[Wien] XMCD joint weightup problem

2018-06-14 Thread Gavin Abo 

Prof. Blaha,

For WIEN2k_18, please check SRC_joint/joint.f to see if the following 
problem in WIEN2k 17.1 has been fixed.


When running "x joint -up" for an XCMD calculation, the following error 
appears:


forrtl: severe (64): input conversion error, unit 4, file
/home/username/wiendata/testXMCD/testXMCD.weightup
Image  PC    Routine    Line
Source
joint  005401DE  Unknown Unknown  Unknown
joint  0053EC76  Unknown Unknown  Unknown
joint  00471112  Unknown Unknown  Unknown
joint  00437DBC  Unknown Unknown  Unknown
joint  004372DC  Unknown Unknown  Unknown
joint  00452ECD  Unknown Unknown  Unknown
joint  00450798  Unknown Unknown  Unknown
joint  00414FA7  MAIN__ 191  joint.f
joint  0040814C  Unknown Unknown  Unknown
libc.so.6  2B87BB7C6830  Unknown Unknown  Unknown
joint  00408049  Unknown Unknown  Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
error: command   /home/username/WIEN2k/joint upjoint.def   failed

I think you mentioned before that the weight file format from lapw2 
changed [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15715.html 
].


I believe the fix is as simple as:

xmcd=1
READ(4,*)  <- Just find and remove this line in joint.f.
READ(4,8091) EEFFE

Thanks,

Gavin
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Re: [Wien] error in running .machines file

2018-06-14 Thread Laurence Marks 
If I understand you email correctly, the lines

"/THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory
 /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory

/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
manpath: command not found"

appear when the task fails. This means that, as the lines say, the shared
libraries are not present on the computer you are connecting to via ssh
and/or the path has not been exported.



On Thu, Jun 14, 2018 at 3:37 PM, venkatesh chandragiri <
venkyphysicsi...@gmail.com> wrote:

>
> Dear wien2k users,
>
> I forgot to mention in my earlier mail that I have already have .ssh
> folder in the server where wien2k installed and already copied the key in
> the id_rsa.pub file to authorized_keys file . But I don't know why the
> second error (when I used .machines file without lapw0 line) came
>
>
>  error without including lapw0 line ==
>
>  LAPW0 END
>  read identiti failed: Success
>  ssh_exchange_identification: Connection closed by remote host^M
>  read identiti failed: Success
>  ssh_exchange_identification: Connection closed by remote host^M
>  read identiti failed: Success
> =
>
> [renwei@ln3 ~/.ssh]$ ls -la
> total 32
> drwx--  2 renwei renwei  4096 Jun 15 04:10 .
> drwx-- 44 renwei renwei  4096 Jun 15 04:10 ..
> -rw---  1 renwei renwei  1200 May 19 13:46 authorized_keys
> -rw---  1 renwei renwei  1675 May 17 13:44 id_rsa
> -rw-r--r--  1 renwei renwei   392 May 17 13:44 id_rsa.pub
> -rw-r--r--  1 renwei renwei 11641 Jun 14 10:45 known_hosts
>
> do I need to change the permission between the authorized_keys &
> id_rsa.pub ...?
>
> thanks
>
> venkatesh
>
> On Thu, Jun 14, 2018 at 11:49 PM, venkatesh chandragiri <
> venkyphysicsi...@gmail.com> wrote:
>
>> Dear wien2k users,
>>
>> Although, I have successfully completed "init_lapw". I got errors when
>> runned the .machines one with including the lapw0 line and the other
>> without including it.
>>
>> I have already kept the all the linking paths in .bashrc file which are
>> given below,
>>
>> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/comp
>> oser_xe_2013_sp1.3.174/mkl/lib/intel64
>> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/impi/5.0.2.044/
>> intel64/lib
>> 
>> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/sof
>> t/libxc/lib
>> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/sof
>> t/fftw/lib
>> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64
>> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/lib/intel64
>> source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh
>> intel64
>> source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/ifortvars.sh
>> intel64
>> source /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh
>> intel64
>> source /THFS/opt/intel/impi/5.0.2.044/intel64/bin/mpivars.sh
>> 
>> intel64
>>
>>  error with including lapw0 line ==
>>
>>
>>   **  LAPW1 crashed!
>>  1.909u 4.983s 0:12.42 55.3% 0+0k 0+4416io 0pf+0w
>>  error: command   /THFS/home/renwei/venky/soft/wien2k/lapw1cpara -up -c
>> uplapw1.def   failed
>>
>> =error==
>>  begin time is Thu Jun 14 09:25:19 CST 2018
>>
>>  /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading
>> shared libraries: libmpifort.so.12: cannot open shared object file: No such
>> file or directory
>>  /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading
>> shared libraries: libmpifort.so.12: cannot open shared object file: No such
>> file or directory
>>
>> /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
>> manpath: command not found
>>
>> 
>>
>>
>>  error without including lapw0 line ==
>>
>>  LAPW0 END
>>  read identiti failed: Success
>>  ssh_exchange_identification: Connection closed by remote host^M
>>  read identiti failed: Success
>>  ssh_exchange_identification: Connection closed by remote host^M
>>  read identiti failed: Success
>> =
>>
>> Can someone help me to run the calculations and find out the reasons for
>> the above errors.
>>
>> thank you
>>
>> venkatesh
>>
>>
>

