[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX
Zhu, Jianxin
jxzhu at lanl.gov
Thu Dec 20 16:57:21 CET 2012
Dear Peter,
I pull the discussion back to the mailing list.
For the observations I made these days, they were collected on the machine
under Mac OSX 10.6.8 installed with Intel Compiler 11.1/089.
Therefore, the program listed only the error ---
forrtl: severe (24): end-of-file during read, unit 30, file
/Users/jxzhu/Research/lapw_dta/fcc-Np/fcc-Np.energysoup
I just tested the case on another machine under Mac OSX 10.7.4 installed
with Intel Composer 2013.1.119.
There is more information given in addition to error ---
forrtl: severe (24): end-of-file during read, unit 30, file
/Users/jxzhu/Research/lapw_dta/fcc-Np/fcc-Np.energysoup
Image PC Routine Line Source
Stack trace terminated abnormally.
cp: .in.tmp: No such file or directory
> stop error
The OPTIONS for all wien2k.12.1 compilations on these machines is the same
and has the following
current:FOPT:-free -mp1 -prec-div -pc80 -pad -align -traceback
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-DFFTW3
current:LDFLAGS:$(FOPT) -L/opt/intel/Composer/mkl/lib
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5
-lpthread
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64
-L/opt/local/fftw3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
Do you have a suggestion on the change with compiler option to get a
simple fix?
Thanks,
Jianxin
-----Original Message-----
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Date: Thu, 20 Dec 2012 10:11:06 +0100
To: Jian-Xin Zhu <jxzhu at lanl.gov>
Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so
-orb"on Mac OSX
>Seems to be some compiler bug. Always possible (and of course of
>interest for other mac users as well !)
>
>Am 20.12.2012 05:42, schrieb Zhu, Jianxin:
>> Dear Peter,
>>
>> I take this discussion off the mailing list. Since the issue is so
>> specific,
>> I am afraid it will offend other users if I post it to the mailing list.
>>
>> I have done a few more tests. The issue becomes even more interesting.
>>
>> When I simply insert the following
>>
>> !BGN JXZ
>> write(*,*) 'Finish initialization of structure parameter in
>>lapwso!'
>> !END JXZ
>>
>> between line 57 and line 58 in the original lapwso.f file, that is,
>>
>>
>> ...
>> CALL init_struct
>> !BGN JXZ
>> write(*,*) 'Finish initialization of structure parameter in
>>lapwso!'
>> !END JXZ
>> CALL init_ams
>> ...
>>
>> the code then runs just fine regardless of how long the absolute path of
>> SCRATCH.
>> By this, I mean that the command line script "runsp_lapw -so -orb -cc
>> 0.0001 -NI -i 10", runs successfully.
>>
>> But I don't understand why it works this way.
>>
>> Best regards,
>>
>> Jianxin
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> -----Original Message-----
>> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
>> Reply-To: A Mailing list for WIEN2k users
>><wien at zeus.theochem.tuwien.ac.at>
>> Date: Tue, 18 Dec 2012 07:55:08 +0100
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so
>> -orb"on Mac OSX
>>
>>> Of course SO breaks cubic symmetry and reduces symmetry. You MUST use
>>> symmetso during
>>> initso.
>>> However, it is not necessary to change from F to P symmetry and
>>>introduce
>>> 4 atoms, unless you want to introduce some possible non-equivalency of
>>>the
>>> atoms in your cell.
>>>
>>> In any case, this cannot be the reason about your SCRATCH-problem,
>>>which
>>> seems
>>> to be something completely different now...
>>>
>>> Am 17.12.2012 21:15, schrieb Zhu, Jianxin:
>>>> Peter,
>>>>
>>>> Instead of doing change to the source code, I am asking myself a
>>>> question.
>>>> For an original fcc structure in the paramagnetic state, by which I
>>>>mean
>>>> there is only one atom in case.struct,
>>>> can it still be used for the "runsp_lapw -so -orb" for a ferromagnetic
>>>> state?
