[Wien] Error in lapw1 and lapw2, frequently
Laurence Marks
laurence.marks at gmail.com
Thu Feb 13 14:49:17 CET 2020
You certainly should not make the change to case.in1 that you did! You
removed the linearization energy for the semicore Ti 2s state, so it is not
surprising that you get a ghostband error.
Since you only sent a partial struct file, it is hard to know exactly what
you are doing/what went wrong. I suspect that you have an inappropriate
model. I very strongly suggest that you use software to visualize your
structure to see if it makes sense. I use ATOMS (commercial but cheap);
XCrygen works with Wien2k and Jmol can read (or at least could) read struct
files -- there are others.
On Thu, Feb 13, 2020 at 7:23 AM hajar.nejatipoor at yahoo.com <
hajar.nejatipoor at yahoo.com> wrote:
> Dear P. Blaha and WIEN2K users
>
> I wanted to optimize volume of ti2c nanotube but i received
> some errors in lapw1 and lapw2. I used recommends in mailing list
> for example i used different RMTs for Ti and C, or changed energy
> parameter of one atom or deleted those line in case.in1 or set energy
> parameter to ( -1.33) for the atom ( an atom which reported in lapw1
> error) but my problem didn't solve.
>
>
> ** Error in Parallel LAPW1
> ** LAPW1 STOPPED at Sat Jan 25 12:28:03 +0330 2020
> ** check ERROR FILES!
> 'SELECT' - no energy limits found for atom 7 L= 0
> 'SELECT' - E-bottom -2.20384 E-top -200.00000
> 'SELECT' - no energy limits found for atom 7 L= 0
> 'SELECT' - E-bottom -2.20384 E-top -200.00000
> 'SELECT' - no energy limits found for atom 7 L= 0
> 'SELECT' - E-bottom -2.20384 E-top -200.00000
> 'SELECT' - no energy limits found for atom 7 L= 0
> 'SELECT' - E-bottom -2.20384 E-top -200.00000
> 'SELECT' - no energy limits found for atom 7 L= 0
> 'SELECT' - E-bottom -2.20384 E-top -200.00000
> 'SELECT' - no energy limits found for atom 7 L= 0
> 'SELECT' - E-bottom -2.20384 E-top -200.00000
> 'SELECT' - no energy limits found for atom 7 L= 0
> 'SELECT' - E-bottom -2.20384 E-top -200.00000
>
> (Or this error for atom 1 L=0)
>
> please see case.struct
>
> ASE generated
> P LATTICE,NONEQUIV.ATOMS: 18 83 P4/m
> RELA
> 80.329033 80.329033 5.499035 90.000000 90.000000 90.000000
> ATOM -1: X=0.77581879 Y=0.50000000 Z=0.50000000
> MULT= 4 ISPLIT= 8
> -1: X=0.22418121 Y=0.50000000 Z=0.50000000
> -1: X=0.50000000 Y=0.77581879 Z=0.50000000
> -1: X=0.50000000 Y=0.22418121 Z=0.50000000
> Ti1 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 22.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.63790940 Y=0.73886608 Z=0.50000000
> MULT= 4 ISPLIT= 8
> -2: X=0.36209060 Y=0.26113392 Z=0.50000000
> -2: X=0.26113392 Y=0.63790940 Z=0.50000000
> -2: X=0.73886608 Y=0.36209060 Z=0.50000000
> Ti2 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 22.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.36209060 Y=0.73886608 Z=0.50000000
> MULT= 4 ISPLIT= 8
> -3: X=0.63790940 Y=0.26113392 Z=0.50000000
> -3: X=0.26113392 Y=0.36209060 Z=0.50000000
> -3: X=0.73886608 Y=0.63790940 Z=0.50000000
> Ti3 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 22.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.76642049 Y=0.57138716 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -4: X=0.23357951 Y=0.42861284 Z=0.00000000
> -4: X=0.42861284 Y=0.76642049 Z=0.00000000
> -4: X=0.57138716 Y=0.23357951 Z=0.00000000
> Ti4 NPT= 781 R0=0.00005000 RMT= 2.0500 Z: 22.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> .
> .
> ATOM -17: X=0.52177782 Y=0.74892164 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -17: X=0.47822218 Y=0.25107836 Z=0.00000000
> -17: X=0.25107836 Y=0.52177782 Z=0.00000000
> -17: X=0.74892164 Y=0.47822218 Z=0.00000000
> C 5 NPT= 781 R0=0.00010000 RMT= 1.6100 Z: 6.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -18: X=0.29531644 Y=0.64332097 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -18: X=0.70468356 Y=0.35667903 Z=0.00000000
> -18: X=0.35667903 Y=0.29531644 Z=0.00000000
> -18: X=0.64332097 Y=0.70468356 Z=0.00000000
> C 6 NPT= 781 R0=0.00010000 RMT= 1.6100 Z: 6.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 2
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 3
> 0 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
> .
> .
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 3
> 0 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
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 7
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 8
>
>
> (case.in1 with my changes in l=0 of 7th atom and lmax=12 and RKM =5)
>
> GNU nano 2.9.8
>
> (case.in1 with my changes in L=0 of 7th atom and lmax=12 and RKM =5)
>
> WFFIL EF=-.18089969246666660615 (WFFIL, WFPRI, ENFIL, SUPWF)
> 5.00 12 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN
> WF,V-NMT,lib,gridshape,hm/lm)
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -4.30 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -2.54 0.0010 CONT 1
> 2 0.30 0.0010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -4.30 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -2.54 0.0010 CONT 1
> 2 0.30 0.0010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -4.30 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -2.54 0.0010 CONT 1
> 2 0.30 0.0010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -4.30 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -2.54 0.0010 CONT 1
> 2 0.30 0.0010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -4.30 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -2.54 0.0010 CONT 1
> 2 0.30 0.0010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -4.30 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -2.54 0.0010 CONT 1
> 2 0.30 0.0010 CONT 1
> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 1 0.30 0.0000 CONT 1
> 1 -2.54 0.0010 CONT 1
> 2 0.30 0.0010 CONT 1
> .
>
> .
>
> .
>
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -4.30 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 0 0.30 0.0000 CONT 1
> 0 -0.71 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -0.71 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -0.71 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -0.71 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> K-VECTORS FROM UNIT:4 -9.0 1.5 674 emin / de (emax=Ef+de) / nband
>
> after these changes lapw1 was be run and i received error in lapw2 and i
> started changes again and again.
>
> 'LAPW2' - semicore band-ranges too large, ghostbands ?
> ** testerror: Error in Parallel LAPW2
>
> please help me to solve this problem.
>
> thank you so much
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
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
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