Dear Riccardo, Thank you for your help! But there is still a problem. I have renamed the SystemLabel.VH to SystemLabel.VT, a new problem came up as follows: supercaq@supercaq-ThinkPad-Edge:~/workfunction$ macroave macroave: ERROR: file not found: bulkAu.VH supercaq@supercaq-ThinkPad-Edge:~/workfunction$ and you said that I can modify the source code adding the proper branch in the if-then-elseif test. I don't know the code in which file ? and what should I modify? Can you post the code ? thank you very much. aqing --- 11年11月3日，周四, Riccardo Rurali <[email protected]> 写道：
发件人: Riccardo Rurali <[email protected]> 主题: Re: [SIESTA-L] how to get the quantities of the SystemLabel.VH or SystemLabel.VT file 收件人: [email protected] 日期: 2011年11月3日,周四,下午6:02 Hi again. A colleague made me notice that you have the problem I described when you try to process a VT file. If what you want in the first place is working with a VH file everything should be fine. Riccardo On 11/3/11 10:03 AM, Riccardo Rurali wrote: > Dear aqing, > > the thing is that Maacroave do not recognize the VH filetype. > You can modify the source code adding the proper branch in the > if-then-elseif test or simply rename provisionally your bulk_Au.VH as > bulk_Au.VT, run Macroave and then, to avoid future confusions, rename > back it to bulk_Au.VH. > > Riccardo > > > On 11/3/11 9:57 AM, 陈阿青 wrote: >> hello, >> >> when I calculate the electrostatic potential, how can I get the dates >> from the SystemLabel.VH. I use the code MACROAVE. But there is always a >> error as follows: >> supercaq@supercaq-ThinkPad-Edge:~/workfunction$ macroave >> At line 75 of file ../../../src/01_macroavnew_ext/iorho.F90 (unit = 1, >> file = 'bulk_Au.VH') >> Fortran runtime error: Format present for UNFORMATTED data transfer >> supercaq@supercaq-ThinkPad-Edge:~/workfunction$ >> >> what is the problem? can anyone help me ? >> >> Thank you very much ! >> >> aqing >> > -- Riccardo Rurali Institut de Ciència de Materials de Barcelona (ICMAB) Consejo Superior de Investigaciones Científicas (CSIC) Campus de Bellaterra 08193 Bellaterra (Barcelona) Spain tel.: +34 93 5801853 ext. 347 e-mail: [email protected] http://www.icmab.es/dmmis/leem/ Man, the dope's that there's still hope