>>>>
>>>> The answer seems to be negative.
>>>> Because when we have spin-orbit coupling in a magnetic state, the
>>>> symmetry
>>>> can be reduced and the equivalent atoms can be reduced.
>>>> However, if the structure file has only one atom (like fcc Fe), there
>>>>is
>>>> no degree of freedom to adjust the number of non-equivalent atoms.
>>>> Therefore, I change the structure file to have 4 atoms (the same
>>>> element,
>>>> two non-equivalent types) like
>>>>
>>>>
>>>> P LATTICE,NONEQUIV.ATOMS: 2221_Pm-3m
>>>> MODE OF CALC=RELA unit=bohr
>>>> 8.140000 8.140000 8.140000 90.000000 90.000000 90.000000
>>>> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
>>>> MULT= 1 ISPLIT= 2
>>>> Np1 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 93.0
>>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>>> 0.0000000 1.0000000 0.0000000
>>>> 0.0000000 0.0000000 1.0000000
>>>> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
>>>> MULT= 3 ISPLIT=-2
>>>> -2: X=0.00000000 Y=0.50000000 Z=0.50000000
>>>> -2: X=0.50000000 Y=0.00000000 Z=0.50000000
>>>> Np2 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 93.0
>>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>>> 0.0000000 1.0000000 0.0000000
>>>> 0.0000000 0.0000000 1.0000000
>>>> 48 NUMBER OF SYMMETRY OPERATIONS
>>>> -1 0 0 0.00000000
>>>> 0-1 0 0.00000000
>>>> 0 0-1 0.00000000
>>>> ....
>>>>
>>>>
>>>> During the initso_lapw run, I accept the new structure file from
>>>> symmetso.
>>>> The new structure file then contains
>>>>
>>>> P 3 221
>>>> RELA
>>>> 8.140000 8.140000 8.140000 90.000000 90.000000 90.000000
>>>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>>>> MULT= 1 ISPLIT=-2
>>>> Np1 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 93.00000
>>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>>> 0.0000000 1.0000000 0.0000000
>>>> 0.0000000 0.0000000 1.0000000
>>>> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
>>>> MULT= 1 ISPLIT=-2
>>>> Np2 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 93.00000
>>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>>> 0.0000000 1.0000000 0.0000000
>>>> 0.0000000 0.0000000 1.0000000
>>>> ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000
>>>> MULT= 2 ISPLIT= 8
>>>> -3: X=0.50000000 Y=0.00000000 Z=0.50000000
>>>> Np3 NPT= 781 R0=.000005000 RMT= 2.50000 Z: 93.00000
>>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>>> 0.0000000 1.0000000 0.0000000
>>>> 0.0000000 0.0000000 1.0000000
>>>> 16 NUMBER OF SYMMETRY OPERATIONS
>>>> 1 0 0 0.00000000
>>>> 0 1 0 0.00000000
>>>> 0 0 1 0.00000000
>>>> ...
>>>>
>>>> Now the code runs properly on my Mac OSX machines.
>>>>
>>>> Please advise whether this adjustment makes sense to you.
>>>>
>>>>
>>>> Best regards,
>>>>
>>>> Jianxin
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> -----Original Message-----
>>>> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
>>>> Reply-To: A Mailing list for WIEN2k users
>>>> <wien at zeus.theochem.tuwien.ac.at>
>>>> Date: Mon, 17 Dec 2012 17:52:30 +0100
>>>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>>> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so
>>>> -orb"on Mac OSX
>>>>
>>>>> I have another guess, also I'm not sure if it fixes the problem. It
>>>>> could be that some long pathnames get truncated:
>>>>>
>>>>> When reading the filnames which are stored in the def files, some
>>>>> "older" programs (like lapwso) have still
>>>>>
>>>>> character*80 ...,fname,...
