date:20160513

Re: [Wien] (no subject)

2016-05-13 Thread Peter Blaha

Checkout your case.in2c file. It must contain TOT or FOR, but it looks 
you just have FER



Am 13.05.2016 um 18:53 schrieb saurabh samant:

Dear WIEN2k users

I have done a GGA+U+SO calculation. After its convergence, calculated
dos followed by bandstructure successfully. Sir, after that I again
tried to calculate dos after bandstructure. For that I have done *x
kgen* followed by *runsp_lapw -orb -so -p -NI* but I got the following
error:


[saurabh@saurabh cdcr2s4ggau]$ runsp_lapw -orb -so -p -NI
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPWSO END
LAPWSO END
LAPWSO END
LAPW2 - FERMI; weighs written
LAPW2 - FERMI; weighs written
LAPWDM END
LAPWDM END
LAPWDM END
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
Image  PCRoutineLine
Source
sumpara004999AE  Unknown   Unknown  Unknown
sumpara00498446  Unknown   Unknown  Unknown
sumpara00455872  Unknown   Unknown  Unknown
sumpara0041961C  Unknown   Unknown  Unknown
sumpara00418B3C  Unknown   Unknown  Unknown
sumpara00425978  Unknown   Unknown  Unknown
sumpara00412F19  scfsum_   126  scfsum.f
sumpara0041058E  MAIN__219
sumpara.f
sumpara0040314C  Unknown   Unknown  Unknown
libc.so.6  00333A42169D  Unknown   Unknown  Unknown
sumpara00403049  Unknown   Unknown  Unknown
 CORE  END
 CORE  END
 MIXER END
in cycle 2ETEST: 192.705734745000   CTEST: 5.5420564
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPWSO END
LAPWSO END
LAPWSO END
LAPW2 - FERMI; weighs written
LAPW2 - FERMI; weighs written
LAPWDM END
LAPWDM END
LAPWDM END
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
Image  PCRoutineLine
Source
sumpara004999AE  Unknown   Unknown  Unknown
sumpara00498446  Unknown   Unknown  Unknown
sumpara00455872  Unknown   Unknown  Unknown
sumpara0041961C  Unknown   Unknown  Unknown
sumpara00418B3C  Unknown   Unknown  Unknown
sumpara00425978  Unknown   Unknown  Unknown
sumpara00412F19  scfsum_   126  scfsum.f
sumpara0041058E  MAIN__219
sumpara.f
sumpara0040314C  Unknown   Unknown  Unknown
libc.so.6  00333A42169D  Unknown   Unknown  Unknown
sumpara00403049  Unknown   Unknown  Unknown
 CORE  END
 CORE  END
 MIXER END
in cycle 3ETEST: 96.35786633   CTEST: 5.5429002
 LAPW0 END
.
.

Plz guide for the detail steps for the stated purpose.

With Regards
Saurabh Samanta


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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] (no subject)

2016-05-13 Thread saurabh samant

This is only for testing. Plz ignore it.

On Sat, May 14, 2016 at 12:44 AM, saurabh samant 
wrote:

> This is only for testing, Plz ignore it.
>
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[Wien] (no subject)

2016-05-13 Thread saurabh samant

This is only for testing, Plz ignore it.
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Re: [Wien] cohesive energy

2016-05-13 Thread Zsolt Rak

Thank you Prof. Blaha,

Your explanation makes sense. Of course an alternative method to calculate
formation and cohesive energies  would be to combine experimental data with
DFT energies, such as the method described in Phys. Rev. B 85, 115104
(2012). This way one would avoid calculations of metallic/gaseous phases
and of free atoms.

Thanks,
Zsolt

On Fri, May 13, 2016 at 2:22 PM, Peter Blaha 
wrote:

