[Wien] FW: Error in lapw1
Tarek Hammad
hammad_tarek at hotmail.com
Sat Apr 23 02:07:42 CEST 2016
From: hammad_tarek at hotmail.com
To: wien-bounces at zeus.theochem.tuwien.ac.at
Subject: Error in lapw1
Date: Fri, 22 Apr 2016 23:58:14 +0000
Dear all
I am trying to perform spin polarized calculations for Er2Fe14Si3. I first of all get the structure file of the parent compound namely " Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50 k-points and RKMAX of 7.
However, I got this error:
" Error in LAPW1 'SELECT' - no energy limits found for atom 6 L= 0 'SELECT' - E-bottom -0.10368 E-top -200.00000 " !!!!!!.
I used the following structure file for the parent compound :
blebleble
H LATTICE,NONEQUIV.ATOMS 6 194 P63/mmc
MODE OF CALC=RELA unit=bohr
15.956281 15.956281 15.623878 90.000000 90.000000120.000000
ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 6 ISPLIT=15
-1: X=0.50000000 Y=0.50000000 Z=0.50000000
-1: X=0.00000000 Y=0.50000000 Z=0.00000000
-1: X=0.50000000 Y=0.00000000 Z=0.50000000
-1: X=0.50000000 Y=0.50000000 Z=0.00000000
-1: X=0.00000000 Y=0.50000000 Z=0.50000000
Fe NPT= 781 R0=.000050000 RMT= 2.00000 Z: 26.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33000000 Y=0.95940000 Z=0.25000000
MULT=12 ISPLIT=15
-2: X=0.37060000 Y=0.33000000 Z=0.75000000
-2: X=0.04060000 Y=0.37060000 Z=0.25000000
-2: X=0.67000000 Y=0.04060000 Z=0.75000000
-2: X=0.62940000 Y=0.67000000 Z=0.25000000
-2: X=0.95940000 Y=0.62940000 Z=0.75000000
-2: X=0.04060000 Y=0.67000000 Z=0.25000000
-2: X=0.37060000 Y=0.04060000 Z=0.75000000
-2: X=0.33000000 Y=0.37060000 Z=0.25000000
-2: X=0.95940000 Y=0.33000000 Z=0.75000000
-2: X=0.62940000 Y=0.95940000 Z=0.25000000
-2: X=0.67000000 Y=0.62940000 Z=0.75000000
Fe NPT= 781 R0=.000050000 RMT= 2.00000 Z: 26.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.33333333 Y=0.66666667 Z=0.10590000
MULT= 4 ISPLIT=15
-3: X=0.66666667 Y=0.33333333 Z=0.60590000
-3: X=0.33333333 Y=0.66666667 Z=0.39410000
-3: X=0.66666667 Y=0.33333333 Z=0.89410000
Fe NPT= 781 R0=.000050000 RMT= 2.00000 Z: 26.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.16510000 Y=0.33020000 Z=0.98360000
MULT=12 ISPLIT=15
-4: X=0.83490000 Y=0.16510000 Z=0.48360000
-4: X=0.66980000 Y=0.83490000 Z=0.98360000
-4: X=0.83490000 Y=0.66980000 Z=0.48360000
-4: X=0.16510000 Y=0.83490000 Z=0.98360000
-4: X=0.33020000 Y=0.16510000 Z=0.48360000
-4: X=0.66980000 Y=0.83490000 Z=0.51640000
-4: X=0.83490000 Y=0.66980000 Z=0.01640000
-4: X=0.16510000 Y=0.83490000 Z=0.51640000
-4: X=0.33020000 Y=0.16510000 Z=0.01640000
-4: X=0.16510000 Y=0.33020000 Z=0.51640000
-4: X=0.83490000 Y=0.16510000 Z=0.01640000
Fe NPT= 781 R0=.000050000 RMT= 2.00000 Z: 26.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.33333333 Y=0.66666667 Z=0.75000000
MULT= 2 ISPLIT=15
-5: X=0.66666667 Y=0.33333333 Z=0.25000000
Er NPT= 781 R0=.000010000 RMT= 2.00000 Z: 68.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.00000000 Y=0.00000000 Z=0.25000000
MULT= 2 ISPLIT=15
-6: X=0.00000000 Y=0.00000000 Z=0.75000000
Er NPT= 781 R0=.000010000 RMT= 2.00000 Z: 68.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
and after substitution:
blebleble
H LATTICE,NONEQUIV.ATOMS: 6194_P63/mmc
MODE OF CALC=RELA unit=bohr
15.956281 15.956281 15.623878 90.000000 90.000000120.000000
ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 6 ISPLIT= 8
-1: X=0.50000000 Y=0.50000000 Z=0.50000000
-1: X=0.00000000 Y=0.50000000 Z=0.50000000
-1: X=0.00000000 Y=0.50000000 Z=0.00000000
