date:20130114

[Wien] lapw7

2013-01-14 Thread Gavin Abo

The Wien2k userguide for case.in7(c) has "format(A3,1X,A3,1X,A5)" for 
the "switch iunit whpsi" line.

If you have

ABS ANG LARGE

The first A3 reads ABS (three places). The second format input 1X reads 
the one blank space (one place) between ABS and ANG.

For

RE  ANG LARGE

The A3 needs to read RE (two places) plus a space (one place) 
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011475.html].

So check and make sure that there are exactly two blank spaces between 
RE and ANG.

On 1/14/2013 6:55 PM, Yundi Quan wrote:
> Hi,
> I used the following input file for lapw7. But I got an error message 
> saying 'ERROR: UNKNOWN UNITS OPTION'. In the userguide, units can be 
> ANG, AU or ATU. I tried all of them. But none of them worked. Can 
> anyone offer me any suggestions?
>
> 3D RTHO
> 0 0 0 2
> 3 0 0 3
> 0 3 0 3
> 0 0 3 3
> 141 141 141 25 25 25
> NO
> REANGLARGE
> 1 0
>
>
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] CORE electrons leak out of MT-sphere !!!!

2013-01-14 Thread Jinjan Ren

Dear all:
 when I do the calculation for AuLa2OP2. I always has the problem:


:WARNING: 0.031  Au   CORE electrons leak out of MT-sphere 
:WARNING: Rerun lstart with lower E-core separation energy (or increase
sphere size)

:WARNING: 0.414  La   CORE electrons leak out of MT-sphere 
:WARNING: Rerun lstart with lower E-core separation energy (or increase
sphere size)

:WARNING: 0.414  La   CORE electrons leak out of MT-sphere 
:WARNING: Rerun lstart with lower E-core separation energy (or increase
sphere size)

:WARNING: 0.174  PCORE electrons leak out of MT-sphere 
:WARNING: Rerun lstart with lower E-core separation energy (or increase
sphere size)
:WARNING: ORBITAL:  2P*-9.172-9.141
:WARNING: ORBITAL:  2P -9.104-9.074

:WARNING: 0.174  PCORE electrons leak out of MT-sphere 
:WARNING: Rerun lstart with lower E-core separation energy (or increase
sphere size)
:WARNING: ORBITAL:  2P*-9.172-9.141
:WARNING: ORBITAL:  2P -9.104-9.074
LSTART ENDS
0.952u 0.052s 0:00.98 102.0%0+0k 0+2640io 0pf

I have tried the value of Ry from -6 to -12, when the values are from -6 to
-10  above problems always there. But when I set the value to be more than -10
another problem is:

forrtl: severe (24): end-of-file during read, unit -4, file stdin
Image  PCRoutineLineSource
lstart 004AB271  Unknown   Unknown  Unknown
lstart 004AA245  Unknown   Unknown  Unknown
lstart 0045AABA  Unknown   Unknown  Unknown
lstart 00424205  Unknown   Unknown  Unknown
lstart 004239FA  Unknown   Unknown  Unknown
lstart 00440C81  Unknown   Unknown  Unknown
lstart 0043E9B0  Unknown   Unknown  Unknown
lstart 0040F23B  MAIN__ 63  lstart.f
lstart 0040363C  Unknown   Unknown  Unknown
libc.so.6  2AE235EDE586  Unknown   Unknown  Unknown
lstart 00403539  Unknown   Unknown  Unknown
0.000u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /opt/w2k/lstart lstart.def   failed


The distance between the nuclei are:

  please specify nn-bondlength factor: (usually=2)
 DSTMAX:   20.0
 gamma not equal 90

ATOM  1  Au ATOM  2  La
 RMT(  1)=1.1 AND RMT(  2)=1.1
 SUMS TO 2.2  LT.  NN-DIST= 2.25851

ATOM  2  La ATOM  1  Au
 RMT(  2)=1.1 AND RMT(  1)=1.1
 SUMS TO 2.2  LT.  NN-DIST= 2.25851

ATOM  3  La ATOM  6  O
 RMT(  3)=1.1 AND RMT(  6)=2.1
 SUMS TO 3.2  LT.  NN-DIST= 4.58198

ATOM  4  P  ATOM  5  P
 RMT(  4)=1.1 AND RMT(  5)=1.1
 SUMS TO 2.2  LT.  NN-DIST= 2.26712

ATOM  5  P  ATOM  4  P
 RMT(  5)=1.1 AND RMT(  4)=1.1
 SUMS TO 2.2  LT.  NN-DIST= 2.26712

ATOM  6  O  ATOM  2  La
 RMT(  6)=2.1 AND RMT(  2)=1.1
 SUMS TO 3.2  LT.  NN-DIST= 4.53674
NN ENDS
0.020u 0.004s 0:00.00 0.0%  0+0k 0+176io 0pf+0w