>>>>>
>>>>> while others have changed this to character*180
>>>>>
>>>>> Change in lapwso.f:
>>>>>
>>>>> character*80 deffn,errfn,fname
>>>>> to
>>>>> character*80 deffn,errfn
>>>>> character*180 fname
>>>>>
>>>>>
>>>>> Let me know if this fixes the problem.
>>>>>
>>>>> PS: Is there no other information when lapwso does not write the
>>>>> energyso files ? It should complain that it cannot read the vector
>>>>> files.
>>>>>
>>>>> *error files, *outputso file ???
>>>>>
>>>>>
>>>>>
>>>>> On 12/17/2012 04:38 PM, Zhu, Jianxin wrote:
>>>>>> Peter,
>>>>>>
>>>>>>
>>>>>>
>>>>>> -----Original Message-----
>>>>>> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
>>>>>> Reply-To: A Mailing list for WIEN2k users
>>>>>> <wien at zeus.theochem.tuwien.ac.at>
>>>>>> Date: Mon, 17 Dec 2012 07:59:04 +0100
>>>>>> To: A Mailing list for WIEN2k users
>>>>>><wien at zeus.theochem.tuwien.ac.at>
>>>>>> Subject: Re: [Wien] Some interesting observation with "runsp_lapw
>>>>>>-so
>>>>>> -orb"on Mac OSX
>>>>>>
>>>>>>> I do not have a Mac, so cannot test it. But:
>>>>>>>
>>>>>>> does the $SCRATCH directory exist ?
>>>>>>>
>>>>>>> what gives: ls -alsrp $SCRATCH
>>>>>>>
>>>>>>> do you see the vectorup/dn file generated by lapw1 ?
>>>>>>
>>>>>> ...4312510 Dec 17 08:32 nfcc.vectordn
>>>>>> ...205826 Dec 17 08:32 nfcc.vectorsodn
>>>>>> ...205826 Dec 17 08:32 nfcc.vectorsoup
>>>>>> ...4312510 Dec 17 08:32 nfcc.vectorup
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>>
>>>>>>> cat uplapw1.def
>>>>>>> cat lapwso.def
>>>>>>
>>>>>> cat uplapw1.def
>>>>>> 4,'nfcc.klist', 'unknown','formatted',0
>>>>>> 5,'nfcc.in1', 'old', 'formatted',0
>>>>>> 6,'nfcc.output1up','unknown','formatted',0
>>>>>> 10,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorup',
>>>>>> 'unknown','unformatted',9000
>>>>>> 11,'nfcc.energyup', 'unknown','formatted',0
>>>>>> 18,'nfcc.vspup', 'old', 'formatted',0
>>>>>> 19,'nfcc.vnsup', 'unknown','formatted',0
>>>>>> 20,'nfcc.struct', 'old', 'formatted',0
>>>>>> 21,'nfcc.scf1up', 'unknown','formatted',0
>>>>>> 55,'nfcc.vec', 'unknown','formatted',0
>>>>>> 71,'nfcc.nshup', 'unknown','formatted',0
>>>>>>
>>>>>>200,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.storeHinvup',
>>>>>> 'replace','unformatted',9000
>>>>>>
>>>>>>
>>>>>>
>>>>>> cat lapwso.def
>>>>>> 4 ,'nfcc.in1', 'old', 'formatted',0
>>>>>> 5 ,'nfcc.inso', 'old', 'formatted',0
>>>>>> 6 ,'nfcc.outputso', 'unknown','formatted',0
>>>>>> 8 ,'nfcc.scfso', 'unknown','formatted',0
>>>>>> 9 ,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectordn',
