Re: [Wien] hybridization

[Oliver Albertini]

Thank you for the suggestions. 

I ran this command:
 Oct 31 06:51:58 PDT 2014> (x) lapw2 -up -p -alm -all .0155 .078
 Oct 31 06:52:39 PDT 2014> (x) lapw2 -dn -p -alm -all .0155 .078

which gave me some case.almblmup/dn files. However, the numbering of the atoms
doesn't seem right, for instance:

grep jatom *.alm*up*1
2 527 533  jatom,nemin,nemax
1 526 534  jatom,nemin,nemax
7 526 534  jatom,nemin,nemax
1 526 533  jatom,nemin,nemax
1 526 532  jatom,nemin,nemax
1 524 531  jatom,nemin,nemax
1 525 531  jatom,nemin,nemax
1 525 530  jatom,nemin,nemax
9 527 533  jatom,nemin,nemax
9 526 534  jatom,nemin,nemax
9 526 533  jatom,nemin,nemax
9 526 532  jatom,nemin,nemax
9 524 531  jatom,nemin,nemax
9 525 531  jatom,nemin,nemax
9 525 530  jatom,nemin,nemax
14 525 530  jatom,nemin,nemax
10 525 530  jatom,nemin,nemax

I have 16 atoms in this cell. I also
tried this without -all switch, but I still have the same confusing
numbering. 

-- 
Sincerely, 

Oliver Albertini
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[Wien] hybridization

[Oliver Albertini]

Dear Wien2k users,

I am studying hybridization between d and s orbitals, on the same atom,
as it bonds to other atoms. I would like to know the makeup of this
hybridized wavefunction (not just magnitude, but also sign). Even if
just inside the muffin-tin, this may be helpful to me.

I have looked into the lapw7 option for direct viewing of the function,
but my basis set includes APW+lo. Anyway, a plot is not really
necessary. I have been able to look at the
density in the relevant energy window, and this shows me the general
shape, but I want to know the actual mixture.

-- 
Sincerely, 

Oliver Albertini
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Re: [Wien] MSR1a in case.inm but getting PRATT mixing

[Oliver Albertini]

Is there a case.inM?
On Oct 17, 2014 7:05 AM, "Laurence Marks"  wrote:

> Sorry Peter, but if every cycle is a PRATT step with 0.035 something is
> wrong. One way this can occur is if the mixer thinks there was no vorb in
> the previous cycle but there is one now (or the opposite). Then a failsafe
> Pratt step is used.
>
> I am not certain that a clean user message is printed out, particularly
> with a older version. There might be something in case.scfm or
> case.outputm. If nothing is apparent please send me those files and I can
> probably work it out.
> case.inorb has nothing to do with the mixer (and is ok).
>
> Ceckout in more detail what case.scfm says about mixing, but when your
> positions change, FRMS gets smaller and finally the forces are close to
> zero and the :ENE is lower than in the unrelaxed case, it should be fine.
>
> On 10/17/2014 02:43 AM, Kortan, Victoria R wrote:
> > Thank you very much for the replies.
> >
> > I have deleted the *bro* files and moved the case.scf to case.scf_old,
> > and I still get the same result ie all 18 cycles still print:
> > ":MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.035"
> > Maybe there is something wrong with my case.inorb file (I'll add the
> > text to the bottom of the e-mail, just in case the error is there).
> >
> > But, as has been pointed out, since :FRMS is being printed in case.scf
> > MSR1a must be in use - so is it safe to assume this is sort of a moot
> point?
> >
> > Thanks,
> > ~Victoria
> >
> >
> > (single Er, atom #65, in Si64 supercell)
> >  case.inorb 
> >1  1  0 nmod, natorb, ipr
> > PRATT  1.0BROYD/PRATT, mixing
> >65 1 3  iatom nlorb, lorb
> >   1  nsic 0..AFM, 1..SIC, 2..HFM
> > 0.63 0.00U J (Ry)   Note: we recommend to use U_eff = U-J
> > and J=0
> > --
> >
> > 
> > *From:* wien-boun...@zeus.theochem.tuwien.ac.at
> > [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Laurence Marks
> > [l-ma...@northwestern.edu]
> > *Sent:* Wednesday, October 15, 2014 6:28 PM
> > *To:* A Mailing list for WIEN2k users
> > *Subject:* Re: [Wien] MSR1a in case.inm but getting PRATT mixing
> >
> > First, MSR1a is a bit better in version 13, so updating would help. (13
> > & 14 are about the same, the next one should be better, fingers crossed.)
> >
> > There are four ways this might happen (maybe)
> > a) You have old *bro* files around. Try deleting them.
> > b) Something is wrong with your inorb so your U is not working right.
> > c) Your case.scf file has some strange characters in it from an MPI
> > problem or OS crash. Do mv case.scf case.scf_old
> > d) Something else.
> >
> > The mixer thinks there is something inconsistent between the previous
> > history files and the current cycle, so is reverting to a failsafe
> > Pratt. If none of the above work please send case.scf to my private
> email.
> >
> > ___
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > www.numis.northwestern.edu 
> > MURI4D.numis.northwestern.edu 
> > Co-Editor, Acta Cryst A
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought"
> > Albert Szent-Gyorgi
> >
> > On Oct 15, 2014 6:01 PM, "Kortan, Victoria R"
> > mailto:victoria-povi...@uiowa.edu>> wrote:
> >
> > Dear Wien Users,
> >
> > I am running WIEN2k_12.1 and attempting to calculate the total
> > energy of an Er atom at an interstitial position in a 2x2x2 Si
> > supercell with relaxed atomic positions.  This is an LDA+U(for the f
> > orbitals of the Er) spin polarized calculation.  I have run (as
> > suggested in the mixer ReadMe (VER5.3)):
> > "runsp_lapw -orb -cc 0.1 -ec 0.25 -fc 20 -p"
> > with a 1x1x1 k-mesh and RKMAX = 7 (just to get a feel for the
> > calculation) and it looks like the calculation is headed in the
> > correct direction (FRMS decreasing, DIS decreasing).
> >
> > I would like to use the MSR1a mixing method, but am having trouble
> > making that happen.  I have changed MSR1 to MSR1a in case.inm, but
> > when I do "grep :MIX case.scf" I get lines like:
> > ":MIX  :   PRATT  REGULARIZATION: 2.50E-04  GREED: 0.035"
> > instead of what is listed in the mixer ReadMe, ie ":MIX :   MSR1a
> > REGULARIZATION"
> >
> > I'm not sure why I'm not using MSR1a in this case, maybe I'm missing
> > something obvious?
> > Thanks in advance for any help/hints/advice/insight,
> > ~Victoria
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwie

Re: [Wien] rotdef problem

[Oliver Albertini]

Yes, that seems to be running now with toler=1.d-5, thanks!

Excerpts from Peter Blaha's message of 2014-10-13 07:41:21 -0400:
> The problem in aim comes from the fact, that your struct file contains a 
> z-position which is very "close" to 1.0 (Z=0.8337) and the 
> present default "accuracy check" in aim has problems with it to 
> distinguish it from exactly 1.0.
> 
> In rotdef1.f change the value of the parameter toler from 1.d-4 to 1.d-5 
> (maybe even smaller to d-6 or 7) and it will work.
> 
> Regards
> 
> Am 06.10.2014 20:09, schrieb Oliver Albertini:
> > Dear Professor Blaha,
> >
> > I am writing with a question that has got me puzzled. I am looking at a
> > structure with inversion symmetry, namely an adatom on a surface.  This 
> > structure I have relaxed and calculated. When I try
> > to look at the AIM analysis,
> >
> > STOP ROTDEF
> > 0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w
> >
> > The contents of the case.output of aim says no symmetry operation found in
> > ROTDEF.
> 

-- 
Sincerely, 

Oliver Albertini
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Re: [Wien] DOS

[Oliver Albertini]

This may have to do with the atom's multiplicity, see:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07956.html

Excerpts from Hosein Khani's message of 2014-10-02 17:13:45 -0400:
> After plotting DOS for orbitals totally and partially (for instance total
> d, dz2, dx2y2,...), it is always observed that the total DOS is not the sum
> of partial DOS! Could you please tell me the reason?
> 
> Yours
> Hosein

-- 
Sincerely, 

Oliver Albertini
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Re: [Wien] Xcrygen compilation

[Oliver Albertini]

Actually, you can use Tcl/Tk 8.6, but have to include a CFLAG:
-DUSE_INTERP_RESULT

See this:

http://www.democritos.it/pipermail/xcrysden/2013-November/001510.html

Sincerely,

Oliver Albertini


On Thu, Jul 17, 2014 at 10:08 AM, Michael Sluydts 
wrote:

>  Well in the meanwhile I finished my compilation (the binaries may be a
> slightly more user and time-friendly route).
>
> My conclusions:
>
> It seems that Tcl/Tk 8.6 they removed the result method from 'Tcl_Interp'
> which gets accessed quite a lot and makes it fail. The readme says it
> supports tcl >= 8.4 so practically this means you have to use 8.4 or 8.5 .
>
> Also, I think when our HPC team installed it they disabled Bwidget, I
> currently didn't and see that the text sometimes seems a bit (vertically)
> misaligned.
>
> Gavin Abo schreef op 17/07/2014 0:09:
>
> Correction: xcConfigure.sh should be in the scripts folder not the bin
> folder.
>
> On 7/16/2014 4:04 PM, Gavin Abo wrote:
>
> Can you tell us what kind of systems this happens on and what the errors
> are?  The information might be helpful to others.
>
> I had xcrysden-1.5.53-linux_x86_64-semishared.tar.gz installed on a ubuntu
> 64 bit 14.04 LTS system.  I just downloaded
> xcrysden-1.5.60-linux_x86_64-semishared.tar.gz from the xcrysden website,
> extracted it with "tar xvf xcrysden-1.5.60-linux_x86_64-semishared.tar.gz",
> removed the xcrysden block in .bashrc for 1.5.53, ran xcConfigure.sh in the
> bin folder of the xcrysden installation to create a new xcrysden block for
> 1.5.60 in .bashrc, reloaded the new .bashrc settings (by closing terminal
> and opening a new one), and finally I ran xcrysden.  It opens fine without
> any errors, but maybe I have to do other things to encounter the problems
> that you refer to.
>
> Has anyone worked through a .configure (or similar) script for Xcrygen.
> The shared & semishared versions on the web page are not that compatible
> with recent systems, and I hate (am too lazy) to start editing makefiles by
> hand.
>
>
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[Wien] problem with lapw2 and parallel vector files

[Oliver Albertini]

Dear All,

I am running a k-point/mpi parallel calculation across different nodes
where each node uses its own SCRATCH. After a successful convergence, I
calculated the DOS (lapw2 -qtl -p), which required scp of the various
vector files to the 'head' node. This makes sense to me since lapw2 -qtl
runs in serial. In the normal scf cycles, lapw2 doesn't require the step of
copying files to the head node.

