[Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sat Sep 23 20:15:30 CEST 2017
I guess it is not mentioned in the UG yet (I'll add this ...):
Unfortunately, HDLOs can only be used in a regular scf cycle without SO
A DOS (with case.qtl from lapw2) should be ok, but x qtl or optic cannot
be used with HDLOs).
Am 23.09.2017 um 18:39 schrieb Dürrschnabel, Michael:
> Dear Mr. Tran, dear Wien2k users,
>
>
> thanks for the hint. I tested it and it worked fine for the case that
> you neglect spin-orbit coupling. However, in this particular material
> system spin-orbit coupling plays an important role and should be
> switched on in your calculation. If you do so and run e.g.
>
>
> "runsp_lapw -p -so -orb -i 150 -ec 0.0001 -cc 0.01 -NI"
>
>
> the scf cycle runs up to LAPWSO. Afterwards, I get in the console:
>
>
> **
>
> *
> FERMI - Error
> cp: cannot stat '.in.tmp': No such file or directory
> > stop error
>
> The file "uplapw2.error"- the only error file with non-zero file size-
> contains the following output:
>
> 'FERMI' - # of eigenvalues eq 0, check case.scf1
> ** testerror: Error in Parallel LAPW2
>
> There is no further error output.
>
> *
>
> *Best regards,*
>
> *
> *
>
> *Michael Duerrschnabel
> *
>
> *
> *
>
> *Additional info:*
>
> *
> *
>
> *case.inso (created by initso)*
>
> *
> *
>
> **
>
> *
> WFFIL
> 4 0 0 llmax,ipr,kpot
> -10 1.5 Emin, Emax
> 0 0 1 h,k,l (direction of magnetization)
> 3 number of atoms with RLO
> 1 -1.58 0.0010 CONT atom-number, E-param for RLO
> 2 -4.56 0.0001 STOP atom-number, E-param for RLO
> 3 -4.56 0.0001 STOP atom-number, E-param for RLO
> 0 0 number of atoms without SO, atomnumbers
>
> *
>
> ------------------------------------------------------------------------
> *Von:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> im Auftrag von
> tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>
> *Gesendet:* Freitag, 22. September 2017 21:34:13
> *An:* A Mailing list for WIEN2k users
> *Betreff:* Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
> Hi,
> the number of lines for the 1st atom is 7 since you added an HDLO:
> "0.30 6 0" --> "0.30 7 0"
>
> FT
>
> On Friday 2017-09-22 18:20, MD wrote:
>
>>Date: Fri, 22 Sep 2017 18:20:37
>>From: MD <duerrschnabel at geo.tu-darmstadt.de>
>>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>To: wien at zeus.theochem.tuwien.ac.at
>>Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
>>
>> Dear Wien2k users,
>>
>> I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states
>> using Wien2k v 17.1. LDA as exchange-correlation potential was selected.
>> The system is spin-polarized and you need spin-orbit and the Hubbard U
>> corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the
>> Fermi level. The RMT's of Sm are quite large in this system and, thus,
>> it might be of advance to use HDLO's for the Sm f states (my case.in1
>> see below). However, LAPW1 stops immediately whether spin-orbit or +U
>> was selected or not throwing the following error (the scf cycle was
>> started via wien2web):
>>
>> 'INILPW' - Invalid k-point file on unit 0
>>
>>
>> 'LAPW1' - INILPW aborted unsuccessfully.
>>
>> Did I make a mistake or is it a bug? The case.in1 file should be
>> correct, according to slide 16 of
>> http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf.
>
>> Please let me know if you need more information than added below.