> I would answer it differently:
>
> No, it does not really make sense to use LDA+U for an atom;  but there are
> not many other chances to calculate formation or cohesive energies.
>
> For such quantities one MUST do all calculations with exactly the same
> calculational parameters and of course also with identical
> DFT-approximations.
>
> In all cases, where for one or the other system a certain approximation is
> not very good, the corresponding E-differences are of course very
> problematic.
>
> So if you compare a TM oxide with free TM and O atoms, all approximations
> must be the same.
>
> Of course for a TMO GGA+U is probably much better, but I would NOT say
> this for a free atom.
> You can test the sensitivity of your results be repeating the same
> E-difference using GGA (or even better a meta-GGA), i.e. you treat the atom
> more meaningful, but may even have a "metallic" TMO.
>
> The situation is similar for a formation energy of a TMO with respect to
> the metallic element and O2. GGA+U for bcc Fe with a sizable U gives
> magnetic moments up to 3 mB !
>
>
>
> Am 13.05.2016 um 19:42 schrieb Zsolt Rak:
>
>> Does it make sense to perform LDA+U/GGA+U calculation on free, isolated
>> atom?
>>
>> On Thu, May 12, 2016 at 11:47 AM, Laurence Marks
>> > wrote:
>>
>> To obtain reasonable results you have to be fully consistent with
>> everything, e.g. RMT, RKMAX, U's etc.
>>
>> On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak > > wrote:
>>
>> 
>> Dear users,
>>
>> I am calculating the cohesive energy of a series of transition
>> metal (TM) oxides and I have the following questions: because
>> the energy of the TMO is calculated within the LDA+U framework
>> should I use the same LDA+U for the free atoms? Does it make
>> sense to subtract LDA+U/GGA+U energies of oxides from LDA/GGA
>> energies of free atoms? Does it make sense to use LDA+U/GGA+U
>> for free atom calculations?
>> Thanks,
>> Zsolt
>>
>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu
>>  ; Corrosion in 4D:
>> MURI4D.numis.northwestern.edu 
>> Partner of the CFW 100% program for gender
>> equity, www.cfw.org/100-percent 
>> Co-Editor, Acta Cryst A
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at > Wien@zeus.theochem.tuwien.ac.at>
>> 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
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
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>>
>>
> --
> --
> 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.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>
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Re: [Wien] cohesive energy

2016-05-13 Thread Peter Blaha


I would answer it differently:

No, it does not really make sense to use LDA+U for an atom;  but there 
are not many other chances to calculate formation or cohesive energies.


For such quantities one MUST do all calculations with exactly the same 
calculational parameters and of course also with identical 
DFT-approximations.


In all cases, where for one or the other system a certain approximation 
is not very good, the corresponding E-differences are of course very 
problematic.


So if you compare a TM oxide with free TM and O atoms, all 
approximations must be the same.


Of course for a TMO GGA+U is probably much better, but I would NOT say 
this for a free atom.
You can test the sensitivity of your results be repeating the same 
E-difference using GGA (or even better a meta-GGA), i.e. you treat the 
atom more meaningful, but may even have a "metallic" TMO.


The situation is similar for a formation energy of a TMO with respect to 
the metallic element and O2. GGA+U for bcc Fe with a sizable U gives 
magnetic moments up to 3 mB !




Am 13.05.2016 um 19:42 schrieb Zsolt Rak:

Does it make sense to perform LDA+U/GGA+U calculation on free, isolated
atom?

On Thu, May 12, 2016 at 11:47 AM, Laurence Marks
> wrote:

To obtain reasonable results you have to be fully consistent with
everything, e.g. RMT, RKMAX, U's etc.

On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak > wrote:


Dear users,

I am calculating the cohesive energy of a series of transition
metal (TM) oxides and I have the following questions: because
the energy of the TMO is calculated within the LDA+U framework
should I use the same LDA+U for the free atoms? Does it make
sense to subtract LDA+U/GGA+U energies of oxides from LDA/GGA
energies of free atoms? Does it make sense to use LDA+U/GGA+U
for free atom calculations?
Thanks,
Zsolt




--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
 ; Corrosion in 4D:
MURI4D.numis.northwestern.edu 
Partner of the CFW 100% program for gender
equity, www.cfw.org/100-percent 
Co-Editor, Acta Cryst A

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--
--
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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] cohesive energy

2016-05-13 Thread Zsolt Rak

Does it make sense to perform LDA+U/GGA+U calculation on free, isolated
atom?

On Thu, May 12, 2016 at 11:47 AM, Laurence Marks 
wrote:

> To obtain reasonable results you have to be fully consistent with
> everything, e.g. RMT, RKMAX, U's etc.
>
> On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak  wrote:
>
>> 
>> Dear users,
>>
>> I am calculating the cohesive energy of a series of transition metal (TM)
>> oxides and I have the following questions: because the energy of the TMO is
>> calculated within the LDA+U framework should I use the same LDA+U for the
>> free atoms? Does it make sense to subtract LDA+U/GGA+U energies of oxides
>> from LDA/GGA energies of free atoms? Does it make sense to use LDA+U/GGA+U
>> for free atom calculations?
>> Thanks,
>> Zsolt
>>
>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
> ___
> Wien mailing list
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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] cohesive energy