Now, I have started a new scf cycle with a new k-point list and .machines,
but the calculation won't go beyond the first iteration's 'lapw2 -p -up'.
It copies the remote vector files, then proceeds to run lapw2 in serial,
finally stopping with an error.

The error from the output is:

"outp.f", line 180: 1525-001 The READ statement on the file 031 cannot be
completed because the end of the file was reached.  The program will stop.


Is it possible that something got triggered when I ran the lapw2 -p -qtl? I
have even tried a clean_lapw, but still have the same problem.

Sincerely,

Oliver Albertini
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[Wien] lapw1 hangs over nfs

[Oliver Albertini]

Hello,

I am running k-point parallel over nfs, and every few iterations, a k-point
process will hang, leaving 'ghost processes' visible under the top command.
These processes have 0% cpu utilization.

Looking at the error files, the k-point in question will have this type of
error:

$ cat dnlapw1_22.error
Error in LAPW1
 'INILPW' - can't open unit:  11

 'INILPW' -filename: AgMgOCo.energydn_22

 'INILPW' -  status: unknown  form: formatted

 'LAPW1' - INILPW aborted unsuccessfully.
 'Unknow' - Unknown signal received


However, case.energydn_22 is present, but empty.

I suspect that this could be related to network speed. Has anyone had a
similar experience?

Sincerely,

Oliver  Albertini
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[Wien] lapw2 question

[Oliver Albertini]

Hello,

Looking at the User Guide, under the section about lapw2, it appears that
the options for running it are

x lapw2 [-c -up|dn -p -so -qtl -fermi -efg -hf -band -eece
-vresp -help files -emin X -all X Y]

but when running DFT+U, I see in the dayfile

>   lapw2 -dn -p -orb   (11:37:30) running LAPW2 in parallel mode

My question is, when running 'x lapw2 -qtl' or 'x lapw2 -emin xxx' for DOS
or electron/spin density of a DFT+U calculation, do we need the -orb flag?
And also, I have the same question with regard to calculations with
spin-orbit coupling. Is the -so flag needed in that case?

Sincerely,

Oliver Albertini
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Re: [Wien] Calculate DOS after bandstructure

[Oliver Albertini]

Hi,

kgen gives a list of k points on a tetrahedral mesh. lapw1 generates the
case.vector files.

Sincerely,

Oliver Albertini


On Fri, Dec 13, 2013 at 5:02 AM, saurabh samant wrote:

> Dear WIEN2k authors & users,
>
> Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is
> given that we have to "recalculate case.vector file using tetrahedral
> k-mesh" to calculate DOS after bandstructure. Hence, it is requested
> to explain how to do the above step.
>
> Thanking you,
> Yours sincerely,
> Saurabh Samant
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Re: [Wien] error in mBJ

[Oliver Albertini]

Make sure you use run_lapw with the '_' underscore, or else it will take
run command, which is the same thing as run_lapw, with the non-existent
option 'lapw'. Or, just use run (runsp) for spin polarized and never use
'_lapw' again.


On Fri, Dec 6, 2013 at 8:29 AM, berber mo  wrote:

>
>
>
> *hello dear users..i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64i have a
> problem, with mBJ and i follow the instructions in userguide.*
>
> *i try with GaAs structure :*
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> *berber@berber:~/WIEN2k/GaAs$ init_mbj_lapwprepared GaAs.inm_vresp and
> changed to R2V in GaAs.in0Now do:   run_lapw -i 1 -NI#   to prepare the
> r2v and vresp filessave_lapw -d pbe  #   save the pbe
> runinit_mbj_lapw #   rerun the init script to finish
> mbj-initializationberber@berber:~/WIEN2k/GaAs$ run lapw -NI -i 1hup:
> Command not found.ERROR: option lapw does not exist !STOP  LAPW0 ENDSTOP
> LAPW1 ENDSTOP  LAPW2 ENDSTOP  CORE  ENDSTOP  MIXER ENDSTOP  MIXER ENDec cc
> and fc_conv 1 1 1>   stopberber@berber:~/WIEN2k/GaAs$ run_lapw -i 1 -NIhup:
> Command not found.STOP  LAPW0 ENDSTOP  LAPW1 ENDSTOP  LAPW2 ENDSTOP  CORE
> ENDSTOP  MIXER ENDSTOP  MIXER ENDec cc and fc_conv 1 1 1>
> stopberber@berber:~/WIEN2k/GaAs$ save_lapw -d pbeNew version of save_lapw
> selectedStarting save:   GaAs.struct -> pbe/GaAs.struct   GaAs.clmsum ->
> pbe/GaAs.clmsum   GaAs.clmup -> pbe/GaAs.clmup   GaAs.clmdn ->
> pbe/GaAs.clmdn   GaAs.dmatup -> pbe/GaAs.dmatup   GaAs.dmatdn ->
> pbe/GaAs.dmatdn   GaAs.dmatud -> pbe/GaAs.dmatud   GaAs.eeceup ->
> pbe/GaAs.eeceup   GaAs.eecedn -> pbe/GaAs.eecedn   GaAs.vorbup ->
> pbe/GaAs.vorbup   GaAs.vorbdn -> pbe/GaAs.vorbdn   GaAs.vrespsum ->
> pbe/GaAs.vrespsum   GaAs.vrespup -> pbe/GaAs.vrespup   GaAs.vrespdn ->
> pbe/GaAs.vrespdn   GaAs.kgen -> pbe/GaAs.kgen   GaAs.kgen_fbz ->
> pbe/GaAs.kgen_fbz   GaAs.kgen_ibz -> pbe/GaAs.kgen_ibz   GaAs.klist ->
> pbe/GaAs.klist   GaAs.ksym -> pbe/GaAs.ksym   GaAs.klist_fbz ->
> pbe/GaAs.klist_fbz   GaAs.klist_ibz -> pbe/GaAs.klist_ibz   GaAs.klist_rfbz
> -> pbe/GaAs.klist_rfbz   GaAs.outputkgenhf -> pbe/GaAs.outputkgenhf
> GaAs.scf -> pbe/GaAs.scf   GaAs.scf2 -> pbe/GaAs.scf2   GaAs.scf2up ->
> pbe/GaAs.scf2up   GaAs.scf2dn -> pbe/GaAs.scf2dn   GaAs.in0 ->
> pbe/GaAs.in0   GaAs.in0abp -> pbe/GaAs.in0abp   GaAs.in0_st ->
> pbe/GaAs.in0_st   GaAs.in0_std -> pbe/GaAs.in0berber@berber:~/WIEN2k/GaAs$
> init_mbj_lapwprepared GaAs.inm_vresp and changed to R2V in GaAs.in0Now
> do:   run_lapw -i 1 -NI#   to prepare the r2v and vresp filessave_lapw
> -d pbe  #   save the pbe runinit_mbj_lapw #   rerun the init
> script to finish mbj-initializationberber@berber:~/WIEN2k/GaAs$ run lapw
> -NI -i 1hup: Command not found.ERROR: option lapw does not exist !STOP
> LAPW0 ENDSTOP  LAPW1 ENDSTOP  LAPW2 ENDSTOP  CORE  ENDSTOP  MIXER ENDSTOP
> MIXER ENDec cc and fc_conv 1 1 1>   stopberber@berber:~/WIEN2k/GaAs$
> run_lapw -i 1 -NIhup: Command not found.STOP  LAPW0 ENDSTOP  LAPW1 ENDSTOP
> LAPW2 ENDSTOP  CORE  ENDSTOP  MIXER ENDSTOP  MIXER ENDec cc and fc_conv 1 1
> 1>   stopberber@berber:~/WIEN2k/GaAs$ save_lapw -d pbeNew version of
> save_lapw selectedStarting save:   GaAs.struct -> pbe/GaAs.struct
> GaAs.clmsum -> pbe/GaAs.clmsum   GaAs.clmup -> pbe/GaAs.clmup   GaAs.clmdn
> -> pbe/GaAs.clmdn   GaAs.dmatup -> pbe/GaAs.dmatup   GaAs.dmatdn ->
> pbe/GaAs.dmatdn   GaAs.dmatud -> pbe/GaAs.dmatud   GaAs.eeceup ->
> pbe/GaAs.eeceup   GaAs.eecedn -> pbe/GaAs.eecedn   GaAs.vorbup ->
> pbe/GaAs.vorbup   GaAs.vorbdn -> pbe/GaAs.vorbdn   GaAs.vrespsum ->
> pbe/GaAs.vrespsum   GaAs.vrespup -> pbe/GaAs.vrespup   GaAs.vrespdn ->
> pbe/GaAs.vrespdn   GaAs.kgen -> pbe/GaAs.kgen   GaAs.kgen_fbz ->
> pbe/GaAs.kgen_fbz   GaAs.kgen_ibz -> pbe/GaAs.kgen_ibz   GaAs.klist ->
> pbe/GaAs.klist   GaAs.ksym -> pbe/GaAs.ksym   GaAs.klist_fbz ->
> pbe/GaAs.klist_fbz   GaAs.klist_ibz -> pbe/GaAs.klist_ibz   GaAs.klist_rfbz
> -> pbe/GaAs.klist_rfbz   GaAs.outputkgenhf -> pbe/GaAs.outputkgenhf
> GaAs.scf -> pbe/GaAs.scf   GaAs.scf2 -> pbe/GaAs.scf2   GaAs.scf2up ->
> pbe/GaAs.scf2up   GaAs.scf2dn -> pbe/GaAs.scf2dn   GaAs.in0 ->
> pbe/GaAs.in0   GaAs.in0abp -> pbe/GaAs.in0abp   GaAs.in0_st ->
> pbe/GaAs.in0_st   GaAs.in0_std -> pbe/GaAs.in0_std   GaAs.in0_tmp ->
> pbe/GaAs.in0_tmp   GaAs.in1c -> pbe/GaAs.in1c   GaAs.in1_st ->
> pbe/GaAs.in1_st   GaAs.in2c -> pbe/GaAs.in2c   GaAs.in2_ls ->
> pbe/GaAs.in2_ls   GaAs.in2_st -> pbe/GaAs.in2_st   GaAs.in2_sy ->
> pbe/GaAs.in2_sy   GaAs.inc -> pbe/GaAs.inc   GaAs.inc_st ->
> pbe/GaAs.inc_st   GaAs.inm -> pbe/GaAs.inm   GaAs.inm_restart_st ->
> pbe/GaAs.inm_r

Re: [Wien] MPI setup on a multicore maschine

[Oliver Albertini]

