Run x dstart
and you should see a more informative error message.
Also check case.outputs for any errors
case.struct if the sysmmetry operations have been
written to this file at the bottom.
Am 4/28/21 um 1:55 PM schrieb 413119...@nitt.edu:
sir
i am using wien2k19.2 in my ubuntu system.when i run the
initialization using w2web i am getting the error below.I tried some
trouble shooting methods still not able to rectify the error
dstart -p > & .mist (22:32:09) n stop error n
next is dstart
110 k-points generated, ndiv= 10 10 10
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
length of reciprocal lattice vectors: 1.164 1.164 1.164 10.000
10.000 10.000
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
STOP KGEN ENDS
next is kgen
inputfiles prepared
inputfiles prepared (22:32:09)
atom 2 has a large sphere and is a heavy element, consider setting HDLOs
and/or larger LVNS
atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
STOP LSTART ENDS
ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
select core state
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
SELECT ENERGY to separate core and valence states:
PBESOL [(19) GGA of Perdew etal. 2008]
WC [(11) GGA of Wu-Cohen 2006]
LDA [( 5)]
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
SELECT XCPOT:
next is lstart
0.0u 0.0s 0:00.00 0.0% 0+0k 8+40io 0pf+0w
symmetry (22:32:08) SPACE GROUP CONTAINS INVERSION
next is symmetry
Number and name of space group: 166 (R -3 m)
NOTE: atom positions and space group operations
Names of point group: 3m1 3m1 C3v
Names of point group: -3m1 -3 2/m 1 D3d
Names of point group: -3m1 -3 2/m 1 D3d
sgroup (22:32:08) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
next is sgroup
0.0u 0.0s 0:00.03 100.0% 0+0k 1656+88io 6pf+0w
SUMS TO 4.24000 LT. NN-DIST= 4.26319
RMT( 3)=1.91000 AND RMT( 2)=2.33000
ATOM 3 O ATOM 2 Yb
SUMS TO 4.24000 LT. NN-DIST= 4.26319
RMT( 2)=2.33000 AND RMT( 3)=1.91000
ATOM 2 Yb ATOM 3 O
SUMS TO 4.26000 LT. NN-DIST= 4.72410
RMT( 1)=2.35000 AND RMT( 3)=1.91000
ATOM 1 Na ATOM 3 O
iix,iiy,iiz 5 5 5 31.636389999999999
31.636389999999999 155.79286500000001
DSTMAX: 34.586016030000003
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about 1.d-5, 20)]
STOP NN ENDS
next is nn
next is setrmt
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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
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SEARCH the MAILING-LIST at:
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