>>
>> Best regards,
>>
>> Michael Duerrschnabel
>>
>>
>>
>> Additional info:
>>
>>
>> case.in1 file:
>>
>> WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)
>> 8 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN
>> WF,V-NMT,lib,gridshape,hm/lm)
>> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> APW/LAPW)
>> 0 0.30 0.0000 CONT 1
>> 0 -3.20 0.0001 STOP 1
>> 1 0.30 0.0000 CONT 1
>> 1 -1.58 0.0010 CONT 1
>> 3 0.30 0.0010 CONT 1 // APW+lo for Sm f states
>> 3 0.30 0.0010 CONT 2 // This should account for the HDLO of the
>> Sm f states
>> 2 0.30 0.0010 CONT 1
>> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> APW/LAPW)
>> 1 0.30 0.0000 CONT 1
>> 1 -4.56 0.0001 STOP 1
>> 2 0.30 0.0010 CONT 1
>> 0 0.30 0.0000 CONT 1
>> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> APW/LAPW)
>> 1 0.30 0.0000 CONT 1
>> 1 -4.56 0.0001 STOP 1
>> 2 0.30 0.0010 CONT 1
>> 0 0.30 0.0000 CONT 1
>> K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) /
>> nband
>>
>> -----------------------------------------------------------------------
>>
>> case.struct:
>>
>> SmCo5
>>
>> H LATTICE,NONEQUIV.ATOMS: 3 191_P6/mmm
>>
>> MODE OF CALC=RELA unit=ang
>>
>> 9.459973 9.459973 7.502405 90.000000 90.000000120.000000
>>
>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> MULT= 1 ISPLIT= 4
>> Sm NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 62.000
>>
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -2: X=0.33333333 Y=0.66666667 Z=0.00000000
>> MULT= 2 ISPLIT= 4
>> -2: X=0.66666667 Y=0.33333333 Z=0.00000000
>> Co NPT= 781 R0=0.00005000 RMT= 2.1900 Z: 27.000
>>
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000
>> MULT= 3 ISPLIT= 8
>> -3: X=0.50000000 Y=0.50000000 Z=0.50000000
>> -3: X=0.00000000 Y=0.50000000 Z=0.50000000
>> Co NPT= 781 R0=0.00005000 RMT= 2.1900 Z: 27.000
>>
>> LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000
>> -0.5000000 0.8660254 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 24 NUMBER OF SYMMETRY OPERATIONS
>> -1 0 0 0.00000000
>> -1 1 0 0.00000000
>> 0 0-1 0.00000000
>> 1
>> -1 0 0 0.00000000
>> -1 1 0 0.00000000
>> 0 0 1 0.00000000
>> 2
>> -1 1 0 0.00000000
>> -1 0 0 0.00000000
>> 0 0-1 0.00000000
>> 3
>> -1 1 0 0.00000000
>> -1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 4
>> -1 0 0 0.00000000
>> 0-1 0 0.00000000
>> 0 0-1 0.00000000
>> 5
>> -1 0 0 0.00000000
>> 0-1 0 0.00000000
>> 0 0 1 0.00000000
>> 6
>> -1 1 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0-1 0.00000000
>> 7
>> -1 1 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0 1 0.00000000
>> 8
>> 0-1 0 0.00000000
>> -1 0 0 0.00000000
>> 0 0-1 0.00000000
>> 9
>> 0-1 0 0.00000000
>> -1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 10
>> 0 1 0 0.00000000
>> -1 1 0 0.00000000
>> 0 0-1 0.00000000
>> 11
>> 0 1 0 0.00000000
>> -1 1 0 0.00000000
>> 0 0 1 0.00000000
>> 12
>> 0-1 0 0.00000000
>> 1-1 0 0.00000000
>> 0 0-1 0.00000000
>> 13
>> 0-1 0 0.00000000
>> 1-1 0 0.00000000
>> 0 0 1 0.00000000
>> 14
>> 0 1 0 0.00000000
>> 1 0 0 0.00000000
>> 0 0-1 0.00000000
>> 15
>> 0 1 0 0.00000000
>> 1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 16
>> 1-1 0 0.00000000
>> 0-1 0 0.00000000
>> 0 0-1 0.00000000
>> 17
>> 1-1 0 0.00000000
>> 0-1 0 0.00000000
>> 0 0 1 0.00000000
>> 18
>> 1 0 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0-1 0.00000000
>> 19
>> 1 0 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0 1 0.00000000
>> 20
>> 1-1 0 0.00000000
>> 1 0 0 0.00000000
>> 0 0-1 0.00000000
>> 21
>> 1-1 0 0.00000000
>> 1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 22
>> 1 0 0 0.00000000
>> 1-1 0 0.00000000
>> 0 0-1 0.00000000
>> 23
>> 1 0 0 0.00000000
>> 1-1 0 0.00000000
>> 0 0 1 0.00000000
>> 24
>>
>>
>>
>> --
>> Dr. Michael Dürrschnabel
>> Technische Universität Darmstadt
>> Department of Material- and Geosciences
>> Raum/room: 52
>> Alarich-Weiß-Straße 2
>> D-64287 Darmstadt
>>
>> Tel. +49(0)6151 16-22309
>> _______________________________________________
>> Wien mailing list
>> Wien at 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
>>
>
>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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