If the jobs are all on the same localhost, then they should all be set up
with the same speed:

lapw0:localhost:4
localhost:4
localhost:4
granularity:1


On Tue, Oct 22, 2013 at 2:21 AM,  wrote:

> Hi,
>
> I don't know what is the problem, but I can just say that
> in .machines there is no line specific for the HF module.
> If lapw1 and lapw2 are run in parallel, then this will be the same for hf.
>
> F. Tran
>
>
> On Tue, 22 Oct 2013, Martin Gmitra wrote:
>
>  Dear Wien2k users,
>>
>> We are running recent version of Wien2k v13.1 in k-point
>> parallelization. To perform
>> screened HF we believe that MPI parallelization would speed up our
>> calculations.
>> The calculations are intended for test reasons to be run on a local
>> multicore maschine.
>>
>> Our .machines file looks like:
>> lapw0:localhost:4
>> 1:localhost:4
>> 2:localhost:4
>> hf:localhost:4
>> granularity:1
>>
>> Invoking x lapw0 -p
>> starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013
>>  .machine0 : 4 processors
>> LAPW0 END
>> LAPW0 END
>> LAPW0 END
>> LAPW0 END
>> 58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w
>>
>> run lapw0 in parallel while
>> x lapw1 -up -c -p
>> starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013
>> ->  starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013
>> running LAPW1 in parallel mode (using .machines)
>> Granularity set to 1
>> Extrafine unset
>> @: Expression Syntax.
>> 0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w
>> error: command   /temp_local/CODES/WIEN2k_v13_**mpi/lapw1cpara -up -c
>> uplapw1.def   failed
>>
>> The parallel_options file looks like:
>> setenv TASKSET "no"
>> setenv USE_REMOTE 0
>> setenv MPI_REMOTE 0
>> setenv WIEN_GRANULARITY 1
>>
>> Before starting the tests we load all libs from intel compiler sets
>> WIENROOT and
>>export TASKSET="no"
>>export USE_REMOTE=0
>>export MPI_REMOTE=0
>>export WIEN_GRANULARITY=1
>>export WIEN_MPIRUN="mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
>>
>> Do you have any idea while lapw1 does not start?
>> Many thanks in advance,
>>
>> Martin Gmitra
>> Uni Regensburg
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>> w...@zeus.theochem.tuwien.ac.**at/index.html
>>
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Re: [Wien] running k-point parallel across nodes

[Oliver Albertini]

Pw-less login is working fine. To test that the environment variables are
being passed through ssh:

$ hostname
stblade01
$ export TEST=testing
$ ssh stblade02 "echo $TEST"
testing

Yes, I installed on all the nodes separately. I will mount the NFS on the
nodes first to store the case directory, then I will try it with the
executables.




On Thu, Oct 17, 2013 at 6:02 AM, Peter Blaha
wrote:

> I enabled the path through ssh. In /etc/ssh/sshd_config:
>>
>> added PermitUserEnvironment = yes
>>
>> and added the file ~/.ssh/environment with
>> PATH=/usr/bin/WIEN2k/13 in it. Now the following error appears on the
>> remote node, the local node runs fine:
>>
>
> Unless you have exported and NFS-mounted this /usr/bin/WIEN2k directory,
> it seems you have installed wien2k on all your node separately ??
>
> Consider to install it once (maybe NOT in /usr/bin, since when you upgrade
> your operating system, all wien2k installations are gone ...) and mount it
> on all other nodes.
>
>
> --
>
>   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.atWWW: http://info.tuwien.ac.at/**
> theochem/ 
> --**--**
> --
> __**_
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> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/**
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Re: [Wien] running k-point parallel across nodes

[Oliver Albertini]

I enabled the path through ssh. In /etc/ssh/sshd_config:

added PermitUserEnvironment = yes

and added the file ~/.ssh/environment with
PATH=/usr/bin/WIEN2k/13 in it. Now the following error appears on the
remote node, the local node runs fine:


Error in LAPW1
 'INILPW' - can't open definition file
^O��^@^@^@^@^@^@^@^A^O��`�^O���^M ^@^P^@| R^P
 'LAPW1' - INILPW aborted unsuccessfully.



On Wed, Oct 16, 2013 at 1:19 PM, Laurence Marks wrote:

> It may be that you need to add
> export PATH=$WIENROOT:$PATH
>
> You are going in the right direction, but since I don't have ksh I can
> only guess. Someone else may know (Europe perhaps asleep now).
>
> On Wed, Oct 16, 2013 at 3:15 PM, Oliver Albertini 
> wrote:
> > userconfig does not do anything for ksh, besides print a to-do list:
> >
> > !!!  You are using neither csh, tcsh nor bashrc as your default   !!!
> >  shell. You will have to configure your system by hand
> >
> >  *) add WIEN2k-directory to your seach-path
> >  *) install aliases
> >  *) set environment variable EDITOR to your prefered editor
> >  *) set environment variable SCRATCH to your prefered scratch
> > path, to use the working directory set SCRATCH to "./"
> >  *) set environment variable WIENROOT to your WIEN root directory
> >  *) set environment variable W2WEB_CASE_BASEDIR to your WIEN cases
> > directory
> >  *) set the "stacksize" to unlimited
> >  *) set LD_LIBRARY_PATH (if necessary)
> >  *) if you will be using parallel execution using rsh: edit your
> > ~/.rhosts file such that rlogin logs you on to the
> > selected systems without asking for a password
> > using ssh: generate keys (ssh_keygen) and distribute public key
> > Eventually you may have to ask your system administrator
> >
> > In ksh, the startup script for log-in is .profile, where I had put these
> > lines:
> >
> >
> PATH=/usr/bin:/etc:/usr/sbin:/usr/ucb:$HOME/bin:/usr/bin/X11:/sbin:/usr/vacpp/bin:/usr/bin/WIEN2k/13:/home/oliver/scripts:.
> > export WIEN_MPIRUN='poe _EXEC_ -procs _NP_'
> > export WIENROOT=/usr/bin/WIEN2k/13
> > export PATH
> > export W2WEB_CASE_BASEDIR=/home/oliver/data/wiendir
> > export SCRATCH=./
> > export EDITOR=vim
> > if [ -f $HOME/.kshrc -a -r $HOME/.kshrc ]; then
> > ENV=$HOME/.kshrc# set ENV if there is an rc file
> > export ENV
> > fi
> >
> > and in .kshrc (for all new shells, not just log-in) I also have the same
> > variable settings, minus the if statement.
> >
> > But it seems that the non-interactive shell receives a different path:
> >
> > $ ssh stblade02 exec /usr/bin/ksh < echo_path.sh
> >
> /usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/java5/jre/bin:/usr/java5/bin
> >
> >
> >
> >
> > On Wed, Oct 16, 2013 at 11:00 AM, Laurence Marks <
> l-ma...@northwestern.edu>
> > wrote:
> >>
> >> You have to make sure that the executables path is known on the other
> >> nodes, It looks like you are using ksh (I am not very familiar with
> >> it) so you need to have appropriate lines in the initialization files
> >> ( .kshrc ??? as a guess) to set this up. The script .userconfig does
> >> this for bash/csh, not sure about ksh (never tried).
> >>
> >> On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini 
> >> wrote:
> >> > Hello,
> >> >
> >> > To run k-point parallel across different nodes, is it enough to simply
> >> > have
> >> > w2k installed on all the nodes along with pw-less ssh? I have pw-less
> >> > ssh
> >> > working among the nodes, but when I try to run another kpoint on
> another
> >> > node, the shell cannot find the executables:
> >> >
> >> > $ x lapw1 -p
> >> > starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013
> >> > ->  starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013
> >> > running LAPW1 in parallel mode (using .machines)
> >> > 2 number_of_parallel_jobs
> >> > [1] 4653272
> >> > [2] 3605022
> >> > ksh: lapw1c:  not found.
> >> > ksh: fixerror_lapw:  not found.
> >> > ksh: /home/oliver/data/wiendir/benchmark/test_case:  not found.
> >> > ksh: lapw1c:  not found.
> >> > ksh: fixerror_lapw:  not found.
> >> > [2]  - Done ( ( $remote $machine[$p]  ...
> >> > [1]  + Do

Re: [Wien] running k-point parallel across nodes

[Oliver Albertini]

userconfig does not do anything for ksh, besides print a to-do list:

!!!  You are using neither csh, tcsh nor bashrc as your default   !!!
 shell. You will have to configure your system by hand

 *) add WIEN2k-directory to your seach-path
 *) install aliases
 *) set environment variable EDITOR to your prefered editor
 *) set environment variable SCRATCH to your prefered scratch
path, to use the working directory set SCRATCH to "./"
 *) set environment variable WIENROOT to your WIEN root directory
 *) set environment variable W2WEB_CASE_BASEDIR to your WIEN cases
directory
 *) set the "stacksize" to unlimited
 *) set LD_LIBRARY_PATH (if necessary)
 *) if you will be using parallel execution using rsh: edit your
~/.rhosts file such that rlogin logs you on to the
selected systems without asking for a password
using ssh: generate keys (ssh_keygen) and distribute public key
Eventually you may have to ask your system administrator

In ksh, the startup script for log-in is .profile, where I had put these
lines:

PATH=/usr/bin:/etc:/usr/sbin:/usr/ucb:$HOME/bin:/usr/bin/X11:/sbin:/usr/vacpp/bin:/usr/bin/WIEN2k/13:/home/oliver/scripts:.
export WIEN_MPIRUN='poe _EXEC_ -procs _NP_'
export WIENROOT=/usr/bin/WIEN2k/13
export PATH
export W2WEB_CASE_BASEDIR=/home/oliver/data/wiendir
export SCRATCH=./
export EDITOR=vim
if [ -f $HOME/.kshrc -a -r $HOME/.kshrc ]; then
ENV=$HOME/.kshrc# set ENV if there is an rc file
export ENV
fi

and in .kshrc (for all new shells, not just log-in) I also have the same
variable settings, minus the if statement.

