[SIESTA-L] How to extract TB parameters from SIESTA
Dear everyone: I'm now interested in formulating a TB Hamilton from SIESTA. Any ideas and comments will be appreciated.
Re: [SIESTA-L] How to extract TB parameters from SIESTA
I think it cannot be done in siesta. Alternatively you can try LMTO. On Wed, Dec 3, 2014 at 2:07 PM, 邵德喜 dxshao...@gmail.com wrote: Dear everyone: I'm now interested in formulating a TB Hamilton from SIESTA. Any ideas and comments will be appreciated. -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*
Re: [SIESTA-L] How to extract TB parameters from SIESTA
Thanks, is LMTO here also a software about ab initial? 2014-12-03 16:42 GMT+08:00 Suman Chowdhury sumanchowdhur...@gmail.com: I think it cannot be done in siesta. Alternatively you can try LMTO. On Wed, Dec 3, 2014 at 2:07 PM, 邵德喜 dxshao...@gmail.com wrote: Dear everyone: I'm now interested in formulating a TB Hamilton from SIESTA. Any ideas and comments will be appreciated. -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*
Re: [SIESTA-L] error:forrtl: severe (174): SIGSEGV, segmentation fault occurred
Thanks. 2014-12-03 14:27 GMT+08:00 joyce79928cc . joyce79...@gmail.com: yes -- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩二 MOBILE：0930287221(中華) GMAIL：joyce79...@gmail.com wisdom4...@gmail.com 2014-12-03 14:18 GMT+08:00 邵德喜 dxshao...@gmail.com: Is that completed successfully? 2014-12-03 11:06 GMT+08:00 joyce79928cc . joyce79...@gmail.com: I changed my job to 1core calculation job -- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩二 MOBILE：0930287221(中華) GMAIL：joyce79...@gmail.com wisdom4...@gmail.com 2014-12-03 10:31 GMT+08:00 邵德喜 dxshao...@gmail.com: Have you ever solved the problem yet? I've found that this problem occurs in the part of transiesta calculation, then all of the jobs shut down at the same point from the OUTPUT just as follows: TRANSIESTA: Initializing lists From SIESTA: Efermi= -4.358 qc0 : 0.000 qcn0 : 250.519 nou,NGL,NGR:1664 208 208 rank 20 in job 1 i02n10_59047 caused collective abort of all ranks exit status of rank 20: killed by signal 9 Job /fs00/software/lsf/9.1/linux2.6-glibc2.3-x86_64/bin/intelmpi_wrapper /fs08/home/js_dxshao/bin/transiesta TID HOST_NAME COMMAND_LINESTATUS TERMINATION_TIME = == === === 0 i02n10 /fs08/home/js_dx Exit (status unknown) 1 i02n10 /fs08/home/js_dx Exit (status unknown) It's really so kind of all to give any advice ang guidence. Thanks in advance! 2014-11-30 20:13 GMT+08:00 joyce79928cc . joyce79...@gmail.com: Today I got this error, too -- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩二 MOBILE：0930287221(中華) GMAIL：joyce79...@gmail.com wisdom4...@gmail.com 2014-11-30 16:52 GMT+08:00 邵德喜 dxshao...@gmail.com: Dear all: I‘m sorry to disturb but today when I take transiesta calculation, error as follows occured: forrtl: severe (174): SIGSEGV, segmentation fault occurred Any suggestion will be appreciated. Dexi Shao
Re: [SIESTA-L] How to extract TB parameters from SIESTA
Yes. LMTO is another ab inito software which uses tight binding hamiltonian. From where you can get the TB parameter. LMTO is completely free. On Wed, Dec 3, 2014 at 2:32 PM, 邵德喜 dxshao...@gmail.com wrote: Thanks, is LMTO here also a software about ab initial? 2014-12-03 16:42 GMT+08:00 Suman Chowdhury sumanchowdhur...@gmail.com: I think it cannot be done in siesta. Alternatively you can try LMTO. On Wed, Dec 3, 2014 at 2:07 PM, 邵德喜 dxshao...@gmail.com wrote: Dear everyone: I'm now interested in formulating a TB Hamilton from SIESTA. Any ideas and comments will be appreciated. -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232* -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*
Re: [SIESTA-L] How to extract TB parameters from SIESTA
Thanks very much. 2014-12-03 17:24 GMT+08:00 Suman Chowdhury sumanchowdhur...@gmail.com: Yes. LMTO is another ab inito software which uses tight binding hamiltonian. From where you can get the TB parameter. LMTO is completely free. On Wed, Dec 3, 2014 at 2:32 PM, 邵德喜 dxshao...@gmail.com wrote: Thanks, is LMTO here also a software about ab initial? 2014-12-03 16:42 GMT+08:00 Suman Chowdhury sumanchowdhur...@gmail.com: I think it cannot be done in siesta. Alternatively you can try LMTO. On Wed, Dec 3, 2014 at 2:07 PM, 邵德喜 dxshao...@gmail.com wrote: Dear everyone: I'm now interested in formulating a TB Hamilton from SIESTA. Any ideas and comments will be appreciated. -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232* -- *Senior research fellow Dept. of Physics, University of Calcutta Kolkata- 79, West Bengal, India.* * Ph no-+91-9830512232*
[SIESTA-L] SIESTA Hamiltonian
Dear everyone: Where can we see SIESTA Hamiltonian from the OUTPUT. Thanks very much in advance.
Re: [SIESTA-L] SIESTA Hamiltonian
The Hamiltonian and overlap matrices are saved in either: systemlabel.HS or the systemlabel.HSX file. This is clearly stated in the manual. 2014-12-03 15:52 GMT+01:00 邵德喜 dxshao...@gmail.com: Dear everyone: Where can we see SIESTA Hamiltonian from the OUTPUT. Thanks very much in advance. -- Kind regards Nick
[SIESTA-L] PAO basis optimization
Hi siesta users, I have two questions:1/ I compiled the Optimizer simplex , so how we can optimize the PAO basis. I use DZP, and I vary the Energy shift, so how to do it ?2/ how to make (apply) a strain ( for example an amount of stain of +/- 0.01thanks in advance B. Aouchenni
Re: [SIESTA-L] SIESTA Hamiltonian
Thanks very much. 2014-12-03 22:55 GMT+08:00 Nick Papior Andersen nickpap...@gmail.com: The Hamiltonian and overlap matrices are saved in either: systemlabel.HS or the systemlabel.HSX file. This is clearly stated in the manual. 2014-12-03 15:52 GMT+01:00 邵德喜 dxshao...@gmail.com: Dear everyone: Where can we see SIESTA Hamiltonian from the OUTPUT. Thanks very much in advance. -- Kind regards Nick
