***** Begin ***** We can get the code from: .. code-block:: bash $ git clone https://github.com/fireball-QMD/begin We compile to obtain initial.x .. code-block:: bash $ cd begin/begin $ ls begin.f90 glean.f90 initial_looprc.f90 ... $ make Copy the pseudopotential, we use Silicon for this example. .. code-block:: bash $ cp ../PPfiles/3/014.pp . And run initial.x .. code-block:: bash $ ./initial.x Fireball2000 *------------------------------------* | THIS CODE IS PROPRIETORY, | | SEE COPYRIGHT INFORMATION! | *------------------------------------* Usable only with permission from the Fireball2004 executive committee. This program is NOT, under ANY circumstances, to be transfered to an unauthorized user! Fireball2000 *-------------------------------------------------* | | | Welcome. | | The Fireball2004 team welcomes you. | | | *-------------------------------------------------* This program helps you to initialize the "begin" part of the Fireball2000 � package. You will be asked 4 questions. Hit return for defaults. Ready. Set. Go. =================== Question No. 1 =================== Which atom would you like to begin? Your choice: ------------------------------------------------------- |1 | |2 | |H | |He| ------------------------------------------------------- |3 |4 | |5 |6 |7 |8 |9 |10| |Li|Be| |B |C |N |O |F |Ne| ------------------------------------------------------- |11|12| |13|14|15|16|17|18| |Na|Mg| |Al|Si|P |S |Cl|Ar| ------------------------------------------------------- |19|20|21|22|23|24|25|26|27|28|29|30|31|32|33|34|35|36| |K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr| ------------------------------------------------------- |37|38|39|40|41|42|43|44|45|46|47|48|49|50|51|52|53|54| |Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe| ------------------------------------------------------- |55|56|57|72|73|74|75|76|77|78|79|80|81|82|83|84|85|86| |Cs|Ba|La|Hf|Ta|W |Re|Os|Ir|Pt|Au|Hg|Tl|Pb|Bi|Po|At|Rn| ------------------------------------------------------- |87|88|89| |Fr|Ra|Ac| ------------------------------------------- ---------- |58|59|60|61|62|63|64|65|66|67|68|69|70|71| |Ce|Pr|Nd|Pm|Sm|Eu|Gd|Tb|Dy|Ho|Er|Tm|Yb|Lu| ------------------------------------------- |90|91|92|83|94| |Th|Pa|U |Np|Pu| ---------------- ===> Input desired atomic number: 14 Begin reading main data in periodictable.input Your chosen element: Silicon =================== Question No. 2 =================== We suggest the following electron configuration (This can of course change depending on your system.) s^2.00 p^2.00 d^ 0.00 f^ 0.00 Which shells do you want (insert corresponding letters): [s] - the s-shell [p] - the p-shell [d] - the d-shell [f] - the f-shell Use the default? Y/N Y OK: We USE the default: case nssh = 2 You have chosen 2 shells You have chosen the s-shell You have chosen the p-shell =================== Question No. 3 =================== Determine electronic configuration. Electronic configuration (fractionals possible). The ground state (default) atom is: S ==> 2.0; P ==> 2.0; D ==> 0.0; F ==> 0.0 Use the default? Y/N Y OK: We USE the default. Electrons in valence orbitals: 1st shell = 2.0000 2nd shell = 2.0000 =================== Question No. 4 =================== A Fireball� is an atomic orbital which is confined to a sphere of radius rc, i.e., the atomic Schrodinger equation is solved with an infinite potential step. We allow rc(L=0), rc(L=1), etc. to be different. For simplicity, you might want to take them to be the same. We recommend as Fireball� radii: 4.800 5.400 0.000 0.000 Use the default? Y/N Y OK: We USE the default. The cutoff radii that you are using are: 4.800 5.400 =================== Question No. 5 =================== You have the option of doing an excited state. Do you to perform a calculation for the excited state? Y/N N =================== Question No. 6 =================== Which exchange-correlation functional do you want to use? The standard one we have used is the Ceperely- Alder form as parameterized by Perdew-Zunger (ioption = 3). Here are the different options: 1 LDA Wigner 2 LDA Hedin/Lundqvist 3 LDA Ceperley/Alder Perdew/Zunger (1980) 4 GGA Perdew/Wang (1991) 5 GGA Becke (1988) X, Perdew (1986) 6 GGA Perdew/Burke/Ernzerhof (1996) 7 LDA Zhao/Parr 8 LDA Ceperley/Alder Perdew/Wang (1991) 9 GGA Becke (1988) X, Lee/Yang/Parr (1988) 10 GGA Perdew/Wang (1991) X, Lee/Yang/Parr (1988) 11 LSDA Vosko/Wilk/Nusair (1980) 12 B3LYP mix exact exchange and BLYP Use the default? Y/N Y =================== Question No. 6 =================== Last question ! There is a posibility to use additional confinement potential to get more localized w.f.. The potential has a form: for r > r0 V = Vo * exp -((rc-r0)/(r-r0))/(rc-r) else r "<" r0 V = 0.0 (For more detail see e.g. PRB 64, 235111 (2001)). Do you want to use additional attraction potential to optimize basis set? Y/N N Now write data to begin_input.f90 Thank you for your input. Now type "make begin.x", then "begin.x". Be SURE and type make, since this program has generated a new file "begin_input.f" which must be recompiled with the source code. Finaly compile begin.x and run it ! .. code-block:: bash $ make begin.x $ ./begin.x You should obtain the wavefunction files: * 014_480.wf1 * 014_540.wf2 And the non-neutral atom potential files: * 014_540.na0 * 014_480.na1 * 014_540.na2 .. image:: _static/begin_imag/wf.png :width: 400 .. image:: _static/begin_imag/na.png :width: 400