Re: [Wien] error in running .machines file

2018-06-14 Thread venkatesh chandragiri 
Dear wien2k users,

I forgot to mention in my earlier mail that I have already have .ssh folder
in the server where wien2k installed and already copied the key in the
id_rsa.pub file to authorized_keys file . But I don't know why the second
error (when I used .machines file without lapw0 line) came


 error without including lapw0 line ==

 LAPW0 END
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
=

[renwei@ln3 ~/.ssh]$ ls -la
total 32
drwx--  2 renwei renwei  4096 Jun 15 04:10 .
drwx-- 44 renwei renwei  4096 Jun 15 04:10 ..
-rw---  1 renwei renwei  1200 May 19 13:46 authorized_keys
-rw---  1 renwei renwei  1675 May 17 13:44 id_rsa
-rw-r--r--  1 renwei renwei   392 May 17 13:44 id_rsa.pub
-rw-r--r--  1 renwei renwei 11641 Jun 14 10:45 known_hosts

do I need to change the permission between the authorized_keys & id_rsa.pub
...?

thanks

venkatesh

On Thu, Jun 14, 2018 at 11:49 PM, venkatesh chandragiri <
venkyphysicsi...@gmail.com> wrote:

> Dear wien2k users,
>
> Although, I have successfully completed "init_lapw". I got errors when
> runned the .machines one with including the lapw0 line and the other
> without including it.
>
> I have already kept the all the linking paths in .bashrc file which are
> given below,
>
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/
> composer_xe_2013_sp1.3.174/mkl/lib/intel64
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/impi/5.0.2.
> 044/intel64/lib
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/
> soft/libxc/lib
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/
> soft/fftw/lib
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64
> export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/lib/intel64
> source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh
> intel64
> source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/ifortvars.sh intel64
> source /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh
> intel64
> source /THFS/opt/intel/impi/5.0.2.044/intel64/bin/mpivars.sh intel64
>
>  error with including lapw0 line ==
>
>
>   **  LAPW1 crashed!
>  1.909u 4.983s 0:12.42 55.3% 0+0k 0+4416io 0pf+0w
>  error: command   /THFS/home/renwei/venky/soft/wien2k/lapw1cpara -up -c
> uplapw1.def   failed
>
> =error==
>  begin time is Thu Jun 14 09:25:19 CST 2018
>
>  /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading
> shared libraries: libmpifort.so.12: cannot open shared object file: No such
> file or directory
>  /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading
> shared libraries: libmpifort.so.12: cannot open shared object file: No such
> file or directory
>
> /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
> manpath: command not found
>
> 
>
>
>  error without including lapw0 line ==
>
>  LAPW0 END
>  read identiti failed: Success
>  ssh_exchange_identification: Connection closed by remote host^M
>  read identiti failed: Success
>  ssh_exchange_identification: Connection closed by remote host^M
>  read identiti failed: Success
> =
>
> Can someone help me to run the calculations and find out the reasons for
> the above errors.
>
> thank you
>
> venkatesh
>
>
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[Wien] error in running .machines file

2018-06-14 Thread venkatesh chandragiri 
Dear wien2k users,

Although, I have successfully completed "init_lapw". I got errors when
runned the .machines one with including the lapw0 line and the other
without including it.

I have already kept the all the linking paths in .bashrc file which are
given below,

export 
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/impi/
5.0.2.044/intel64/lib
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/libxc/lib
export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/THFS/home/renwei/venky/soft/fftw/lib
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/lib/intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/compilervars.sh
intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/bin/ifortvars.sh intel64
source /THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh intel64
source /THFS/opt/intel/impi/5.0.2.044/intel64/bin/mpivars.sh intel64

 error with including lapw0 line ==


  **  LAPW1 crashed!
 1.909u 4.983s 0:12.42 55.3% 0+0k 0+4416io 0pf+0w
 error: command   /THFS/home/renwei/venky/soft/wien2k/lapw1cpara -up -c
uplapw1.def   failed

=error==
 begin time is Thu Jun 14 09:25:19 CST 2018

 /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory
 /THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory

/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
manpath: command not found




 error without including lapw0 line ==

 LAPW0 END
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
 ssh_exchange_identification: Connection closed by remote host^M
 read identiti failed: Success
=

Can someone help me to run the calculations and find out the reasons for
the above errors.

thank you

venkatesh
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Re: [Wien] Fwd: XMCD_Optic_error

2018-06-14 Thread Peter Blaha 

Thank you very much for looking into this issue and fixing it.