[Wien] need help

2013-01-14 Thread idris.09 idris

Dear user of wien2k i need help as i am not able to define a structure file
for full heusler alloy X2YZ (space group 225) type structure. where x is at
(000) and (1/2,1/2,1/2, ). Y atoms at (1/4,1/4,1/4) and Z atoms occupy
(3/4,3/4,3/4) positions. when i define these positions and click to view
structure it displays wrong structure. however it define the same structure
for space group 216. but i need the structure file with space group 225.
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[Wien] lapw7

2013-01-14 Thread Yundi Quan

Hi,
I used the following input file for lapw7. But I got an error message
saying 'ERROR: UNKNOWN UNITS OPTION'. In the userguide, units can be ANG,
AU or ATU. I tried all of them. But none of them worked. Can anyone offer
me any suggestions?

3D RTHO
0 0 0 2
3 0 0 3
0 3 0 3
0 0 3 3
141 141 141 25 25 25
NO
REANGLARGE
1 0
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[Wien] need help

2013-01-14 Thread Gavin Abo

Someone, please correct me if I'm wrong.

For example, let full heusler Co2MnAl with 225 spacegroup be:

a = b = c = 5.694 angstrom
alpha = beta = gamma = 90 deg
Co (0,0,0) and (0.5,0.5,0.5)
Mn (0.25,0.25,0.25)
Al (0.75,0.75,0.75)

In StructGen, spacegroup 225 is selected.  Then, the following is used:

a = b = c = 5.694 angstrom
alpha = beta = gamma = 90 deg
Co 1 (0,0,0)
Co 2 (0.5,0.5,0.5)
Mn (0.25,0.25,0.25)

The struct file is saved.

StructGen uses inequivalent positions.  The positions Mn 
(0.25,0.25,0.25) and Al (0.75,0.75,0.75) are equivalent in spacegroup 
225, so we cannot place Al (0.75,0.75,0.75) in spacegroup 225.  
StructGen is then used to edit the saved struct file.  Spacegroup F is 
selected, Save Structure, continue editing, and position 
(0.75,0.75,0.75) is "split".  The Z value is deleted and renamed from Mn 
to Al for position (0.75,0.75,0.75).  The structure file is saved.  In 
xcrysden, the spacegroup 225 structure with Mn in all 8c 
(0.25,0.25,0.25) sites looks the same as the spacegroup F structure 
except half the 8c sites are now occupied by Mn at (0.25,0.25,0.25) and 
the other by half by Al atoms at (0.75,0.75,0.75).

I have a general question here that goes beyond this topic.  If sgroup 
reduces the cell, should we stay with the spacegroup (F in this case) or 
use the reduced cell?  I think one should stay with spacegroup F, 
because the calculation from the reduced cell would be different.  If 
haven't got around to doing some calculations to test this.  If the 
reduced cell gives the same results, this would likely be preferred as 
the simulation would likely be faster using symmetry.  Any comment on 
this would be appreciated.

This particular case doesn't seem to be a good example, because the cell 
is not reduced by sgroup finding spacegroup 216 that looks equivalent to 
the spacegroup F structure.  I'm still learning, so hope that makes sense.

On 1/14/2013 6:05 AM, idris.09 idris wrote:
> Dear user of wien2k i need help as i am not able to define a structure 
> file for full heusler alloy X2YZ (space group 225) type structure. 
> where x is at (000) and (1/2,1/2,1/2, ). Y atoms at (1/4,1/4,1/4) and 
> Z atoms occupy (3/4,3/4,3/4) positions. when i define these positions 
> and click to view structure it displays wrong structure. however it 
> define the same structure for space group 216. but i need the 
> structure file with space group 225.
>

[Wien] warning: !!! Struct file is not consistent with space group found

2013-01-14 Thread Uday


Thanks a lot for such a systematic discussion. It helped me.