-1: X=0.50000000 Y=0.00000000 Z=0.50000000
-1: X=0.50000000 Y=0.50000000 Z=0.00000000
Si NPT= 781 R0=0.00010000 RMT= 1.8300 Z: 14.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.33000000 Y=0.95940000 Z=0.25000000
MULT=12 ISPLIT= 8
-2: X=0.67000000 Y=0.04060000 Z=0.75000000
-2: X=0.37060000 Y=0.33000000 Z=0.75000000
-2: X=0.62940000 Y=0.67000000 Z=0.25000000
-2: X=0.95940000 Y=0.33000000 Z=0.75000000
-2: X=0.04060000 Y=0.67000000 Z=0.25000000
-2: X=0.04060000 Y=0.37060000 Z=0.25000000
-2: X=0.95940000 Y=0.62940000 Z=0.75000000
-2: X=0.62940000 Y=0.95940000 Z=0.25000000
-2: X=0.37060000 Y=0.04060000 Z=0.75000000
-2: X=0.67000000 Y=0.62940000 Z=0.75000000
-2: X=0.33000000 Y=0.37060000 Z=0.25000000
Fe NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.33333333 Y=0.66666667 Z=0.10590000
MULT= 4 ISPLIT= 4
-3: X=0.66666667 Y=0.33333333 Z=0.89410000
-3: X=0.66666666 Y=0.33333333 Z=0.60590000
-3: X=0.33333334 Y=0.66666667 Z=0.39410000
Fe NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.16510000 Y=0.33020000 Z=0.98360000
MULT=12 ISPLIT= 8
-4: X=0.83490000 Y=0.66980000 Z=0.01640000
-4: X=0.83490000 Y=0.16510000 Z=0.48360000
-4: X=0.16510000 Y=0.83490000 Z=0.51640000
-4: X=0.33020000 Y=0.16510000 Z=0.48360000
-4: X=0.66980000 Y=0.83490000 Z=0.51640000
-4: X=0.66980000 Y=0.83490000 Z=0.98360000
-4: X=0.33020000 Y=0.16510000 Z=0.01640000
-4: X=0.83490000 Y=0.66980000 Z=0.48360000
-4: X=0.16510000 Y=0.33020000 Z=0.51640000
-4: X=0.16510000 Y=0.83490000 Z=0.98360000
-4: X=0.83490000 Y=0.16510000 Z=0.01640000
Fe NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 26.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -5: X=0.33333333 Y=0.66666667 Z=0.75000000
MULT= 2 ISPLIT= 4
-5: X=0.66666667 Y=0.33333333 Z=0.25000000
Er NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 68.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.00000000 Y=0.00000000 Z=0.25000000
MULT= 2 ISPLIT= 4
-6: X=0.00000000 Y=0.00000000 Z=0.75000000
Er NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 68.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 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 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 1 0 0.00000000
0 1 0-0.00000000
0 0 1 0.00000000
4
0-1 0-0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
5
0 1 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
6
0-1 0-0.00000000
1-1 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
1-1 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
10
1-1 0 0.00000000
1 0 0-0.00000000
0 0-1 0.00000000
11
1 0 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 0.50000000
13
0-1 0-0.00000000
1-1 0-0.00000000
0 0-1 0.50000000
14
-1 1 0 0.00000000
0 1 0-0.00000000
0 0-1 0.50000000
15
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0 1 0.50000000
16
0 1 0 0.00000000
1 0 0-0.00000000
0 0 1 0.50000000
17
0-1 0-0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
18
1-1 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
19
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
20
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
21
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
22
1-1 0 0.00000000
1 0 0-0.00000000
0 0 1 0.50000000
23
1 0 0 0.00000000
1-1 0 0.00000000
0 0-1 0.50000000
24
Would you help me please.
Thanks alot
Tarek Hammad.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160423/ffeeac5e/attachment.html>
More information about the Wien
mailing list