[Wien] errors during instalation.

[Maxim Rakitin]

Did you source Intel environment variables? They can be found in intel 
install dir in bin directory.

Could you please provide a log of the installation?

Best regards,
Maxim Rakitin
South Ural State University
Chelyabinsk, Russia
Email: rms85 at physics.susu.ac.ru
Web: http://www.susu.ac.ru


08.11.2011 7:21, Gavin Abo ?:
> The latest version of ifort (Composer XE 2011 Update 7) will likely 
> not compile Wien2k correctly.  Try Composer XE 2011 Update 3 
> (composerxe-2011.3.174), it seems stable for Wien2k.
>
> The lapw0 error is probably because you need to change the compiler 
> optimization flag to -O1.  By default, it might be -O3, which has been 
> known to break code loops using ifort 12.
>
> In the directory of Wien2k files, try the following command to rerun 
> the installation in the terminal: ./siteconfig_lapw
>
> Alternatively, you can type: ./siteconfig
> - Selecting the O option should take you where you can check or set 
> the compiler flag to -O1.
>
> Also, try searching the mailing list archive 
> (http://www.wien2k.at/reg_user/index.html) for similar discussions.
>
> Hope this helps.
>
> On 11/7/2011 2:08 PM, Zahra Talebi wrote:
>> Hi dear user,
>> We tried to instal the new version of wien with the latest version of 
>> ifort on our university computer. our computer have centos 5.5 and is 
>> 32 bit. During the instalation, we accept any recomendation that the 
>> program give us, but at the end of instalation we got alot of errors. 
>> we didn`t know how to solve the errors, for now we can open the wien 
>> page after typing w2web in the terminal but when we try to run an 
>> example in the begining of run it will give an error and would say it 
>> cannot find lapw0.
>> There is a part during instalation which wien ask us about the 
>> address of library and some things else in that place we just accept 
>> what the computer had recommend, but now we think we have to change 
>> it. How can we go back to that part? Do we have to start instalation 
>> again.
>> I am sorry if my question is so bad, I just don`t know how I have to 
>> explaina bout my problem.
>> thanks for your help
>>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] Calculation for Heavy atom

[Peter Blaha]

In WIEN2k many "seurity checks" are introduced, which should avoid that users
make "nonsense".

If you want to make such calculations, you have to hack the code.

Am 08.11.2011 00:07, schrieb David Tompsett:
> Dear All,
>
> Is it possible to perform a calculation in Wien2k for the charge density of a 
> very heavy atom eg. #116 or 120? Also, would the answers be sensible?
>
> Eg. for #116 I tried this case.inst:
>
> Up
> Rn 5
> 5, 3,3.0  N
> 5, 3,3.0  N
> 5,-4,4.0  N
> 5,-4,4.0  N
> 6, 2,1.0  N
> 6, 2,0.0  N
> 7,-1,1.0  N
> 7,-1,1.0  N
> 7, 1,1.0  N
> 7, 1,1.0  N
> 
>  END of input (instgen_lapw)
>
> And case.struct
> Title
> P   LATTICE,NONEQUIV.ATOMS:  1
> MODE OF CALC=RELA unit=ang
>   18.897269 18.897269 18.897269 90.00 90.00 90.00
> ATOM   1: X=0. Y=0. Z=0.
>MULT= 1  ISPLIT= 2
> Up NPT=  781  R0=0.0100 RMT=3.5000   Z:116.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>   0.000 1.000 0.000
>   0.000 0.000 1.000
>
> But I receive errors after trying to run lstart:
> error: Elemant120.inst not consistent with Z
> edit Elemant120.inst and rerun lstart afterwards or change Z in StructGen!
>
> If I try to put 5g states into case.inst (for element #120) lstart stops with 
> a format error.
>
> Thank you,
> David Tompsett.
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] rotate axis in DOS calculation

[Yundi Quan]

Hi,
When calculating partial DOS, I choose new z and x axis. However, my new
axis are not quite perpendicular to each other. I got a warning saying that
small non-orthogonality is corrected. Where can I find the corrected axis?
Thanks a lot.

Best
Yundi
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[Wien] .machines files and pbs system

[Bin Shao]

Dear all,

I use PBS system to submit jobs to a cluster with the K-point
parallelization mode. I intend to do a nos-scf calculation (soc) after a
scf calculation. In the scf calculation, the .machines files were created
by the script in the wien2k website. Then, I copy the directory including
the old .machines files of scf to a new directory to do the nonscf
calculation with the same submitting script, just replacing the scf wien2k
command with nonscf one. When I submit the new job, the pbs system shows
that the new job run in the new nodes, but it actually run in the old nodes.