> I believe the following will help you.
>
> You ignored several warnings, so probably your calculation is incorrect.
>
> In case you did not mention but have the warnings from nn:
>
> WARNING: Mult not equal. PLEASE CHECK outputnn-file
> WARNING: ityp not equal. PLEASE CHECK outputnn-file
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015966.html
>
> Usually, you want to accept use of the new struct file (case.struct_nn)
> to remove these warnings.
>
> Regarding "warning: !!! Struct file is not consistent with space group
> found",
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012291.html
>
> /As long as sgroup does not further split your atomic positions, usually
> //
> //there's no need to accept sgroup changes/ [by using
> case.struct_sgroup]/, because sometimes sgroup also //
> //changes the unit cell, //
> //But if you neglect sgroup, make sure you read carefully the
> case.outputs //
> //file (step symmetry) and there are no ERRORS there ! (shift of origin;
> //
> //or symmetry operations and multiplicity are inconsistent, )/
>
> Regarding "STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL",
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html
>
> The error was removed by shifting all the atoms by the translation in
> case.outputs.
>
> On 1/12/2013 12:06 AM, Uday wrote:
>> Dear Prof. Blaha and WIEN2K users
>> I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129
>> P4/nmm) consist of 5 non-equivalent atoms. The supercell having 10 atoms
>> and I replaced one atom with another impurity atom and started
>> init_lapw.
>> After nn calculation it takes a different spacegroup with a warning
>> "warning: !!! Struct file is not consistent with space group found".
>> Then
>> it stopped by leaving a message "STOP: YOU MUST MOVE THE ORIGIN OF THE
>> UNIT CELL"
>> So, according to your manual again I replace another one or two toms
>> with
>> special levels with numbering (like "Cr1", "Cr2" or "O 4"). After doing
>> that the same warning persist but I could go forward with the SCF
>> calculation and calculated the DOS and others. Is this calculation
>> correct
>> keeping in mind that the initial calculation warned?
>>
>> Later on I noticed that the warning remain persist whatever supercell I
>> make (2x2x1 or 1x1x2) or whatever atoms I replaced with impurity atoms
>> in
>> the supercell.
>>
>> Any help would be greatly appreciated.
>>
>> With Regards,
>> Uday
>> Research scholar
>> Dept. of Physics
>> IIT Kanpur
>> India
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] CORE electrons leak out of MT-sphere !!!!

2013-01-14 Thread Laurence Marks

Your structure is wrong. RMTs of 1.1 for Au and La are unphysically small,
they should be at least 2.0. And, before you ask, how it is wrong I do not
know

On Mon, Jan 14, 2013 at 11:51 AM, Jinjan Ren  wrote:

> Dear all:
>  when I do the calculation for AuLa2OP2. I always has the problem:
>
>
> :WARNING: 0.031  Au   CORE electrons leak out of MT-sphere 
> :WARNING: Rerun lstart with lower E-core separation energy (or increase
> sphere size)
>
> :WARNING: 0.414  La   CORE electrons leak out of MT-sphere 
> :WARNING: Rerun lstart with lower E-core separation energy (or increase
> sphere size)
>
> :WARNING: 0.414  La   CORE electrons leak out of MT-sphere 
> :WARNING: Rerun lstart with lower E-core separation energy (or increase
> sphere size)
>
> :WARNING: 0.174  PCORE electrons leak out of MT-sphere 
> :WARNING: Rerun lstart with lower E-core separation energy (or increase
> sphere size)
> :WARNING: ORBITAL:  2P*-9.172-9.141
> :WARNING: ORBITAL:  2P -9.104-9.074
>
> :WARNING: 0.174  PCORE electrons leak out of MT-sphere 
> :WARNING: Rerun lstart with lower E-core separation energy (or increase
> sphere size)
> :WARNING: ORBITAL:  2P*-9.172-9.141
> :WARNING: ORBITAL:  2P -9.104-9.074
> LSTART ENDS
> 0.952u 0.052s 0:00.98 102.0%0+0k 0+2640io 0pf
>
> I have tried the value of Ry from -6 to -12, when the values are from -6 to
> -10  above problems always there. But when I set the value to be more than
> -10
> another problem is:
>
> forrtl: severe (24): end-of-file during read, unit -4, file stdin
> Image  PCRoutineLineSource
> lstart 004AB271  Unknown   Unknown  Unknown
> lstart 004AA245  Unknown   Unknown  Unknown
> lstart 0045AABA  Unknown   Unknown  Unknown
> lstart 00424205  Unknown   Unknown  Unknown
> lstart 004239FA  Unknown   Unknown  Unknown
> lstart 00440C81  Unknown   Unknown  Unknown
> lstart 0043E9B0  Unknown   Unknown  Unknown
> lstart 0040F23B  MAIN__ 63
>  lstart.f
> lstart 0040363C  Unknown   Unknown  Unknown
> libc.so.6  2AE235EDE586  Unknown   Unknown  Unknown
> lstart 00403539  Unknown   Unknown  Unknown
> 0.000u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
> error: command   /opt/w2k/lstart lstart.def   failed
>
>
> The distance between the nuclei are:
>
>   please specify nn-bondlength factor: (usually=2)
>  DSTMAX:   20.0
>  gamma not equal 90
>
> ATOM  1  Au ATOM  2  La
>  RMT(  1)=1.1 AND RMT(  2)=1.1
>  SUMS TO 2.2  LT.  NN-DIST= 2.25851
>
> ATOM  2  La ATOM  1  Au
>  RMT(  2)=1.1 AND RMT(  1)=1.1
>  SUMS TO 2.2  LT.  NN-DIST= 2.25851
>
> ATOM  3  La ATOM  6  O
>  RMT(  3)=1.1 AND RMT(  6)=2.1
>  SUMS TO 3.2  LT.  NN-DIST= 4.58198
>
> ATOM  4  P  ATOM  5  P
>  RMT(  4)=1.1 AND RMT(  5)=1.1
>  SUMS TO 2.2  LT.  NN-DIST= 2.26712
>
> ATOM  5  P  ATOM  4  P
>  RMT(  5)=1.1 AND RMT(  4)=1.1
>  SUMS TO 2.2  LT.  NN-DIST= 2.26712
>
> ATOM  6  O  ATOM  2  La
>  RMT(  6)=2.1 AND RMT(  2)=1.1
>  SUMS TO 3.2  LT.  NN-DIST= 4.53674
> NN ENDS
> 0.020u 0.004s 0:00.00 0.0%  0+0k 0+176io 0pf+0w
>
>
>
>
>
>
>
> ___
> 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
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[Wien] Electron density at ruthenium nucleus