2016-05-13 Thread Laurence Marks

Yes

On Fri, May 13, 2016 at 12:42 PM, Zsolt Rak  wrote:

> Does it make sense to perform LDA+U/GGA+U calculation on free, isolated
> atom?
>
> On Thu, May 12, 2016 at 11:47 AM, Laurence Marks  > wrote:
>
>> To obtain reasonable results you have to be fully consistent with
>> everything, e.g. RMT, RKMAX, U's etc.
>>
>> On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak  wrote:
>>
>>> 
>>> Dear users,
>>>
>>> I am calculating the cohesive energy of a series of transition metal
>>> (TM) oxides and I have the following questions: because the energy of the
>>> TMO is calculated within the LDA+U framework should I use the same LDA+U
>>> for the free atoms? Does it make sense to subtract LDA+U/GGA+U energies of
>>> oxides from LDA/GGA energies of free atoms? Does it make sense to use
>>> LDA+U/GGA+U for free atom calculations?
>>> Thanks,
>>> Zsolt
>>>
>>
>>
>>
>> --
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought", Albert Szent-Gyorgi
>> www.numis.northwestern.edu ; Corrosion in 4D:
>> MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% program for gender equity,
>> www.cfw.org/100-percent
>> Co-Editor, Acta Cryst A
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> 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
>>
>>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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[Wien] (no subject)

2016-05-13 Thread saurabh samant

Dear WIEN2k users

I have done a GGA+U+SO calculation. After its convergence, calculated dos
followed by bandstructure successfully. Sir, after that I again tried to
calculate dos after bandstructure. For that I have done *x kgen* followed
by *runsp_lapw -orb -so -p -NI* but I got the following error:


[saurabh@saurabh cdcr2s4ggau]$ runsp_lapw -orb -so -p -NI
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPWSO END
LAPWSO END
LAPWSO END
LAPW2 - FERMI; weighs written
LAPW2 - FERMI; weighs written
LAPWDM END
LAPWDM END
LAPWDM END
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
Image  PCRoutineLine
Source
sumpara004999AE  Unknown   Unknown  Unknown
sumpara00498446  Unknown   Unknown  Unknown
sumpara00455872  Unknown   Unknown  Unknown
sumpara0041961C  Unknown   Unknown  Unknown
sumpara00418B3C  Unknown   Unknown  Unknown
sumpara00425978  Unknown   Unknown  Unknown
sumpara00412F19  scfsum_   126  scfsum.f
sumpara0041058E  MAIN__219
sumpara.f
sumpara0040314C  Unknown   Unknown  Unknown
libc.so.6  00333A42169D  Unknown   Unknown  Unknown
sumpara00403049  Unknown   Unknown  Unknown
 CORE  END
 CORE  END
 MIXER END
in cycle 2ETEST: 192.705734745000   CTEST: 5.5420564
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPWSO END
LAPWSO END
LAPWSO END
LAPW2 - FERMI; weighs written
LAPW2 - FERMI; weighs written
LAPWDM END
LAPWDM END
LAPWDM END
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 21, file
/home/saurabh/WIEN2k/cdcr2s4ggau/cdcr2s4ggau.scf2up_1
Image  PCRoutineLine
Source
sumpara004999AE  Unknown   Unknown  Unknown
sumpara00498446  Unknown   Unknown  Unknown
sumpara00455872  Unknown   Unknown  Unknown
sumpara0041961C  Unknown   Unknown  Unknown
sumpara00418B3C  Unknown   Unknown  Unknown
sumpara00425978  Unknown   Unknown  Unknown
sumpara00412F19  scfsum_   126  scfsum.f
sumpara0041058E  MAIN__219
sumpara.f
sumpara0040314C  Unknown   Unknown  Unknown
libc.so.6  00333A42169D  Unknown   Unknown  Unknown
sumpara00403049  Unknown   Unknown  Unknown
 CORE  END
 CORE  END
 MIXER END
in cycle 3ETEST: 96.35786633   CTEST: 5.5429002
 LAPW0 END
.
.

Plz guide for the detail steps for the stated purpose.

With Regards
Saurabh Samanta
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Re: [Wien] (no subject)

Re: [Wien] (no subject)

[Wien] (no subject)

Re: [Wien] cohesive energy

Re: [Wien] cohesive energy

Re: [Wien] cohesive energy

Re: [Wien] cohesive energy

[Wien] (no subject)

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