<div dir="ltr">Thanks Radif, this is really helpful.<div>eftrsd On Tuesday, December 21, 2010 at 4:16:59 AM UTC, Muhammad Radifar wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear Macicris, So far I've never done any DFTB calculation but I think the way to produce the file that can show the electron density or molecular orbital should be the same with any other calculation. Here is the excerpt of input file to produce the electron density file: &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ../BASIS_SET POTENTIAL_FILE_NAME ../POTENTIAL &MGRID CUTOFF 150 &END MGRID &QS EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &PRINT &E_DENSITY_CUBE # STRIDE 1 1 1 &END E_DENSITY_CUBE &TOT_DENSITY_CUBE # STRIDE 1 1 1 &END TOT_DENSITY_CUBE &END PRINT &END DFT ...... Notice the sections and keywords inside the print section, the e_density_cube is used to produce the electron density cube, you can view the cube file using any molecule viewer that support cube file, my favorite for this is VMD. While the tot_density_cube is used to produce the total density cube file, the total density is the density of core + electron. The stride keyword is to adjust the smoothness of your cube file, the default is 2 2 2, 1 1 1 will produce the smoother one but it uses more harddisk space. To produce the molecular orbital here is the excerpt of input file that I use: &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ../BASIS_SET POTENTIAL_FILE_NAME ../POTENTIAL &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &PRINT &MO_CUBES # STRIDE 1 1 1 NHOMO 1 NLUMO 1 &END MO_CUBES &END PRINT ..... With the mo_cubes I found that the result is the HOMO and LUMO for overall system, and I found that using the localized one can show the HOMO and LUMO for individual molecule: &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ../BASIS_SET POTENTIAL_FILE_NAME ../POTENTIAL &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &LOCALIZE &END LOCALIZE &PRINT &LOCALIZATION &WANNIER_CUBES # STRIDE 1 1 1 &END WANNIER_CUBES &END LOCALIZATION &END PRINT Watch out that there will be so many orbital CUBE file produced, usually the HOMO(or LUMO) is the one that we're interested with. So I think you have to find out which one is the HOMO by try to run it with run_type energy then open the orbital file one by one. And then you specify which is the HOMO you're looking for, like this: &LOCALIZE &END LOCALIZE &PRINT &LOCALIZATION &WANNIER_CUBES # STRIDE 1 1 1 CUBES_LIST 13 14 15 16 &END WANNIER_CUBES &END LOCALIZATION &END PRINT The cubes_list specify which HOMO that you want. If you don't get it, you might want to run this input file and view the cube file it produce: &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME ../BASIS_SET POTENTIAL_FILE_NAME ../POTENTIAL CHARGE +1 &MGRID CUTOFF 100 &END MGRID &QS EPS_DEFAULT 1.0E-8 &END QS &SCF EPS_SCF 1.0E-4 SCF_GUESS ATOMIC &END SCF &XC &XC_FUNCTIONAL Pade &END XC_FUNCTIONAL &END XC &LOCALIZE &END LOCALIZE &PRINT &LOCALIZATION &WANNIER_CUBES # STRIDE 1 1 1 CUBES_LIST 13 14 15 16 &END WANNIER_CUBES &END LOCALIZATION &END PRINT &END DFT &SUBSYS &CELL ABC 8.0 8.0 8.0 &END CELL &COORD O 4.972295 2.976983 4.667921 H 5.092295 3.036983 3.677921 H 4.012295 2.726983 4.827922 O 5.112295 5.365985 5.587922 H 5.452294 5.585985 6.457922 H 4.932295 6.245984 5.207923 O 2.522294 2.386984 5.077923 H 2.098294 2.915983 5.602922 H 2.212294 1.496982 5.287923 O 4.832295 3.230984 2.240921 H 3.929295 3.330984 2.052921 H 5.224295 3.257984 1.286921 H 5.072295 3.906982 5.017922 &END COORD &KIND H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND &KIND O BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q6 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT H2O RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 2 TIMESTEP 0.5 TEMPERATURE 300.0 &END MD &END MOTION One more thing, there is one caveat in cube file printing, read this: <a href="http://groups.google.com/group/cp2k/browse_thread/thread/f94b4924e091443b" target="_blank" rel="nofollow" onmousedown="this.href='http://groups.google.com/group/cp2k/browse_thread/thread/f94b4924e091443b';return true;" onclick="this.href='http://groups.google.com/group/cp2k/browse_thread/thread/f94b4924e091443b';return true;">http://groups.google.com/group/cp2k/browse_thread/thread/f94b4924e091443b</a> I hope that can help :) Best regards, Radif On Dec 21, 4:10 am, Maricris <<a>mlodr...@gmail.com</a>> wrote: > Hi, > > I would like to know how to view the electron density from DFTB > results. How can I generate the file that contains the charge > distribution, molecular orbitals, etc from the DFTB calculation? Is > this possible? > > Any input would be highly appreciated. > > Best, > Maricris</blockquote></div></div>