But it seems that the non-interactive shell receives a different path:

$ ssh stblade02 exec /usr/bin/ksh < echo_path.sh
/usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/java5/jre/bin:/usr/java5/bin




On Wed, Oct 16, 2013 at 11:00 AM, Laurence Marks
wrote:

> You have to make sure that the executables path is known on the other
> nodes, It looks like you are using ksh (I am not very familiar with
> it) so you need to have appropriate lines in the initialization files
> ( .kshrc ??? as a guess) to set this up. The script .userconfig does
> this for bash/csh, not sure about ksh (never tried).
>
> On Wed, Oct 16, 2013 at 12:51 PM, Oliver Albertini 
> wrote:
> > Hello,
> >
> > To run k-point parallel across different nodes, is it enough to simply
> have
> > w2k installed on all the nodes along with pw-less ssh? I have pw-less ssh
> > working among the nodes, but when I try to run another kpoint on another
> > node, the shell cannot find the executables:
> >
> > $ x lapw1 -p
> > starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013
> > ->  starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013
> > running LAPW1 in parallel mode (using .machines)
> > 2 number_of_parallel_jobs
> > [1] 4653272
> > [2] 3605022
> > ksh: lapw1c:  not found.
> > ksh: fixerror_lapw:  not found.
> > ksh: /home/oliver/data/wiendir/benchmark/test_case:  not found.
> > ksh: lapw1c:  not found.
> > ksh: fixerror_lapw:  not found.
> > [2]  - Done ( ( $remote $machine[$p]  ...
> > [1]  + Done ( ( $remote $machine[$p]  ...
> >  stblade01(1) 0.000u 0.000s 0.1 0.00%  0+0k 0+0io 0pf+0w
> >  stblade02(1) 0.000u 0.000s 0 0.00%  0+0k 0+0io 0pf+0w
> > test_case.scf1_1: A file or directory in the path name does not exist.
> >Summary of lapw1para:
> >stblade01 k=1 user=0  wallclock=6
> >stblade02 k=1 user=0  wallclock=0
> > 0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w
> >
> >
> > .machines:
> > 1:stblade01
> > 1:stblade02
> >
> > Sincerely,
> >
> > Oliver
> >
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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[Wien] running k-point parallel across nodes

[Oliver Albertini]

Hello,

To run k-point parallel across different nodes, is it enough to simply have
w2k installed on all the nodes along with pw-less ssh? I have pw-less ssh
working among the nodes, but when I try to run another kpoint on another
node, the shell cannot find the executables:

$ x lapw1 -p
starting parallel lapw1 at Wed Oct 16 10:48:53 PDT 2013
->  starting parallel LAPW1 jobs at Wed Oct 16 10:48:53 PDT 2013
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
[1] 4653272
[2] 3605022
ksh: lapw1c:  not found.
ksh: fixerror_lapw:  not found.
ksh: /home/oliver/data/wiendir/benchmark/test_case:  not found.
ksh: lapw1c:  not found.
ksh: fixerror_lapw:  not found.
[2]  - Done ( ( $remote $machine[$p]  ...
[1]  + Done ( ( $remote $machine[$p]  ...
 stblade01(1) 0.000u 0.000s 0.1 0.00%  0+0k 0+0io 0pf+0w
 stblade02(1) 0.000u 0.000s 0 0.00%  0+0k 0+0io 0pf+0w
test_case.scf1_1: A file or directory in the path name does not exist.
   Summary of lapw1para:
   stblade01 k=1 user=0  wallclock=6
   stblade02 k=1 user=0  wallclock=0
0.1u 0.1s 0:02 8% 0+0k 0+0io 0pf+0w


.machines:
1:stblade01
1:stblade02

Sincerely,

Oliver
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Re: [Wien] Segmentation fault in f7splt (lapw2)

[Oliver Albertini]

Optimization level may also be a factor. It's hard to say what the
difference in compilation is for instance -O0 -> -O3 -> -O5. It is
interesting to note that the seg fault occurs for both of us in f7splt
which (I believe) is a part of the code that calculates the relative
occupation of the f orbitals. I was calculating TiC when I saw that error,
a system where I would not expect that code to be used. I think there are
many 'unnoticed' bugs with these optimizations. For instance, compiling
lapack: -O0 complies with IEEE NaN specs, while -O3 does not. But then
again, it may just be a pwr5 issue.

Maybe try pwr3 -O5, pwr3 -O3, pwr5 -O3, or pwr5 -O0.


On Mon, Oct 7, 2013 at 9:55 AM, Pavel Ondračka wrote:

> Oliver Albertini píše v Po 07. 10. 2013 v 07:56 -0700:
> > I had the same problem when I used the wrong -qarch. I had to specify
> > pwr7 and the default from siteconfig is pwr5. If you want to find out
> > the system architecture issue the prtconf command.
> >
> Dear Oliver,
>
> thank for advice, however prtconf reports: "Processor Type:
> PowerPC_POWER5" so I should be probably fine with -qarch=pwr5, also it's
> kinda strange that you fixed this by setting pwr7. I thought that those
> optimization flags were forward compatible...
>
> For example: IBM docs I've just googled states that -qarch=pwr3
> "Produces object code containing instructions that will run on the
> POWER5, POWER5+, POWER6, or POWER7 hardware platforms"
>
> So IMHO compiling with -qarch=pwr5 for pwr7 shouldn't break anything
> unless some other weird stuff is going on.
>
> Best regards
> Pavel Ondračka
>
> > On Oct 7, 2013 3:00 AM, "Pavel Ondračka" 
> > wrote:
> > Dear WIEN2k mailing list,
> >
> > this is a follow up to thread "compilation problems on AIX
> > with xlf90".
> > I've finally managed to compile WIEN2k_13 on AIX 5.3,
> > however I'm now getting a segfault when running lapw2.
> >
> > Segmentation fault in f7splt at line 51 in file "" ($t1)
> > could not read "f7splt.f"
> > (dbx) where
> > f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm
> > =
> > 0.0028448010014590045, num = 1, coord = ' ', dmat =
> > (...)), line 51
> > in "f7splt.f"
> > csplit(0xfd8f50c, 0xfd8f510,
> > 0xfd8a718,
> > 0xfd8976c, 0xfd8f67c, 0x11023fe30,
> > 0x110250590,
> > 0x110260cf0), line 78 in "csplit.f"
> > l2main(0xfffe340, 0xfffdb84,
> > 0xfffe518,
> > 0x1101ac4b0, 0x11b88, 0xfffdb80,
> > 0xfffdb90,
> > 0xfffdc48), line 1313 in "l2main_tmp_.F"
> > lapw2(), line 605 in "lapw2_tmp_.F"
> >
> > The corresponding lines looks like this:
> > 51  dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ &
> > 52  blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ &
> > 53
> >
> alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+
> > &
> > 54
> >
> blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3)
> > ) / mult
> >
> > Going through all the variables shows suspicious value of ipip
> > =
> > -2147483648, which is used as array index for pi12lo an pe12lo
> > causing
> > the segfault.
> > By grepping through SRC_lapw2 directory I can see, that all
> > other
> > subroutines which use ipip do something like this:
> > $grep "ipip=" *
> > csplit.f: ipip=max(ilo(l),1)
> > d5splt.f: ipip=max(ilo(2),1)
> > p3splt.f: ipip=max(ilo(1),1)
> >
> > I'm wondering if there is some similar initialization
> > statement missing
> > in f7splt.f and what should be ipip set to?
> >
> > Also I hope this isn't just some result of my inexperienced
> > efforts to
> > make WIEN compile on ancient AIX 5.3 or some other bad
> > configuration.
> >
> > Best regards
> > Pavel Ondračka
> >
> > ___
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> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/ma

Re: [Wien] Segmentation fault in f7splt (lapw2)

[Oliver Albertini]

I had the same problem when I used the wrong -qarch. I had to specify pwr7
and the default from siteconfig is pwr5. If you want to find out the system
architecture issue the prtconf command.
On Oct 7, 2013 3:00 AM, "Pavel Ondračka"  wrote:

> Dear WIEN2k mailing list,
>
> this is a follow up to thread "compilation problems on AIX with xlf90".
> I've finally managed to compile WIEN2k_13 on AIX 5.3,
> however I'm now getting a segfault when running lapw2.
>
> Segmentation fault in f7splt at line 51 in file "" ($t1)
> could not read "f7splt.f"
> (dbx) where
> f7splt(alm = (...), blm = (...), clm = (...), mult = 2, uenorm =
> 0.0028448010014590045, num = 1, coord = ' ', dmat = (...)), line 51
> in "f7splt.f"
> csplit(0xfd8f50c, 0xfd8f510, 0xfd8a718,
> 0xfd8976c, 0xfd8f67c, 0x11023fe30, 0x110250590,
> 0x110260cf0), line 78 in "csplit.f"
> l2main(0xfffe340, 0xfffdb84, 0xfffe518,
> 0x1101ac4b0, 0x11b88, 0xfffdb80, 0xfffdb90,
> 0xfffdc48), line 1313 in "l2main_tmp_.F"
> lapw2(), line 605 in "lapw2_tmp_.F"
>
> The corresponding lines looks like this:
> 51  dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ &
> 52  blm(j)*conjg(blm(i))*uenorm+clm(j)*conjg(clm(i))+ &
> 53
> alm(j)*conjg(clm(i))*pi12lo(ipip,3)+clm(j)*conjg(alm(i))*pi12lo(ipip,3)+
> &
> 54
> blm(j)*conjg(clm(i))*pe12lo(ipip,3)+clm(j)*conjg(blm(i))*pe12lo(ipip,3)
> ) / mult
>
> Going through all the variables shows suspicious value of ipip =
> -2147483648, which is used as array index for pi12lo an pe12lo causing
> the segfault.
> By grepping through SRC_lapw2 directory I can see, that all other
> subroutines which use ipip do something like this:
> $grep "ipip=" *
> csplit.f: ipip=max(ilo(l),1)
> d5splt.f: ipip=max(ilo(2),1)
> p3splt.f: ipip=max(ilo(1),1)
>
> I'm wondering if there is some similar initialization statement missing
> in f7splt.f and what should be ipip set to?
>
> Also I hope this isn't just some result of my inexperienced efforts to
> make WIEN compile on ancient AIX 5.3 or some other bad configuration.
>
> Best regards
> Pavel Ondračka
>
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Re: [Wien] wien2k installation problem on IBM Power 7

[Oliver Albertini]

Hello Jianxin,

The qmix8.F error was still present when I compiled version 13 on AIX 7.1.
I also changed these manually.

With version 14 of xlf90, I did not see the loop error that you mentioned,
however, I did see it with version 11 of xlf90 on AIX 6.1. I did not use
-qalign or -qstrict. Maybe try without these? Also I recommend using the
most aggressive optimization, O5. Testing the benchmark in serial it seems
to have a significant benefit.

The '&' issue is still present in W2k13 for the SRC_hf files (several). I
added these manually.

There are several other issues getting W2k to run in the AIX environment. A
standard linux bc command and sleep command, for example. These can be
installed with rpms. There is an issue with ESSL/Lapack naming of libraries
that affects the mixer, so you should link lapack first (for the mixer
only).