Yes, a student was extending optics to HELOs (to allow a proper 
calculation at higher excitation energies) about 2 years ago and 
apparently he broke the XMCD option.


The fix will be included in WIEN2k_18, which I hope to release in the 
next days (after we have beta-tested it during our WIEN2k workshop which 
runs right now at Boston College) ...


Peter


Am 14.06.2018 um 07:25 schrieb Gavin Abo:
The XMCD calculations seem to be seriously broken in WIEN2k 17.1.  I 
suspect that any structure will run into an XMCD error similar to:


username@computername:~/wiendata/testXMCD$ x optic -so -up
  emin,emax,nbvalmax  -5.00 3.00 
  XMCD selected for atom   1 L23
  LSO=  T
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PC    Routine    Line Source
opticc 0804AAE8  atpar_    114 atpar_op.f
opticc 0806CA77  cor_mat_  340 sph-UPcor_tmp.f
opticc 0805799A  MAIN__    476 opmain.f
opticc 08049CB7  Unknown   Unknown Unknown
libc.so.6  55664AF3  Unknown   Unknown Unknown
0.0u 0.0s 0:00.02 100.0% 0+0k 0+72io 0pf+0w
error: command   /home/gavin/WIEN2k/opticc upoptic.def   failed

The problem seems to be from unallocated variables in 
SRC_optic/sph-UPcor.frc.  What I did was copy some of the allocate 
variable lines from the sph-UP.frc (normal optic routine) to the 
sph-UPcor.frc (XMCD routine).  The sph-UP.frc does not have deallocate 
statements but sph-UPcor.frc has deallocate statements at the end of the 
file.  So I also put deallocate statements for each of the allocated 
variables that were added. My patch file for that called sph-UPcor.patch 
is available at the link below.  The program completes without the above 
error when the patch is applied:


username@computername:~/wiendata/testXMCD$ cd $WIENROOT/SRC_optic
username@computername:~/WIEN2k/SRC_optic$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/sph-UPcor.patch

...
username@computername:~/WIEN2k/SRC_optic$ patch -b sph-UPcor.frc 
sph-UPcor.patch

patching file sph-UPcor.frc
username@computername:~/WIEN2k/SRC_optic$ cd ..
username@computername:~/WIEN2k$ ./siteconfig
...
   Selection: R
...
   Selection: S
    Which program to recompile? optic
...
Compile time errors (if any) were:

Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

  Press RETURN to continue
...
   Selection: Q
username@computername:~/WIEN2k$ cd ~/wiendata/testXMCD
username@computername:~/wiendata/testXMCD$ x optic -so -up 
emin,emax,nbvalmax  -5.00 3.00 

  XMCD selected for atom   1 L23
  LSO=  T
  OPTIC END
107.8u 0.5s 1:48.50 99.8% 0+0k 0+10512io 0pf+0w

For example, WIEN2k 14.2 used a "LOGICAL   loor(0:lomax)" on line 58 in 
sph-UPcor.frc.  So I believe the XMCD calculations worked in 14.2 but 
likely broke starting in 16.1 when it seems a switch was made to use 
"allocate (loor(0:lomax,1:nloat_max))" instead but it seems the line did 
not make it into the file.


However, if someone has a completed a XMCD calculation from a past 
WIEN2k version when it was working, it would help if they could check 
and confirm if when the sph-UPcor.patch is applied it gives the same or 
similar XMCD results.



On 3/5/2018 12:32 AM, Jyoti Thakur wrote:


Respected Sir

I am trying to run the XMCD calculations for simple case of bcc Fe. I 
saw in WIEN2k mailing list  related to XMCD problems;
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html 
 


I have followed these steps:
1) runsp_lapw -p
2) runsp_lapw -so -p after initso_lapw with 001 direction and reduced 
symmetry

3) edit fe.in2, fe.inc as per UG instructions
4) cp fe.struct fe.ksym & xkgen -so with large kmesh
5) x lapw1 -up/dn -p, x lapwso -up -p, x lapw2 -fermi -up -so -p, x 
lcore -up/dn -p


after that if I run the optic command without XMCD then it run 
successfully & fe.symmatup files get generated.


But if I add XMCD 1 L23 line to fe.inop then run the x optic -up -p 
command: optic crashed (as given below) and fe.symmatup, fe.symmat1up 
and fe.symmat2up remains empty.



x optic -up  -p
running OPTIC in parallel mode
[1] 12025
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

[1] 12030
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

[1] 12035
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

[1] 12040
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

**  OPTIC crashed!
0.0u