As already mentione by L.Marks, you cannot remove the semicore 3s line
for a Ti atom. The "band ranges too large" error is a follow up error
due to this change.
We need more exact information. What means "frequently" ???
Does the error occur already in the first cycle (after init_lapw) or
after a couple of scf cycles ??
Or does it occur after you changed the lattice parameters ??
Is this sequential or mpi-parallel ??
What is :rkm in case.scf1
I also do not understand:
I wanted to optimize volume of ti2c nanotube ... ????
How are you trying this ??? For your 1D system, you can only optimize
the c-parameter, but should not change a,b.
Am 13.02.2020 um 14:21 schrieb hajar.nejatip...@yahoo.com:
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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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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