Oliver


On Wed, Jul 31, 2013 at 9:52 PM, Gavin Abo  wrote:

>  Try changing
>
> (/1:nr/)
>
> to
>
> (/ (i,i=1,nr) /)
>
> I believe the later is a more standard equivalent syntax.
>
>
> On 7/31/2013 9:15 PM, Zhu, Jianxin wrote:
>
> Hi Peter and Wien2k Users,
>
>  When I install wien2k on a IBM Power 7 unit with xlf90_r etc., I see the
> following compilation errors ---
>
>  1. In the more recent version like 12.1, a qmix8.F and SRC_hf folder are
> added to the package
>
>  For qmix8.F, the error comes at lines like
>
> write(21,2121),XUSE,' due to touching spheres'
>
>  So I manually changed it to
> write(21,2121) XUSE,' due to touching spheres'
>
>  2. In the subdirectory of SRC_hf, the symptom of the error is
>
>  xlf90_r -O3 -qalign -qstrict -q64 -qarch=auto -c calc_rhovalvxsl_tmp_.F
> "calc_rhovalvxsl_tmp_.F", line 25.48: 1515-019 (S) Syntax is incorrect.
>
> corresponding to the source line
>
>  r(1:nr) = r0(iat)*exp(dx(iat)*(dble((/1:nr/))-1d0))
>
>  I know that this way of coding is quite simpler but is not necessarily
> application to all compilers.
> For IBM XLF, can you suggest some option to recognize the above coding
> style?
> Otherwise, I will have to change it manually to a do-loop.
>
>  Also, for the continuation of one line, for some executable statements,
> I need to provide a second "&" sign like
>
>  if ((nonself .eqv. .false.) .and. (diaghf .eqv. .false.)) &
>write(21,'(":CCESUM: ",1x,f22.9,3X,"(Ry)")') ccesum
>
>  --->
>
>  if ((nonself .eqv. .false.) .and. (diaghf .eqv. .false.)) &
>&write(21,'(":CCESUM: ",1x,f22.9,3X,"(Ry)")') ccesum
>
>  There are a lot of places ,where I have to do this.
> Is there a simple option for me to avoid manually changing the code?
>
>  Thanks for sharing your experience.
>
>  Cheers,
>
>  Jianxin
>
>
>
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Re: [Wien] compilation problems on AIX with xlf90

[Oliver Albertini]

I have used version xlf90 version 11 on AIX 6.1 and xlf90 version 14 on
7.1. So, it seems like something that they have fixed.
This:
http://www-01.ibm.com/support/docview.wss?uid=swg1IY52183

is about the -qfloat option. That is related to version 8 so is likely not
to help.

http://forum.abinit.org/viewtopic.php?f=2&t=1884

Seems to show the same issue with version 10.1. You might want to try
updating xlf90 to the latest 'fix' on the ibm site:

http://www.ibm.com/support/fixcentral/swg/quickorder?parent=ibm~Rational&product=ibm/Rational/XL+Fortran+Compiler&release=10.1.0.13&platform=AIX&function=fixId&fixids=xlf.10.1.0.13.aix51-61.jun2011.ptf&includeRequisites=1&includeSupersedes=0&downloadMethod=http&source=fc


On Thu, Oct 3, 2013 at 10:14 AM, Pavel Ondračka wrote:

> Dear Oliver,
>
> I'm on AIX Version 5.3
>
> xlf90 -qversion reports
> IBM XL Fortran Enterprise Edition V10.1 for AIX
> Version: 10.01..
>
> My compiler options are:
> -O5 -qarch=pwr5 -q64 -qextname=flush,w2k_catch_signal
>
> Pavel
>
> Oliver Albertini píše v Čt 03. 10. 2013 v 09:17 -0700:
> > Dear Pavel,
> >
> >
> > I have compiled W2k13 on AIX 7.1, but never saw that error. There were
> > other compilation errors, however. What is your version of AIX and
> > compilation options?
> >
> >
> > Oliver
> >
> >
> > On Thu, Oct 3, 2013 at 3:49 AM, Pavel Ondračka
> >  wrote:
> > Dear WIEN2k list,
> >
> > I'm trying to compile WIEN2k_13.1 on AIX with xlf90 compiler
> > and I'm
> > getting lots of those errors:
> > (S) Expression or initial value must be evaluated at compile
> > time.
> >
> > Those are originating from expressions like this:
> > PARAMETER (PI=4D0*DATAN(1D0))
> >
> > I can fix this by replacing the expression with numerical
> > representation:
> > PARAMETER (PI=3.14159265358979323D0)
> > however there are many of those errors and I'm wondering if
> > there is any
> > better way to fix this?
> >
> > Best regards
> > Pavel Ondračka
> >
> > ___
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> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> >
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Re: [Wien] compilation problems on AIX with xlf90

[Oliver Albertini]

Dear Pavel,

I have compiled W2k13 on AIX 7.1, but never saw that error. There were
other compilation errors, however. What is your version of AIX and
compilation options?

Oliver


On Thu, Oct 3, 2013 at 3:49 AM, Pavel Ondračka wrote:

> Dear WIEN2k list,
>
> I'm trying to compile WIEN2k_13.1 on AIX with xlf90 compiler and I'm
> getting lots of those errors:
> (S) Expression or initial value must be evaluated at compile time.
>
> Those are originating from expressions like this:
> PARAMETER (PI=4D0*DATAN(1D0))
>
> I can fix this by replacing the expression with numerical
> representation:
> PARAMETER (PI=3.14159265358979323D0)
> however there are many of those errors and I'm wondering if there is any
> better way to fix this?
>
> Best regards
> Pavel Ondračka
>
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[Wien] xcrysden

[Oliver Albertini]

Dear W2k,

I have been running W2k on an AIX server which does not have xcrysden
installed. I have been able to display 2d charge/spin density plots by
running lapw5 and then scp case.rho, case.struct, and case.output5 to my
local machine which has xcrysden.

However, to do 3d density plots locally (calculate & render), what
files/executables are needed? It seems like xcrysden runs 'x lapw5' for a
number of slices then builds the 3d image.

If anyone knows a solution or possible workaround for this, please let me
know.

Thanks,

Oliver Albertini
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Re: [Wien] Blank Case.inM for min.position

[Oliver Albertini]

You should run x pairhess -copy before the min_lapw. Then if you change
something in case.inM (like fixing atomic positions) run x pairhess -copy
again.
On May 25, 2013 7:38 AM, "Seyyed Mojtaba Zareii (Alavi Sadr)" <
smojtaba.zar...@gmail.com> wrote:

> Hi dear wien2k users
> I want to execute “mini.positions” program to obtain the equilibrium
> Wyckoff atomic positions (relaxation). I followed the following steps
> before executing “mini.positions”:
> 1-  Create case.struct file.
> 2-  Run initialization
> 3-  Run scf  in Terminal to evaluate FGL on each atoms as : “run_lapw
> –fc 1.0 –ec 0.0001 –in1ef”
> Once SCF calculations finished, I looked for the FGL values on each
> atoms (in case.scf or Analyse) and concluded that the forces (FGL) on
> some atoms are more than 5 mRy/bohr and hence it is necessary to run
> “min_lapw” program (“mini.positions”) for my compound. Everything is
> Okay to here.
> However, when I wanted to run “min_lapw” program, Case.inM file was
> blank and therefore
> min –j ‘run_lapw –I –i 1000 –fc 1.0 –ec 0.0001’
> was stopped with error messaage immediately.  I think the problem
> originated from the blank case.inM file, and I do not know why it is
> blank while it should be created automatically.
>
> Could anyone please help me to solve this problem?
> Thank you
> Zareii
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Re: [Wien] Error in SCF cycle of TB-mBJ

[Oliver Albertini]

 Try changing DWORK(:) and CWORK(:) to DWORK(*) and CWORK(*) inside
SRC_lapw0/vresp.F and fft_modules.F

This will make it match with the definitions in fftpack_helpers.f, as
suggested by Gavin:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017527.html

If you are properly defining FFTW3 then you should only have to change this
in the corresponding section of fft_modules.F.


On Thu, May 16, 2013 at 5:44 PM, Isao Ohkubo  wrote:

> Dear Wien2k users and developers,
>
> ** **
>
> I am a new user of Wien2k package. I am working with wien2k 12.01 version
> on ubuntu 12.04, 32 bit version. As complier, Intel composer XE 2013 is
> employed. I am trying to set up a TB-mBJ calculation. During SCF
> calculation (SrTiO3), I also got following error massages in lapw0, which
> is previously reported in the mailing list.
>
> ** **
>
> -
>
> hup: Command not found.
>
> LAPW0 END
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> Image  PCRoutineLineSource
> 
>
> ** **
>
> lapw0  0804BD7B c3fft_1_   119
> fftpack_helpers.f
>
> lapw0  08058188 fftpack_mp_c3fft_  397
> fft_modules.F
>
> lapw0  080D01FC vresp_ 106  vresp.F***
> *
>
> lapw0  080E482B xcpot3_147  xcpot3.F**
> **
>
> lapw0  080AB861 MAIN__ 1935  lapw0.F**
> **
>
> lapw0  0804A624 Unknown   Unknown  Unknown
> 
>
> libc.so.6  4154C4D3 Unknown   Unknown  Unknown
> 
>
> ** **
>
> >   stop error
>
> --
>
> ** **
>
> According to the following mailing lists,
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07174.html*
> ***
>
> ** **
>
> fftpack library does not work well. Instead of fftpack, fftw3 were
> downloaded and installed as described in wien2k users guide (p190).
> However, unfortunately, following similar error massages appear.
>
> ** **
>
> --
>
> hup: Command not found.
>
> LAPW0 END
>
> forrtl: severe (174): SIGSEGV、segmentation fault occurred
>
> Image  PCRoutineLine
> Source
>
>  
>
> lapw0  080E3A7B  c3fft_1_  170  zfft3d.f
>
> lapw0  0804ACB8  fftpack_mp_c3fft_ 397  fft_modules.F*
> ***
>
> lapw0  080C2D2C  vresp_106  vresp.F
>
> lapw0  080D735B  xcpot3_   147  xcpot3.F
>
> lapw0  0809E391  MAIN__   1935  lapw0.F
>
> lapw0  0804A624  Unknown   Unknown  Unknown
>
> libc.so.6  4154C4D3  Unknown   Unknown  Unknown
>
> ** **
>
> >   stop error
>
> --
>
> ** **
>
> Can someone tell me how to solve this error?
>
> ** **
>
> Thank you very much in advance.
>
> ** **
>
> Isao Ohkubo
>
> 
>
> Isao Ohkubo
>
> National Institute for Materials Science (NIMS)
>
> WPI Research Center,
>
> International Center for Materials Nanoarchitectioncs (MANA)
>
> Inorganic Nanostructures Unit, Atomic Network Materials Group
>
> E-mail: ohkubo.i...@nims.go.jp
>
> ** **
>
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Re: [Wien] why no case.vector prouduced by run_lapw or x lapw1?

