atom
CORE STATES = 1S CORE ENERGY= -556.944185523 Ry
1.566175859332E-02 1.587299056058E-02 1.608706725090E-02
1.630402685993E-02
1.652390809300E-02 1.674675007382E-02 1.697259231350E-02
1.720147549682E-02
1.743344019798E-02 1.766852787682E-02 1.790678041154E-02
1.814824025932E-02
1.839295044917E-02 1.864095457937E-02 1.889229682973E-02
1.914702196809E-02
1.940517535835E-02 1.966680296810E-02 1.993195137666E-02
2.020066778307E-02
2.047300001416E-02 2.074899653284E-02 2.102870644637E-02
2.131217951484E-02
so on.....
But in case.corewfdn there is no such information, only written....
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
5 core states for this atom
5 core states for this atom
1 core states for this atom
1 core states for this atom
After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic
...it shows the error....
forrtl: severe (64): input conversion error, unit 36, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn
Image PC Routine Line Source
opticc 00000000004E9ABD Unknown Unknown Unknown
opticc 00000000004E85C5 Unknown Unknown Unknown
opticc 0000000000492599 Unknown Unknown Unknown
opticc 0000000000451DCA Unknown Unknown Unknown
opticc 00000000004515C0 Unknown Unknown Unknown
opticc 000000000047126B Unknown Unknown Unknown
opticc 000000000046E60E Unknown Unknown Unknown
opticc 000000000043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 000000000041D3A5 MAIN__ 460 opmain.f
opticc 00000000004036AC Unknown Unknown Unknown
libc.so.6 00002B34A030CC36 Unknown Unknown Unknown
opticc 0000000000403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 10693
As if it can not read case.corewfdn. Is there anything that I should do
to case.inc for up and down separately though I see only one case.inc
and case.inc_st files. There is a case.incup file with no data.
Thanking you ,
Santu Baidya
On 18 May 2015 at 12:33, Peter Blaha <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@theochem.tuwien.ac.at>> wrote:
Did you set IPRINT=1 in case.inc (and rerun lcore) ??
Check the content of the file CoO.corewfup
---------------
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
Email: bl...@theochem.tuwien.ac.at
<mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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