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[徐志平 <xzp02@mails.tsinghua.edu.cn>]

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Content preview:  Dear Abiniters: When I do cell variable relaxation of
  (5,0) carbon nanotube, the program stopped and reported a bug, I post
  it here, the corresponding files are attached. I hope someone can help
  me. Another question, does anyone know how to introduce the no local
  van der waals interaction in ABINIT more correctly? As I know, as
  Rydberg commented recently (PRL 91, 12 126402 (2003), LDA and GGA can
  not describe such systems exactly. So can anyone give me some advice on
  this? Thanks a lot. [...] 

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--- Begin Message ---

• From: 徐志平 <xzp02@mails.tsinghua.edu.cn>
• To: <forum@abinit.org>
• Subject: BUG Report
• Date: Thu, 27 Nov 2003 09:09:04 +0800
• Importance: Normal

Dear Abiniters:

When I do cell variable relaxation of (5,0) carbon nanotube, the
program stopped and reported a bug, I post it here, the corresponding
files are attached. I hope someone can help me.
Another question, does anyone know how to introduce the no local van
der waals interaction in ABINIT more correctly? As I know, as Rydberg
commented recently (PRL 91, 12 126402 (2003), LDA and GGA can not
describe such systems exactly. So can anyone give me some advice on
this?
Thanks a lot.

Best Regards.


ZP


appendix, tail of 5x0.tmp:
--Begin Here---
vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
11385
eigenvalues (hartree) for 43 bands
after 2 non-SCF iterations with 4 CG line
minimizations
-6.4399E-01 -6.0516E-01 -6.0485E-01 -5.1439E-01 -5.1364E-01 -4.5221E-01
-4.1693E-01 -4.1646E-01 -4.1028E-01 -4.0024E-01 -3.9960E-01 -3.8413E-01
-3.8401E-01 -3.3206E-01 -3.3120E-01 -2.7699E-01 -2.7658E-01 -2.3378E-01
-2.3354E-01 -2.1852E-01 -2.1688E-01 -2.1472E-01 -1.8653E-01 -1.8615E-01
-1.6975E-01 -1.6900E-01 -1.4992E-01 -8.8883E-02 -8.8583E-02 -5.7005E-02
-5.6634E-02 -3.4625E-02 -3.2110E-02 -2.1351E-02 -8.1458E-03 1.1944E-03
3.8107E-02 4.9567E-02 5.0239E-02 7.6222E-02 7.7556E-02 9.4963E-02
9.5848E-02

Non-SCF iterations; k pt # 16 k= -0.25000 0.12500 0.00000 band
residuals:
res: 5.10E-09 4.67E-09 4.79E-09 3.46E-09 2.37E-09 3.87E-09
4.17E-09 2.85E-09
res: 4.53E-09 3.90E-09 6.10E-09 2.88E-09 6.41E-09 1.56E-09
1.17E-09 3.61E-09
res: 2.87E-09 3.47E-09 2.13E-09 2.33E-09 2.29E-09 4.71E-09
2.66E-09 3.73E-09
res: 5.18E-09 5.43E-09 3.05E-09 3.41E-09 1.70E-09 6.22E-09
5.37E-09 3.46E-09
res: 2.25E-09 5.03E-09 2.62E-09 1.77E-09 2.59E-09 1.75E-09
1.86E-09 2.71E-09
res: 3.19E-09 4.22E-09 2.35E-09
ene: -6.44E-01 -6.05E-01 -6.05E-01 -5.15E-01 -5.14E-01 -4.52E-01
-4.17E-01 -4.17E-01
ene: -4.10E-01 -4.00E-01 -4.00E-01 -3.84E-01 -3.84E-01 -3.32E-01
-3.31E-01 -2.77E-01
ene: -2.77E-01 -2.34E-01 -2.34E-01 -2.19E-01 -2.17E-01 -2.15E-01
-1.86E-01 -1.86E-01
ene: -1.69E-01 -1.69E-01 -1.50E-01 -8.89E-02 -8.87E-02 -5.68E-02
-5.66E-02 -3.50E-02
ene: -3.31E-02 -2.15E-02 -8.28E-03 8.05E-04 3.78E-02 5.02E-02
5.05E-02 7.57E-02
ene: 7.83E-02 9.52E-02 9.57E-02
vtowfk : number of one-way 3D ffts skipped in vtowfk until now =
11388
eigenvalues (hartree) for 43 bands
after 2 non-SCF iterations with 4 CG line
minimizations
-6.4413E-01 -6.0518E-01 -6.0484E-01 -5.1456E-01 -5.1368E-01 -4.5230E-01
-4.1698E-01 -4.1654E-01 -4.1036E-01 -4.0032E-01 -3.9967E-01 -3.8434E-01
-3.8408E-01 -3.3212E-01 -3.3130E-01 -2.7700E-01 -2.7665E-01 -2.3384E-01
-2.3358E-01 -2.1863E-01 -2.1676E-01 -2.1517E-01 -1.8648E-01 -1.8618E-01
-1.6911E-01 -1.6880E-01 -1.4995E-01 -8.8877E-02 -8.8680E-02 -5.6815E-02
-5.6569E-02 -3.5015E-02 -3.3111E-02 -2.1483E-02 -8.2819E-03 8.0457E-04
3.7819E-02 5.0158E-02 5.0480E-02 7.5711E-02 7.8289E-02 9.5198E-02
9.5721E-02

Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.12500 band
residuals:

contract_int_list: BUG -
For the routine sqnorm_g,
the value of "istwf_k" should belong to the list : 1 2 3 4 5
6 7 8 9.
However, istwf_k = 1.
Action : contact ABINIT group.

Delivered 7 WARNINGs and 6 COMMENTs to log file.

leave_new : decision taken to exit ...
--End Here---

-------------------------------------------
徐 志平 / Mr. Xu ZhiPing
Ph.D Candidate
Room: 3405, Phone: 86-10-62783814
Department of Mechanics,
Qinghua University, Beijing, CHINA
-------------------------------------------

Attachment: 5x0.files
Description: Binary data

Attachment: 5x0.in
Description: Binary data

--- End Message ---