 Re: Patch 3.9.3 to OpenMX Ver. 3.9 ( No.1 ) |
- Date: 2021/08/14 05:09
- Name: T. Ozaki
- Dear all,
A patch 3.9.4 for OpenMX Ver. 3.9 has been released at
http://www.openmx-square.org/download.html
The release note is available at
http://www.openmx-square.org/bugfixed/21Aug14/README.txt
Known bugs reported in the OpenMX Forum and also by users will be fixed by applying the patch.
How to apply the patch is found in README.txt.
Since the patch 3.9.3, released on Aug. 13th, 2021, does not include the following files:
MulPOnly.c
Occupation_Number_LDA_U.c
TRAN_Add_Density_Lead.c
neb_run.c
which have been patched by the patch 3.9.2, I have included those files in the patch 3.9.4.
Sorry for your inconvenience and thank you very much for your cooperation in advance.
Best regards,
Taisuke Ozaki
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| Re: Patch 3.9.3 to OpenMX Ver. 3.9 ( No.2 ) |
- Date: 2021/08/14 13:43
- Name: T. Ozaki
- Dear all,
A patch 3.9.5 to OpenMX Ver. 3.9 has been released at
http://www.openmx-square.org/download.html
since the directory structure of the patch 3.9.4, released on Aug. 14th, 2021,
may cause a trouble in the re-installation.
The purpose of the patch and how to apply it can be found at
http://www.openmx-square.org/bugfixed/21Aug14/README.txt
Sorry for your inconvenience and thank you very much for your cooperation in advance.
Best regards,
Taisuke Ozaki
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| Re: Patch 3.9.3 to OpenMX Ver. 3.9 ( No.3 ) |
- Date: 2021/08/21 13:13
- Name: T. Ozaki
- Dear all,
To resolve an issue reported at
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2875
a patch 3.9.6 to OpenMX Ver. 3.9 has been released at
http://www.openmx-square.org/download.html
The purpose of the patch and how to apply it can be found at
http://www.openmx-square.org/bugfixed/21Aug21/README.txt
Thank you very much for your cooperation in advance.
Best regards,
Taisuke Ozaki
|
| Re: Patch 3.9.3 to OpenMX Ver. 3.9 ( No.4 ) |
- Date: 2021/09/15 09:42
- Name: T. Ozaki
- Dear all,
A patch 3.9.7 to OpenMX Ver. 3.9 has been released at
http://www.openmx-square.org/download.html
An instability issue of DFT-D2 and DFT-D3 has been fixed and the variable cell optimization
including DFT-D2 and DFT-D3 has been supported. Also, the compilation issue of MulPOnly has
been fixed. All the purposes of the patch and how to apply it can be found at
http://www.openmx-square.org/bugfixed/21Sep15/README.txt
Thank you very much for your cooperation in advance.
Best regards,
Taisuke Ozaki
|
| Re: Patch 3.9.3 to OpenMX Ver. 3.9 ( No.5 ) |
- Date: 2021/09/28 09:53
- Name: T. Ozaki
- Dear all,
A patch 3.9.8 to OpenMX Ver. 3.9 has been released at
http://www.openmx-square.org/download.html
A bug related to DFT-D2 and DFT-D3 has been fixed.
All the purposes of the patch and how to apply it can be found at
http://www.openmx-square.org/bugfixed/21Sep28/README.txt
Thank you very much for your cooperation in advance.
Best regards,
Taisuke Ozaki
|
| Re: Patch 3.9.3 to OpenMX Ver. 3.9 ( No.6 ) |
- Date: 2021/10/17 22:25
- Name: T. Ozaki
- Dear all,
A patch 3.9.9 to OpenMX Ver. 3.9 has been released at
http://www.openmx-square.org/download.html
Related to Cluster_DFT_Col.c:
The calculation of the partial charge was not properly performed when only the Gamma point is employed.
All the purposes of the patch and how to apply it can be found at
http://www.openmx-square.org/bugfixed/21Oct17/README.txt
Thank you very much for your cooperation in advance.
Best regards,
Taisuke Ozaki
|
| Re: Patch 3.9.3 to OpenMX Ver. 3.9 ( No.7 ) |
- Date: 2021/10/20 12:40
- Name: Atsushi M. Ito
- Dear Prof. Ozaki
The file "openmx.c" in patch3.9.9 seems to be rollbacked to old version.
For example
- The date in line 3 is "Ver. 3.9 (26/July/2019)" in patch3.9.9, while this date is "Ver. 3.9 (13/Aug./2021)" in patch3.9.6.
- conditions by "if" sentence for "(dftD_switch==1 && version_dftD)" are vanished, by comparison with patch3.9.6.
Could you please confirm it?
Thank you very much for your active development.
Best regards,
A. M. Ito
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Patch 3.9.3 to OpenMX Ver. 3.9