>>>>>> 'old', 'unformatted',9000
>>>>>> 10 ,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorup',
>>>>>> 'unknown', 'unformatted',9000
>>>>>> 18,'nfcc.vspdn', 'old','formatted',0
>>>>>> 19,'nfcc.vspup', 'unknown','formatted',0
>>>>>> 20 ,'nfcc.struct', 'old', 'formatted',0
>>>>>> 22,'nfcc.vnsdn', 'old','formatted',0
>>>>>> 23,'nfcc.vnsup', 'unknown','formatted',0
>>>>>> 41,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorsodn',
>>>>>> 'unknown','unformatted',9000
>>>>>> 42,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorsoup',
>>>>>> 'unknown','unformatted',9000
>>>>>> 44,'nfcc.vect1', 'unknown','unformatted',9000
>>>>>> 45,'nfcc.normsodn', 'unknown','formatted',0
>>>>>> 46,'nfcc.normsoup', 'unknown','formatted',0
>>>>>> 51,'nfcc.energysodn', 'unknown','formatted',9000
>>>>>> 52,'nfcc.energysoup', 'unknown','formatted',9000
>>>>>> 53,'nfcc.energydum', 'unknown','formatted',9000
>>>>>> 54,'nfcc.energydn', 'old','formatted',9000
>>>>>> 55 ,'nfcc.energyup', 'unknown', 'formatted',9000
>>>>>> 11,'nfcc.vorbdn', 'unknown','formatted',0
>>>>>> 12,'nfcc.vorbup', 'unknown','formatted',0
>>>>>> 13,'nfcc.vorbdu', 'unknown','formatted',0
>>>>>>
>>>>>>
>>>>>>
>>>>>>>
>>>>>>> Are the definitions correct ? Do you see the correct path in these
>>>>>>> def
>>>>>>> files
>>>>>>> for the vector files ? Or is a "/" missing ???
>>>>>>
>>>>>> I see the correct path and no "/" is missing.
>>>>>>
>>>>>>>
>>>>>>> Maybe the Mac-filesystem does not allow for a path of arbitrary
>>>>>>> lenght
>>>>>>> (similar as
>>>>>>> upper/lower case problems ....) ?
>>>>>>
>>>>>>
>>>>>> If I run other modes like "runsp_lapw -so" or "runsp_lapw -orb",
>>>>>>etc.,
>>>>>> there is no problem.
>>>>>>
>>>>>>>
>>>>>>> Eventually, set the SCRATCH variable to
>>>>>>> /Volumes/Macintosh_HD2/scratch/wien2k_scratch/
>>>>>>> (with a "/" at the end). The wien2k-scripts should append this
>>>>>>> automatically, but maybe
>>>>>>> the sed command behaves differently on the Mac ?
>>>>>>
>>>>>>
>>>>>> As shown above with "cat", the slash "/" is indeed appended
>>>>>> automatically.
>>>>>>
>>>>>>
>>>>>> Thanks,
>>>>>>
>>>>>> Jianxin
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>
>>>>>>>
>>>>>>> Am 17.12.2012 06:02, schrieb Zhu, Jianxin:
>>>>>>>> Dear Peter and Wien2k users,
>>>>>>>>
>>>>>>>> I think it is much more fruitful to get help from you.
>>>>>>>>
>>>>>>>> I have always been observing interesting issues with "runsp_lapw
>>>>>>>>so
>>>>>>>> orb" (or "runsp_c_lapw so orb") on my Mac OSX machine.
