CRYSTAL03 - Help needed
- From: "Dr. Alexander Hofmann" <ah ><
chemie.hu-berlin.de>
- Subject: CRYSTAL03 - Help needed
- Date: Thu, 16 Jun 2005 18:46:03 +0200
Hello,
I've tested the monoclinic structure with your setting (and PW instead of B3LYP)
and it did not work, too. However I made some changes and it started calculating
...
I checked the geometry and it looks a little weird, I found bond distances of
0.67 A, which is even for hydrides small. So I'd suggest have a close look what
crystal is doing with your input. This can be (easily) achieved by giving
COORPRT in the geometry section. Have a look at the modified input.
Anyway it only started after modifying the k-points ( to 4 4 4 ).
TOLINTEG is also worth a look, the settings I use are converged for my cases
(less than 0.1 kJ difference in total energy to the better setting)
The other input (ccl1.in) works just fine, but I've got a 64 bit filesystem. The
integrals (channel 44) are growing beyond your limit (probably 2GB). Maybe it's
a good idea to do direct scf in your case to avoid large files for the start. Or
use a modern filesystem for larger files.
Hth
Alex
--
Dr. Alexander Hofmann
Humboldt-Universitaet zu Berlin
Institut fuer Chemie
Arbeitsgruppe Quantenchemie
Post: Unter den Linden 6
10099 Berlin
Visitors: Brook-Taylor-Strasse 2
12489 Berlin
ah >< chemie.hu-berlin.de
Tel.: +49-30-2093-7138
Fax.: +49-30-2093-7136
http://www.chemie.hu-berlin.de/ag_sauer/index.html
PGP-Key: wwwkeys.de.pgp.net ID: D9D62D35
AlH4 SUPERCELL
CRYSTAL
0 0 0
88
5.021 11.346
3
11 0.0 0.25 0.125
13 0.0 0.25 0.625
1 0.2335 0.3918 0.5439
SUPERCEL
2 0 0
0 2 0
0 0 2
COORPRT
ENDG
11 4
0 0 8 2. 1.
56700. 0.000225
8060. 0.00191
1704. 0.01105
443.6 0.05006
133.1 0.1691
45.8 0.3658
17.75 0.3998
7.38 0.1494
0 1 5 8. 1.
119.0 -0.00673 0.00803
25.33 -0.0798 0.0639
7.80 -0.0793 0.2074
3.00 0.3056 0.3398
1.289 0.5639 0.3726
0 1 1 0. 1.
0.578 1. 1.
0 1 1 0. 1.
0.323 1. 1.
13 5
0 0 8 2. 1.
70510.0 0.000226
10080.0 0.0019
2131.0 0.0110
547.5 0.0509
163.1 0.1697
54.48 0.3688
19.05 0.3546
5.402 0.0443
0 1 5 8. 1.
139.6 -0.01120 0.0089
32.53 -0.1136 0.0606
10.23 -0.0711 0.1974
3.810 0.5269 0.3186
1.517 0.7675 0.2995
0 1 1 0. 1.
0.59 1. 1.
0 1 1 0. 1.
0.35 1. 1.
0 3 1 0. 1.
0.51 1. 1.
1 4
0 0 5 2.0 1.0
120.0 0.000267
40.0 0.002249
12.8 0.006470
3.98 0.03291
1.21 0.09551
0 0 1 0.0 1.0
0.47 1.0
0 0 1 0.0 1.0
0.14 1.0
0 2 1 0.0 1.0
0.30 1.0
99 0
PRINT
ENDBS
BIPOSIZE
3103200
DFT
EXCHANGE
PWGGA
CORRELAT
PWGGA
END
END
8 0 8
FMIXING
30
MAXCYCLE
50
PPAN
ENDSCF
AlH4 SUPERCELL
CRYSTAL
0 0 0
11
5.33 5.53 7.68 90.103
6
13 0.0 0.0 0.0
11 0.0 0.0 0.5
11 0.9897 0.4532 0.2535
1 0.1000 0.0481 0.2164
1 0.2281 0.3307 0.5437
1 0.1608 0.2673 0.9366
SUPERCEL
2 0 0
0 2 0
0 0 2
COORPRT
ENDG
11 4
0 0 8 2. 1.
56700. 0.000225
8060. 0.00191
1704. 0.01105
443.6 0.05006
133.1 0.1691
45.8 0.3658
17.75 0.3998
7.38 0.1494
0 1 5 8. 1.
119.0 -0.00673 0.00803
25.33 -0.0798 0.0639
7.80 -0.0793 0.2074
3.00 0.3056 0.3398
1.289 0.5639 0.3726
0 1 1 0. 1.
0.578 1. 1.
0 1 1 0. 1.
0.323 1. 1.
13 5
0 0 8 2. 1.
70510.0 0.000226
10080.0 0.0019
2131.0 0.0110
547.5 0.0509
163.1 0.1697
54.48 0.3688
19.05 0.3546
5.402 0.0443
0 1 5 8. 1.
139.6 -0.01120 0.0089
32.53 -0.1136 0.0606
10.23 -0.0711 0.1974
3.810 0.5269 0.3186
1.517 0.7675 0.2995
0 1 1 0. 1.
0.59 1. 1.
0 1 1 0. 1.
0.35 1. 1.
0 3 1 0. 1.
0.51 1. 1.
1 4
0 0 5 2.0 1.0
120.0 0.000267
40.0 0.002249
12.8 0.006470
3.98 0.03291
1.21 0.09551
0 0 1 0.0 1.0
0.47 1.0
0 0 1 0.0 1.0
0.14 1.0
0 2 1 0.0 1.0
0.30 1.0
99 0
PRINT
ENDBS
BIPOSIZE
3103200
DFT
EXCHANGE
PWGGA
CORRELAT
PWGGA
END
TOLINTEG
8 8 8 8 16
END
4 4 4
FMIXING
30
MAXCYCLE
50
PPAN
ENDSCF