[Oliver Albertini]

case.in5 is created by the user. You can get one in the UG TiC example.

Check the scratch directory if you don't see case.vector:

ls $SCRATCH




On Tue, May 7, 2013 at 5:35 AM, Bing Zhou  wrote:

> Dear all,
> I am running WIEN2k on a new cluster now, however, when I tried to plot
> electron density, there is neither case.in5 or case.vector file produced by
> "x lapw1" and "run_lapw".
> Could you please help me out with the electron density plotting procedure?
> Many thanks!
> Bing
>
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Re: [Wien] MPI Problem

[Oliver Albertini]

Thanks to you both for the suggestions. The OS was recently updated beyond
those versions mentioned in the link (now 6100-08).

Adding the iostat statement to all the errclr.f files prevents the program
from stopping altogether although error messages sill appear in the output:

STOP  LAPW0 END
STOP  LAPW0 END
STOP  LAPW0 END
STOP  LAPW0 END
STOP  LAPW0 END
STOP LAPW1 - Error
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPW1 - Error
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP LAPW2 - FERMI; weighs written
STOP  LAPW2 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  SUMPARA END
STOP LAPW2 - FERMI; weighs written
STOP  LAPW2 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  SUMPARA END
STOP  CORE  END
STOP  CORE  END
STOP  MIXER END


which are more prevalent when using higher processor counts. After
completing a few runs with more processors, the times have continually
increased:

real6m43.33s


user6m19.18sserial


sys 0m13.59s





real10m36.03s


user1m4.68s   2proc


sys 0m47.79s





real11m11.25s


user1m5.24s 4proc


sys 0m52.17s





real11m39.17s


user1m6.18s8proc


sys 1m10.65s





real14m31.16s


user1m7.95s   16proc


sys 2m7.63s

After looking into various IBM Parallel Operating Environment (poe)
environmental variables (MP_SHARED_MEMORY,MP_IO_BUFFER_SIZE,MP_EAGER_LIMIT)
it seems like none of them are improving performance. Any ideas why this is
getting slower?


On Thu, May 2, 2013 at 8:49 PM, Gavin Abo  wrote:

>
>  STOP  LAPW0 END
>> "inilpw.f", line 233: 1525-142 The CLOSE statement on unit 200 cannot be
>> completed because an errno value of 2 (A file or directory in the path name
>> does not exist.) was received while closing the file.  The program will
>> stop.
>> STOP  LAPW1 END
>>
> If this is on operating system AIX 6.1 [http://zeus.theochem.tuwien.**
> ac.at/pipermail/wien/2013-**March/018560.html],
> the following link mentions that a fix might be needed for some release
> levels:
>
> http://www-01.ibm.com/support/**docview.wss?uid=isg1IZ23555
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[Wien] MPI Problem

[Oliver Albertini]

Dear W2K,

On an AIX 560 server with 16 processors, I have been running scf for NiO
supercell (2x2x2) in serial as well as MPI parallel (one kpoint). The
serial version runs fine. When running in parallel, the following error
appears:

STOP LAPW2 - FERMI; weighs written
"errclr.f", line 64: 1525-014 The I/O operation on unit 99 cannot be
completed because an errno value of 2 (A file or directory in the path name
does not exist.) was received while opening the file.  The program will
stop.

A similar error that appears which does not stop the program is the
following:

STOP  LAPW0 END
"inilpw.f", line 233: 1525-142 The CLOSE statement on unit 200 cannot be
completed because an errno value of 2 (A file or directory in the path name
does not exist.) was received while closing the file.  The program will
stop.
STOP  LAPW1 END


The second error is always there, while the former only appears with more
than 2 (4,8 or 16) processors. Running the scf in serial took ~6.5 minutes,
in parallel with two processors ~9.5 minutes. The problem occurs regardless
of MPI/USER_REMOTE set to 0 or 1.


My compile options:

FC = xlf90
MPF = mpxlf90
CC = xlc -q64
FOPT =  -O5 -qarch=pwr6 -q64 -qextname=flush:w2k_catch_signal
FPOPT =  -O5 -qarch=pwr6 -q64 -qfree=f90
-qextname=flush:w2k_catch_signal:fftw_mpi_execute_dft
#DParallel = '-WF,-DParallel'
FGEN = $(PARALLEL)
LDFLAGS = -L /lapack-3.4.2/ -L /usr/lpp/ppe.poe/lib/ -L /usr/local/lib -I
/usr/include -q64 -bnoquiet
R_LIBS = -llapack -lessl -lfftw3 -lm -lfftw3_essl_64
RP_LIBS = $(R_LIBS) -lpessl -lmpi -lfftw3_mpi

WIEN_MPI_RUN='poe _EXEC_ -procs _NP_'

.machines and host.list attached.

As always, any advice on this matter would be great,

Oliver Albertini


host.list
Description: Binary data


.machines
Description: Binary data
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Re: [Wien] error in scf run

[Oliver Albertini]

That actually looks OK. the hup statement is not a problem:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-April/014484.html


On Wed, Apr 24, 2013 at 2:42 AM, wasim raja Mondal
wrote:

> Dear wien2k expert,
>
> I have installed wien2k version 12.1 in ubuntu system succesfully  with no
> error in compilation.
> I am running TiC example. I am getting this error in scf running.
>
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 2ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 3ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 4ETEST: .109225475000   CTEST: .4629260
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 5ETEST: .08167572   CTEST: .1775404
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 6ETEST: .01945637   CTEST: .1804727
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 7ETEST: .002694625000   CTEST: .0759627
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 8ETEST: .00308164   CTEST: .0208062
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 9ETEST: .00033836   CTEST: .0072849
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 1 1 1
>
> >   stop
>
>
> regards
> wasim
>
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>
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Re: [Wien] AIX PBE(?) error

[Oliver Albertini]

Dear Wien2k users,

The problem on AIX was that in the file SRC_lapw0/xcpot3.F there is a line

CALL PWXAD4(IFFT1,IFFT2,IFFT3_g,TVEC,AM)

The IFFT3_g goes into the call as a non-zero integer, but since it is
declared as

integer(C_INTPTR_T) :: ifft3_g in fft_modules.F, I believe AIX does
something strange and in the routine pwxad4 it becomes a zero, with many
NaNs as a result.

So the general solution as suggested by Dr. Blaha is to declare a new
integer in xcpot3.F called IFFT3_g1

then replace the above call with

IFFT3_g1=IFFT3_g
CALL PWXAD4(IFFT1,IFFT2,IFFT3_g1,TVEC,AM)

This works for me.

Sincerely,

Oliver Albertini



On Wed, Apr 3, 2013 at 5:57 AM, Luis Ogando  wrote:

> Dear Prof. Blaha, Albertini and Wien2k community,
>
> I am facing the same problem described by Prof. Albertine (in a
> IBM/AIX/XLF system, LSDA calculations go without error, but PBE ones fail).
> I am obviously very interested in solving this. If you have any news,
> please comment. If you need any information, please ask.
>All the best,
> Luis
>
>
>
>
>
> 2013/3/29 Peter Blaha 
>
>> Seems to be a problem in lapw0 and the interstital XC-potential.
>>
>> Could be due to the FFT-routines (but LDA works ??), otherwise it seems
>> that
>> the gradients are not calculated properly.
>>
>> Are you using -DFFTW2 or 3 or the default fftpack routines ?
>>
>> Probably one has to put some printing-debug statements into xcpot3 or
>> vxclm2 or pwxad4/5.f
>>
>> Am 29.03.2013 20:39, schrieb Oliver Albertini:
>>
>>> The case.vsp file looks similar for both (similar magnitudes). The PBE
>>> case.output0 file has a lot of NaN:
>>>
>>> SELECTED FOURIERCOEFF. OF V-XC
>>>0  0  0   NaNQ0.0E+00NaNQ
>>>  0.0E+00
>>>0  0  1   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0  2   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0  3   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0  4   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0  5   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0  6   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0  7   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0  8   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0  9   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 10   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 11   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 12   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 13   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 14   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 15   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 16   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 17   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 18   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 19   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 20   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 21   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 22   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 23   NaNQ   NaNQNaNQ
>>> NaNQ
>>>0  0 24   NaNQ   NaNQNaNQ
>>> NaNQ
>>>
>>> The case.output1 files again seem similar, but for PBE, it has NaN under
>>> "WARPING="
>>>
>>>
>>> On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha <
>>> pbl...@theochem.tuwien.ac.at 
>>> <mailto:pblaha@theochem.**tuwien.ac.at>>
>>> wrote:
>>>
>>> If LDA works, but PBE does not, the problem must be in lapw0.
>>>
>>> Compare  case.output0 (and case.vsp) after twox lapw0
>>> runs, one with LDA, the other with PBE.
>>> The files must be "similar", but I expect some severe differences,
>>> since you seem to get no eigenvalues in case.output1 (again compare
>>> these
>>> file in an lda-gga calculatio

Re: [Wien] AIX PBE(?) error

[Oliver Albertini]

The case.vsp file looks similar for both (similar magnitudes). The PBE
case.output0 file has a lot of NaN:

SELECTED FOURIERCOEFF. OF V-XC
  0  0  0   NaNQ0.0E+00NaNQ0.0E+00
  0  0  1   NaNQ   NaNQNaNQ   NaNQ
  0  0  2   NaNQ   NaNQNaNQ   NaNQ
  0  0  3   NaNQ   NaNQNaNQ   NaNQ
  0  0  4   NaNQ   NaNQNaNQ   NaNQ
  0  0  5   NaNQ   NaNQNaNQ   NaNQ
  0  0  6   NaNQ   NaNQNaNQ   NaNQ
  0  0  7   NaNQ   NaNQNaNQ   NaNQ
  0  0  8   NaNQ   NaNQNaNQ   NaNQ
  0  0  9   NaNQ   NaNQNaNQ   NaNQ
  0  0 10   NaNQ   NaNQNaNQ   NaNQ
  0  0 11   NaNQ   NaNQNaNQ   NaNQ
  0  0 12   NaNQ   NaNQNaNQ   NaNQ
  0  0 13   NaNQ   NaNQNaNQ   NaNQ
  0  0 14   NaNQ   NaNQNaNQ   NaNQ
  0  0 15   NaNQ   NaNQNaNQ   NaNQ
  0  0 16   NaNQ   NaNQNaNQ   NaNQ
  0  0 17   NaNQ   NaNQNaNQ   NaNQ
  0  0 18   NaNQ   NaNQNaNQ   NaNQ
  0  0 19   NaNQ   NaNQNaNQ   NaNQ
  0  0 20   NaNQ   NaNQNaNQ   NaNQ
  0  0 21   NaNQ   NaNQNaNQ   NaNQ
  0  0 22   NaNQ   NaNQNaNQ   NaNQ
  0  0 23   NaNQ   NaNQNaNQ   NaNQ
  0  0 24   NaNQ   NaNQNaNQ   NaNQ