>>>>>>>>
>>>>>>>> If I define the scratch as something like ---
>>>>>>>>
>>>>>>>> [] jxzhu% echo $SCRATCH
>>>>>>>> /Volumes/Macintosh_HD2/scratch/wien2k_scratch
>>>>>>>>
>>>>>>>> By running wien2k with the above mentioned mode, I get the error
>>>>>>>>
>>>>>>>>
>>>>>>>> [] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1
>>>>>>>> LAPW0 END
>>>>>>>> ORB END
>>>>>>>> ORB END
>>>>>>>> LAPW1 END
>>>>>>>> LAPW1 END
>>>>>>>> LAPWSO END
>>>>>>>> forrtl: severe (59): list-directed I/O syntax error, unit 30, file
>>>>>>>> /Users/jxzhu/nfcc/nfcc.energysoup
>>>>>>>> Image PC Routine Line
>>>>>>>> Source
>>>>>>>> lapw2c 00000001001274AC Unknown Unknown
>>>>>>>> Unknown
>>>>>>>> lapw2c 0000000100125FD4 Unknown Unknown
>>>>>>>> Unknown
>>>>>>>> lapw2c 00000001000F852E Unknown Unknown
>>>>>>>> Unknown
>>>>>>>> lapw2c 00000001000AF83A Unknown Unknown
>>>>>>>> Unknown
>>>>>>>> lapw2c 00000001000AF009 Unknown Unknown
>>>>>>>> Unknown
>>>>>>>> lapw2c 00000001000DA81E Unknown Unknown
>>>>>>>> Unknown
>>>>>>>> lapw2c 000000010003AF56 _fermi_tetra_ 516
>>>>>>>> fermi_tmp_.F
>>>>>>>> lapw2c 000000010003A476 _fermi_ 111
>>>>>>>> fermi_tmp_.F
>>>>>>>> lapw2c 000000010006E463 _MAIN__ 278
>>>>>>>> lapw2_tmp_.F
>>>>>>>> lapw2c 000000010000108C Unknown Unknown
>>>>>>>> Unknown
>>>>>>>> lapw2c 0000000100001024 Unknown Unknown
>>>>>>>> Unknown
>>>>>>>>
>>>>>>>> > stop error
>>>>>>>>
>>>>>>>>
>>>>>>>> The problem is that the "x lapwso up orb" does not generate
>>>>>>>> eigenvalues properly.
>>>>>>>>
>>>>>>>> However, if I specify the scratch as something below (or with the
>>>>>>>> absolute path being not greater than 22 characters in length)
>>>>>>>>
>>>>>>>> [] jxzhu% echo $SCRATCH
>>>>>>>> /Users/jxzhu/scratch
>>>>>>>>
>>>>>>>> By running wien2k with the above mentioned mode, no error appears
>>>>>>>>
>>>>>>>> [] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1
>>>>>>>> LAPW0 END
>>>>>>>> ORB END
>>>>>>>> ORB END
>>>>>>>> LAPW1 END
>>>>>>>> LAPW1 END
>>>>>>>> LAPWSO END
>>>>>>>> LAPW2 END
>>>>>>>> LAPW2 END
>>>>>>>> LAPWDM END
>>>>>>>> CORE END
>>>>>>>> CORE END
>>>>>>>> MIXER END
>>>>>>>>
>>>>>>>> > charge in SCF NOT CONVERGED
>>>>>>>>
>>>>>>>> If I look into the file nfcc.energysoup, I see the command "x
>>>>>>>>lapwso
>>>>>>>> up orb" does generate eigenvalues properly.
>>>>>>>>
>>>>>>>> This kind of issues only happen on Mac OSX machines (I am using
>>>>>>>> 10.6.8,
>>>>>>>> and the wien2k is compiled with Intel 11.1/089) but not on linux
>>>>>>>> machines.
>>>>>>>> In addition, on the same Mac OSX machine, the running modes like
>>>>>>>> "runsp_lapw so" and "runsp_lapw orb" simply work fine.
>>>>>>>>
>>>>>>>> I very much appreciate if you can help reproduce this on your Mac
>>>>>>>> OSX
>>>>>>>> machines and share your experience on how to fix it (if it is
>>>>>>>>true).
>>>>>>>>
>>>>>>>> Sincerely yours,
>>>>>>>>
>>>>>>>> Jianxin
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>>
>>>>>>>> _______________________________________________
>>>>>>>> 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 mailing list
>>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>>
>>>>>> _______________________________________________
>>>>>> Wien mailing list
>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>>
>>>>>
>>>>> --
>>>>>
>>>>> 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.at WWW:
>>>>> 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
>>>>
>>>> _______________________________________________
>>>> 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 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
>+43-1-5880115671
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