2013-01-14 Thread Peter Blaha

Supercell will NEVER reduce the unit cell parameters.

Probably you did it already in your first Au calculations !

Did you optimize the volume ?? After optimize.job the struct file
contains the lattice parameters from your "last" calculation!

PS: I don_t know what you want to simulate, but a 8-atom cell is way too 
small to simulate an "impurity".

On 01/12/2013 10:06 PM, Robert Larson wrote:
> Thanks very much for you help, I have made the changes that you suggested.
>
> In a related calculation, I created a supercell of a gold lattice and
> introduced a chromium atom in order to model chromium atoms in
> substitutional sites.  I followed the guidelines in the users guide and
> everything in the calculation seemed to go well.  However I noticed that
> the a, b and c parameters had been slightly reduced (around 5%) from the
> values that I had entered originally. Am I correct in thinking that this
> adjustment was made to account for the new lattice configuration? I have
> attached the struct file from the calculation.
>
> Thanks again in advance,
> Bob Larson
>
>
> On Mon, Jan 7, 2013 at 3:38 AM, Peter Blaha
> mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
>
> I checked your scf and struct files:
>
> a) Please use identical RMT for Ru for the 2 cases. Since RuO2
> forces you to have r(Ru)=2.0), use it also for hcp-Ru.
> (I don't think the effect will be very large, but ...)
>
> b) You cannot do these calculations with just ONE k-point !
> For metallic Ru you should use something like "1" when running
> x kgen;
> and since also RuO2 is metallic, use a similar number (maybe 5000, since
> RuO2 contains more atoms/cell than Ru).
>
> c) Finally, check how much the differences in :RTO   depend on
> RKMAX (case.in1; 7 by default). Once you have the first scf-calculation
> saved, increase it to 8, do another run_lapw and compare the
> resulting RTO
>
> The possible errors are not so easy to quantify. Besides computational
> parameters (which you can check as mentioned above), the error from
> DFT is hard to quantify and only from experience for a certain
> quantity in comparison with experiment we can estimate it.
>  >From my experience with Isomer shifts in Fe (M?ssbauer), it should
> be ok within 10-20 %, but it could be different for Ru 
>
>
>
> ForwardedMessage.eml
> Subject:
> Electron density at ruthenium nucleus
> From:
> Robert Larson  >
> Date:
> 01/05/2013 06:13 PM
> To:
> wien at zeus.theochem.tuwien.ac.__at
> 
>
>
> Hello,
> I would like to compare the change in electron density at the
> nucleus of a ruthenium atom in an Ru crystal versus in (rutile)
> ruthenium oxide, RuO2.  This is for Ru97 electron capture decay half
> life predictions.
>
> I am seeing a difference of 0.02% for total electron density by
> comparing the :RTO001 values for each case -- which agrees well with
> experimental data.  I have attached the struct and scf files for
> each case.
>
> My questions are 1) do these calculations look reasonable? and 2)
> what would an estimate be for the uncertainty of :RTO electron
> density values?
>
> I am running WIEN2k_12.1 (Release 22/7/2012) under mac OSX 10.8.2
> and Intel Fortran composer_xe_2011_sp1.9.289.
>
> Thanks very much,
> Robert Larson
> Colorado School of Mines
> Golden, CO
>
> --
>
>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
>

-- 

   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] lapw7

[Wien] CORE electrons leak out of MT-sphere !!!!

[Wien] need help

[Wien] lapw7

[Wien] need help

[Wien] warning: !!! Struct file is not consistent with space group found

[Wien] CORE electrons leak out of MT-sphere !!!!

[Wien] Electron density at ruthenium nucleus

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