The case.output1 files again seem similar, but for PBE, it has NaN under
"WARPING="


On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha
wrote:

> If LDA works, but PBE does not, the problem must be in lapw0.
>
> Compare  case.output0 (and case.vsp) after twox lapw0
> runs, one with LDA, the other with PBE.
> The files must be "similar", but I expect some severe differences,
> since you seem to get no eigenvalues in case.output1 (again compare these
> file in an lda-gga calculation.)
>
> Am 29.03.2013 18:14, schrieb Oliver Albertini:
>
>> Hello,
>>
>> After running some successful cases for NiO, I tried to run the Userguide
>> example of TiC. I set it up according to the guide.
>>
>> # run_lapw
>> hup: Command not found.
>> STOP  LAPW0 END
>> STOP  LAPW1 END
>> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
>> input found the invalid digit '.' in the input file.  The program will
>> recover by assuming a zero in
>> its place.
>> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
>> input found the invalid digit 'E' in the input file.  The program will
>> recover by assuming a zero in
>> its place.
>> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
>> input found the invalid digit '-' in the input file.  The program will
>> recover by assuming a zero in
>> its place.
>> "fermi_tmp_.F", line 516: 1525-096 A data item processed during an
>> integer read is too large.  The program will recover by assigning the data
>> item the value 2147483647.
>> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
>> input found the invalid digit '-' in the input file.  The program will
>> recover by assuming a zero in
>> its place.
>> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
>> input found the invalid digit '.' in the input file.  The program will
>> recover by assuming a zero in
>> its place.
>> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
>> input found the invalid digit 'E' in the input file.  The program will
>> recover by assuming a zero in
>> its place.
>> "fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
>> input found the invalid digit '-' in the input file.  The program will
>> recover by assuming a zero in
>> its place.
>>
>>  >   stop error
>>
>> I determined that the read file is TiC.energy.
>>
>> Here is the TiC.energy file. It seems to not have any eigenvalues, only
>> kpoints. Compared to the T

[Wien] AIX error in lapw2

[Oliver Albertini]

Hello Wien2k users,

After running some successful cases for NiO, I tried to run the Userguide
example of TiC. I set it up according to the guide.

# run_lapw
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '.' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit 'E' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '-' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-096 A data item processed during an integer
read is too large.  The program will recover by assigning the data item the
value 2147483647.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '-' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '.' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit 'E' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '-' in the input file.  The program will
recover by assuming a zero in its place.

>   stop error

I determined that the read file is TiC.energy.

Here is the TiC.energy file. It seems to not have any eigenvalues, only
kpoints. Compared to the TiC.energy in the examples directory, it seems
wrong. The read statement is expecting an int then a dble, but instead gets
another kpoint. Is there any way to track down where things are going wrong?

200.3198.43117200.42221  0.3  0.3  0.3  0.3  0.3
 0.3  0.3  0.3  0.3  0.3  0.0
  0.3 -1.56883  0.42221999.0 -3.29057
 0.3997.0999.0999.0999.0999.0999.0
199.22000200.3  0.3  0.3  0.3  0.3  0.3  0.3
 0.3  0.3  0.3  0.3  0.3  0.0
 -0.78000  0.3999.0999.0
 0.3997.0999.0999.0999.0999.0999.0999.0
 0.E+00 0.E+00 0.E+00 1   155
  0  1.0
 1.E-01 1.E-01-1.E-01 2   146
  0  8.0
 2.E-01 2.E-01-2.E-01 3   147
  0  8.0
 3.E-01 3.E-01-3.E-01 4   144
  0  8.0
 4.E-01 4.E-01-4.E-01 5   141
  0  8.0
 5.E-01 5.E-01-5.E-01 6   138
  0  4.0
 2.E-01 0.E+00 0.E+00 7   143
  0  6.0
 3.E-01 1.E-01-1.E-01 8   149
  0 24.0
 4.E-01 2.E-01-2.E-01 9   150
  0 24.0
 5.E-01 3.E-01-3.E-0110   146
  0 24.0
 6.E-01 4.E-01-4.E-0111   145
  0 24.0
 7.E-01 5.E-01-5.E-0112   144
  0 24.0
 8.E-01 6.E-01-6.E-0113   147
  0 24.0
 9.E-01 7.E-01-7.E-0114   149
  0 24.0
 1.E+00 8.E-01-8.E-0115   145
  0 12.0
 4.E-01 0.E+00 0.E+0016   147
  0  6.0
 5.E-01 1.E-01-1.E-0117   146
  0 24.0
 6.E-01 2.E-01-2.E-0118   142
  0 24.0
 7.E-01 3.E-01-3.E-0119   141
  0 24.0
 8.E-01 4.E-01-4.E-0120   143
  0 24.0
 9.E-01 5.E-01-5.E-0121   147
  0 24.0
 1.E+00 6.E-01-6.E-0122   149
  0 12.0
 6.E-01 0.E+00 0.E+0023   147
  0  6.0
 7.E-01 1.E-01-1.E-0124   144
  0 24.0
 8.E-01 2.E-01-2.E-0125   142
  0 24.0
etc...

It is interesting to note that when I run the same case with LSDA, it
works.
Also when I run NiO (which I previously did with LSDA) using PBE, the
following error appears:

"fermi_tmp_.F", line 516: 1525-001 The READ statement on the file
12_NiO.energyup cannot be completed because the end of the file was
reached.  The program will stop.

Thanks,

Oliver
___
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[Wien] AIX PBE(?) error

[Oliver Albertini]

Hello,

After running some successful cases for NiO, I tried to run the Userguide
example of TiC. I set it up according to the guide.

# run_lapw
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '.' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit 'E' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '-' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-096 A data item processed during an integer
read is too large.  The program will recover by assigning the data item the
value 2147483647.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '-' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '.' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit 'E' in the input file.  The program will
recover by assuming a zero in its place.
"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base
input found the invalid digit '-' in the input file.  The program will
recover by assuming a zero in its place.

>   stop error

I determined that the read file is TiC.energy.

Here is the TiC.energy file. It seems to not have any eigenvalues, only
kpoints. Compared to the TiC.energy in the examples directory, it seems
wrong. The read statement is expecting an int then a dble, but instead gets
another kpoint. Is there any way to track down where things are going wrong?

200.3198.43117200.42221  0.3  0.3  0.3  0.3  0.3
 0.3  0.3  0.3  0.3  0.3  0.0
  0.3 -1.56883  0.42221999.0 -3.29057
 0.3997.0999.0999.0999.0999.0999.0
199.22000200.3  0.3  0.3  0.3  0.3  0.3  0.3
 0.3  0.3  0.3  0.3  0.3  0.0
 -0.78000  0.3999.0999.0
 0.3997.0999.0999.0999.0999.0999.0999.0
 0.E+00 0.E+00 0.E+00 1   155
  0  1.0
 1.E-01 1.E-01-1.E-01 2   146
  0  8.0
 2.E-01 2.E-01-2.E-01 3   147
  0  8.0
 3.E-01 3.E-01-3.E-01 4   144
  0  8.0
 4.E-01 4.E-01-4.E-01 5   141
  0  8.0
 5.E-01 5.E-01-5.E-01 6   138
  0  4.0
 2.E-01 0.E+00 0.E+00 7   143
  0  6.0
 3.E-01 1.E-01-1.E-01 8   149
  0 24.0
 4.E-01 2.E-01-2.E-01 9   150
  0 24.0
 5.E-01 3.E-01-3.E-0110   146
  0 24.0
 6.E-01 4.E-01-4.E-0111   145
  0 24.0
 7.E-01 5.E-01-5.E-0112   144
  0 24.0
 8.E-01 6.E-01-6.E-0113   147
  0 24.0
 9.E-01 7.E-01-7.E-0114   149
  0 24.0
 1.E+00 8.E-01-8.E-0115   145
  0 12.0
 4.E-01 0.E+00 0.E+0016   147
  0  6.0
 5.E-01 1.E-01-1.E-0117   146
  0 24.0
 6.E-01 2.E-01-2.E-0118   142
  0 24.0
 7.E-01 3.E-01-3.E-0119   141
  0 24.0
 8.E-01 4.E-01-4.E-0120   143
  0 24.0
 9.E-01 5.E-01-5.E-0121   147
  0 24.0
 1.E+00 6.E-01-6.E-0122   149
  0 12.0
 6.E-01 0.E+00 0.E+0023   147
  0  6.0
 7.E-01 1.E-01-1.E-0124   144
  0 24.0
 8.E-01 2.E-01-2.E-0125   142
  0 24.0
etc...

It is interesting to note that when I run the same case with LSDA, it
works.
Also when I run NiO (which I previously did with LSDA) using PBE, the
following error appears:

"fermi_tmp_.F", line 516: 1525-001 The READ statement on the file
12_NiO.energyup cannot be completed because the end of the file was
reached.  The program will stop.
Thanks,

Oliver
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[Wien] IBM AIX error

[Oliver Albertini]

Here is the relevant info from adding the verbose flag to the x_lapw file:


set lapw2test=`echo $exe | cut -c 1-5`
if ( "$lapw2test" == 'lapw2' ) then
if ( ! $?in1orig & ! $?band & ! $?emin1 & ! $?emax1 ) then
if ( -e $file.scf2$sc$updn && ! -z $file.scf2$sc$updn ) then
if ( $cmplx == 'c' ) then
set eferm=`grep ':FER  :' $file.scf2$sc$updn|cut -f 2 -d=`
set efold=`head -1 $file.in1$cmplx${sc}|cut -c11-17 | sed -e
"s/[a-zA-Z(,=]//g"`
if ( $#efold == 0 ) set efold=0.5
set eferm=`echo " if($eferm > $efold) {if ($eferm > $efold + 0.2) {$efold +
0.2} else {$eferm} } else {if($eferm < $efold - 0.2) {$efold - 0.2} else
($eferm*0
.75+$efold*0.25) }" | bc -l`
syntax error on line 1 stdin
set modus=`head -1 $file.in1$cmplx${sc} | cut -c1-5`
echo "$modus  EF=$eferm   (WFFIL, WFPRI, ENFIL, SUPWF) " >
$file.in1$cmplx${sc}_tmp
tail -n +2 $file.in1$cmplx${sc} >> $file.in1$cmplx${sc}_tmp
mv $file.in1$cmplx${sc}_tmp $file.in1$cmplx${sc}
endif
endif
endif



On Wed, Mar 20, 2013 at 3:13 PM, Oliver Albertini wrote:

> So after making a fresh initialization, the error remains the same. The
> file uplapw2.error is indeed empty. The default on AIX is ksh, so I tried
> both #!/bin/ksh -vp
> and #!/bin/bsh -vf. The -p for Kourne Shell means to ignore .profile.
>
>
> On Wed, Mar 20, 2013 at 12:58 PM, Laurence Marks  > wrote:
>
>> Did you run from a fresh initialization or use the old files? It could
>> be that something went wrong before so perhaps everything is OK.
>>
>> Is the file uplapw2.error empty? If it is then it is something after
>> that in lapw2para. You can edit the first line to be
>> #!/bin/csh -vf
>>
>> (assuming that your csh is standard) and then do x lapw2 -up. You will
>> get a mess of output but the bottom will give you an idea where it is
>> failing. (You might want to do something like "x lapw2 -up >> junk"
>> and then look at the file junk, and/or a different piping of the
>> output which will depend upon what shell you are using.)
>>
>> On Wed, Mar 20, 2013 at 2:49 PM, Oliver Albertini 
>> wrote:
>> > Thanks to you both,
>> >
>> > I am currently using a standard lapack library. You are right, the
>> routines
>> > dggglm and dgelsy were not present in the SRC_lib version. Removing essl
>> > resulted in even more missing routines, so I tried replacing it with
>> > standard 64 bit BLAS. It compiled, and I tried with the new mixer, but
>> the
>> > same messages appeared as before.
>> >
>> > I am not sure what the meaning of 'syntax error on line 1 stdin' is.
>> Yes it
>> > still happens when running x lapw2 -up.
>> >
>> >
>> >
>> >
>> > On Wed, Mar 20, 2013 at 1:07 AM, Peter Blaha <
>> pblaha at theochem.tuwien.ac.at>
>> > wrote:
>> >>
>> >> Unfortunately I do not have access to an AIX system, so cannot do
>> anything
>> >> myself.
>> >>
>> >>
>> >>> I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to
>> >>> make some changes to SRC's in order to finish the compilation. These
>> >>> were mostly issues with xlf like syntax. 9.2 was the most recent
>> version
>> >>> before this.
>> >>
>> >>
>> >> If these changes are different from those already mentioned on the
>> mailing
>> >> list (for gfortran; like comparing two logical variables with .eq.;
>> ...),
>> >> I'm always interested to know about them and if these changes are
>> because of
>> >> violations of the f90 standard (accepted  by ifort), I'll put them
>> into the
>> >> next release of WIEN2k.
>> >>
>> >>
>> >>> STOP  LAPW2 END
>> >>> syntax error on line 1 stdin
>> >>
>> >>
>> >> You should try to find out what causes this message.
>> >>
>> >> x lapw2 -up
>> >>
>> >> does it also occur ? Then the problem is most likely in  x_lapw,
>> otherwise
>> >> in runsp_lapw
>> >>
>> >> -
>> >> mixer: since mixer is not time-critical, I'd remove the essl, but link
>> >> only with a "standard-lapack" from the web (or with -llapack_lapw from
>> >> SRC_lib (not 100% sure, all required routines are in there, since this
>> >> library contains only a subset of Lapack).
>> >>
>> >>
>&g

[Wien] IBM AIX error

[Oliver Albertini]

So after making a fresh initialization, the error remains the same. The
file uplapw2.error is indeed empty. The default on AIX is ksh, so I tried
both #!/bin/ksh -vp
and #!/bin/bsh -vf. The -p for Kourne Shell means to ignore .profile.


On Wed, Mar 20, 2013 at 12:58 PM, Laurence Marks
wrote:

> Did you run from a fresh initialization or use the old files? It could
> be that something went wrong before so perhaps everything is OK.
>
> Is the file uplapw2.error empty? If it is then it is something after
> that in lapw2para. You can edit the first line to be
> #!/bin/csh -vf
>
> (assuming that your csh is standard) and then do x lapw2 -up. You will
> get a mess of output but the bottom will give you an idea where it is
> failing. (You might want to do something like "x lapw2 -up >> junk"
> and then look at the file junk, and/or a different piping of the
> output which will depend upon what shell you are using.)
>
> On Wed, Mar 20, 2013 at 2:49 PM, Oliver Albertini 
> wrote:
> > Thanks to you both,
> >
> > I am currently using a standard lapack library. You are right, the
> routines
> > dggglm and dgelsy were not present in the SRC_lib version. Removing essl
> > resulted in even more missing routines, so I tried replacing it with
> > standard 64 bit BLAS. It compiled, and I tried with the new mixer, but
> the
> > same messages appeared as before.
> >
> > I am not sure what the meaning of 'syntax error on line 1 stdin' is. Yes
> it
> > still happens when running x lapw2 -up.
> >
> >
> >
> >
> > On Wed, Mar 20, 2013 at 1:07 AM, Peter Blaha <
> pblaha at theochem.tuwien.ac.at>
> > wrote:
> >>
> >> Unfortunately I do not have access to an AIX system, so cannot do
> anything
> >> myself.
> >>
> >>
> >>> I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to
> >>> make some changes to SRC's in order to finish the compilation. These
> >>> were mostly issues with xlf like syntax. 9.2 was the most recent
> version
> >>> before this.
> >>
> >>
> >> If these changes are different from those already mentioned on the
> mailing
> >> list (for gfortran; like comparing two logical variables with .eq.;
> ...),
> >> I'm always interested to know about them and if these changes are
> because of
> >> violations of the f90 standard (accepted  by ifort), I'll put them into
> the
> >> next release of WIEN2k.
> >>
> >>
> >>> STOP  LAPW2 END
> >>> syntax error on line 1 stdin
> >>
> >>
> >> You should try to find out what causes this message.
> >>
> >> x lapw2 -up
> >>
> >> does it also occur ? Then the problem is most likely in  x_lapw,
> otherwise
> >> in runsp_lapw
> >>
> >> -
> >> mixer: since mixer is not time-critical, I'd remove the essl, but link
> >> only with a "standard-lapack" from the web (or with -llapack_lapw from
> >> SRC_lib (not 100% sure, all required routines are in there, since this
> >> library contains only a subset of Lapack).
> >>
> >>
> >>
> >> --
> >>
> >>   P.Blaha
> >>
> --
> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> >> Email: blaha at theochem.tuwien.ac.atWWW:
> >> http://info.tuwien.ac.at/theochem/
> >>
> --
> >> ___
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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[Wien] IBM AIX error

[Oliver Albertini]

Thanks to you both,

I am currently using a standard lapack library. You are right, the routines
dggglm and dgelsy were not present in the SRC_lib version. Removing essl
resulted in even more missing routines, so I tried replacing it with
standard 64 bit BLAS. It compiled, and I tried with the new mixer, but the
same messages appeared as before.

I am not sure what the meaning of 'syntax error on line 1 stdin' is. Yes it
still happens when running x lapw2 -up.




On Wed, Mar 20, 2013 at 1:07 AM, Peter Blaha
wrote:

> Unfortunately I do not have access to an AIX system, so cannot do anything
> myself.
>
>
>  I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to
>> make some changes to SRC's in order to finish the compilation. These
>> were mostly issues with xlf like syntax. 9.2 was the most recent version
>> before this.
>>
>
> If these changes are different from those already mentioned on the mailing
> list (for gfortran; like comparing two logical variables with .eq.; ...),
> I'm always interested to know about them and if these changes are because
> of violations of the f90 standard (accepted  by ifort), I'll put them into
> the next release of WIEN2k.
>
>
>  STOP  LAPW2 END
>> syntax error on line 1 stdin
>>
>
> You should try to find out what causes this message.
>
> x lapw2 -up
>
> does it also occur ? Then the problem is most likely in  x_lapw, otherwise
> in runsp_lapw
>
> -
> mixer: since mixer is not time-critical, I'd remove the essl, but link
> only with a "standard-lapack" from the web (or with -llapack_lapw from
> SRC_lib (not 100% sure, all required routines are in there, since this
> library contains only a subset of Lapack).
>
>
>
> --
>
>   P.Blaha
> --**--**
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
> theochem/ 
> --**--**
> --
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien
>
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[Wien] IBM AIX error

[Oliver Albertini]

Dear WIEN2k users,

I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to make
some changes to SRC's in order to finish the compilation. These were mostly
issues with xlf like syntax. 9.2 was the most recent version before this.

To check the program, ran NiO 2x2x2 supercell.
init_lapw went well, and upon running runsp_lapw, got the following output:

# runsp_lapw
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW2 END
syntax error on line 1 stdin
STOP  LAPW2 END
syntax error on line 1 stdin
STOP  CORE  END
STOP  CORE  END
STOP  MIXER END
Sending nohup output to nohup.out.
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW2 END
syntax error on line 1 stdin
STOP  LAPW2 END
syntax error on line 1 stdin
STOP  CORE  END
STOP  CORE  END
STOP  MIXER END
Sending nohup output to nohup.out.
hup: Command not found.
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW2 END
syntax error on line 1 stdin
STOP  LAPW2 END
syntax error on line 1 stdin
STOP  CORE  END
STOP  CORE  END
STOP 1

>   stop error


I ran a few more times with '-NI' and got a few more cycles out. The
energies are reasonable in comparison with other machines. in mixer.error,
the following was printed:

Error in MIXER

Also , the NiO.output2up/dn files have the line 'no read error', and
NiO.outputm says the following:

DGEEV : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference
(SA22-7904).

DGEEV : 2538-2604
Execution terminating due to error count for error number 2099.

Finally, the dayfile reveals the following error:

error: command   /usr/bin/WIEN2k/12.1/mixer mixer.def   failed

mixer was the last program that I compiled, and I had to install a 64-bit
version of LAPACK to make this work, since the routines dggglm and dgelsy
were coming back as undefined symbols.

I look forward to hearing suggestions.

Sincerely,

Oliver Albertini
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[Wien] Calculating the e?ective U in APW methods. NiO

[Oliver Albertini]

Greetings,

I am doing a calculation to find the effective U for NiO as outlined in the
guide by Madsen and Novak (2007).

I am following all the steps as closely as possible using both GGA and LDA.
With the GGA calculation, I am getting convergence of F_eff ~ .494 Ry (6.72
eV) with k-mesh set to around 10 in each direction. The value that I was
expecting was .438 Ry (5.96 eV), using (4) from the paper on magnetite by
the same authors.

In the case of using LDA, I arrive at F_eff ~ .475 Ry (6.46 eV) with less k
points (7 kpoints in each direction). All these values have RKmax = 5.

I have tried many things to arrive at a lower value, and the discrepancy
seems a bit large.

I am using version wien2k/11.1. My commandline:

runsp_lapw -p -i 100 -cc .0001 -ec .0001 -I

Does anyone have any suggestions on how to reproduce the results?

Sincerely,

Oliver Albertini
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