The following is the script to submit jobs:

# setting up local SCRATCH
#setenv SCRATCH /tmp/$PBS_JOBID

# creating .machines
cat $PBS_NODEFILE > .machines_current
set aa=`wc .machines_current`
echo '#' > .machines

# run lapw1/2 using k-point parallel
set i=1
while ($i <= $aa[1])
  echo -n '1:' >> .machines
#  head -$i .machines_current |tail -1 >> .machines
  set nn = `head -$i .machines_current |tail -1`
  echo $nn >> .machines
#  echo -n '1:' >> .machines
#  echo $nn >> .machines
#  rsh $nn mkdir -p $SCRATCH
  @ i++
end
echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

# setup $delay and $sleepy
setenv LAPW_DELAY  1
setenv LAPW_SLEEPY  1

# Wien2k command
runsp_lapw -p -i 100 -ec 0.01 -NI (scf)
-
# Wien2k command
x lapwso -up -p -c  (nonscf)
x lapw2 -up -p -so -c
x lapw2 -dn -p -so -c

So how can I submit the new job (nonscf) to a different nodes?

Thank you in advanced. Any suggestion will be appreciated!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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[Wien] rotate axis in DOS calculation

[Peter Blaha]

Would you mind looking into the case.outputq file ! (where else
would one look).

Am 08.11.2011 11:11, schrieb Yundi Quan:
> Hi,
> When calculating partial DOS, I choose new z and x axis. However, my new axis 
> are not quite perpendicular to each other. I got a warning saying that small 
> non-orthogonality
> is corrected. Where can I find the corrected axis? Thanks a lot.
>
> Best
> Yundi
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] .machines files and pbs system

[Peter Blaha]

The problem is the following:

When doing a scf calculation (run_lapw -p), the
x lapw1 -p step will use the.machines   file
for parallelization (usually created on the fly by the PBS job),
but at the same time it will create automatically a
.processes  file, which will be used for parallelization
of the later steps of an scf (lapwso, lapw2).

This scheme allows to modify the .machines file DURING a running
scf calculation.

Thus what you have to do is modify your PBS script and create instead of
the .machines file the   .processes file.

Just examine an existing file, its content should be clear from that.

Am 08.11.2011 12:07, schrieb Bin Shao:
> Dear all,
>
> I use PBS system to submit jobs to a cluster with the K-point parallelization 
> mode. I intend to do a nos-scf calculation (soc) after a scf calculation. In 
> the scf
> calculation, the .machines files were created by the script in the wien2k 
> website. Then, I copy the directory including the old .machines files of scf 
> to a new directory to
> do the nonscf calculation with the same submitting script, just replacing the 
> scf wien2k command with nonscf one. When I submit the new job, the pbs system 
> shows that the
> new job run in the new nodes, but it actually run in the old nodes.
>
> The following is the script to submit jobs:
>
> # setting up local SCRATCH
> #setenv SCRATCH /tmp/$PBS_JOBID
>
> # creating .machines
> cat $PBS_NODEFILE > .machines_current
> set aa=`wc .machines_current`
> echo '#' > .machines
>
> # run lapw1/2 using k-point parallel
> set i=1
> while ($i <= $aa[1])
>echo -n '1:' >> .machines
> #  head -$i .machines_current |tail -1 >> .machines
>set nn = `head -$i .machines_current |tail -1`
>echo $nn >> .machines
> #  echo -n '1:' >> .machines
> #  echo $nn >> .machines
> #  rsh $nn mkdir -p $SCRATCH
>@ i++
> end
> echo 'granularity:1' >>.machines
> echo 'extrafine:1' >>.machines
>
> # setup $delay and $sleepy
> setenv LAPW_DELAY  1
> setenv LAPW_SLEEPY  1
>
> # Wien2k command
> runsp_lapw -p -i 100 -ec 0.01 -NI (scf)
> -
> # Wien2k command
> x lapwso -up -p -c  (nonscf)
> x lapw2 -up -p -so -c
> x lapw2 -dn -p -so -c
>
> So how can I submit the new job (nonscf) to a different nodes?
>
> Thank you in advanced. Any suggestion will be appreciated!
>
> Best regards,
>
> --
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: bshao at mail.nankai.edu.cn 
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-

[Wien] density matrix

[Yundi Quan]

How is density matrix written in case.dmatup/dn? Is it written in the form
   
|l,-l+1>
|l,-l+2>

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