Practice 1 Pseudopotential YongHyun Kim NST 551 Pseudopotential

Practice #1: Pseudo-potential Yong-Hyun Kim NST 551

Pseudo-potential generation (C) 1. All electron & logarithmic derivatives calculation • Running commend : ld 1. x < [input file] - Wave function - iswitch - 1: all-electron calculation, 2: PP test, 3: PP generation rlderiv - Radius at which logarithmic derivatives are calculated eminld&emaxld - Energy range at which logarithmic derivatives are calculated. deld - Delta of energy logarithmic derivatives nld - The number of logarithmic derivatives to be calculated rel - 0: non relativistic 1: scalar relativistic 3: full relativistic with spin-orbit zed - Nuclear charge lsd - 0: non-spin, 1: spin xmin - Radial grid parameter, rmax - outermost grid point config - Electronic configuration dft - Exchange-correlation functional More detail information about input parameters: INPUT_LD 1. txt - logarithmic derivatives -

Pseudo-potential generation (C) 2. Pseudo-potential generation - Wave function - Etot_ps = -10. 724896 Ry - logarithmic derivatives - lloc – angular momentum of the local channel pseudotype – 1: norm-conserving, single-projector 2: norm-conserving PP in separable form 3: ultrasoft PP file_pseudopw – file where the generated PP is written zval – valence charge More information about cutoff and electronic configuration: atom_table. dat

Pseudo-potential generation (C) 3. Pseudo-potential test - Wave function of configts (2)- d. Etot_ae= 0. 622955 Ry d. Etot_ps= 0. 622565 Ry - Wave function of configts (3)- file_pseudo – file containing the pseudopotential nconf – the number of configurations to be tested. configts (i)– test valence electronic configuration d. Etot_ae = 1. 441573 Ry d. Etot_ps = 1. 441695

Drawing graph - gnuplot 1. Running commend : gnuplot ` 2. Plot the graph x axis plot ‘file name’ More detail information: http: //www. duke. edu/~hpgavin/gnuplot. html with line y axis

Practice #1 • Make the pseudo-potentials for Carbon and other atoms.