<div dir="ltr">As to the first silly question, just add the <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PDOS.html#desc_APPEND" id="list_APPEND">APPEND</a> keyword. On Friday, November 28, 2014 5:50:15 PM UTC, Bin Gu wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear CP2kers: I am using the cp2k ADMM methods to run an MD simulation. I was puzzled with two problems at present. 1. about the data print. When I try to print out the PDOS of several atoms using: --------------------------- &PDOS ADD_LAST SYMBOLIC NLUMO 20 &EACH MD 10 &END EACH &LDOS LIST 991..997 &END LDOS &END PDOS -------------------------------- in the DFT Print module, it works! Unfortunately, the output data of PDOS will always cover the data of the former step, in the same file named : ALPHA_list1-1.pdos. Only the last md step is remained. How can I get the records of the PDOS of each step? 2. about the calculation of PDOS in ROKS. When I try to calculated the system with excess charge under the condition of ROKS, the calculation will always stopped with : ------------------- Calculate PDOS at iteration step 0 WARNING : did not converge in ot_eigensolver number of iterations 299 exceeded maximum current gradient / target gradient 3.192678014647619E-004 / 1.000000000000000E-005 Compute 10 additional unoccupied KS orbitals Prepare the list of atoms for LDOS. Number of lists: 1 List 1 contains 30 atoms ---- PDOS: start iteration on the KS states --- -------------------- then it does not continue any longer. the output files will contain the ALPHA_list1-1.pdos, with single occupied as # Projected DOS for list 1 of 30 atoms, at iteration step i = 0, E(Fermi) = -0.023819 a.u. # MO Eigenvalue [a.u.] Occupation s p d 1 -0.919496 1.000000 0.79708748 0.17685645 0.02605608 2 -0.891265 1.000000 0.80069188 0.17616523 0.02314289 3 -0.873767 1.000000 0.69125883 0.27998752 0.02875365 4 -0.830634 1.000000 0.60188173 0.36861549 0.02950278 5 -0.818983 1.000000 0.67008158 0.30429035 0.02562807 6 -0.809867 1.000000 0.64182021 0.32972330 0.02845649 7 -0.775518 1.000000 0.59084280 0.37376649 0.03539071 49 -0.023819 1.000000 0.06279483 0.85530590 0.08189927 50 0.012341 0.000000 0.02303212 0.89407214 0.08289573 51 0.034495 0.000000 0.37693446 0.58364073 0.03942481 52 0.044352 0.000000 0.01663845 0.91318746 0.07017410 53 0.064584 0.000000 0.28368745 0.65637044 0.05994211 ------------------------------------- I am wondering Is there any conflict in the ROKS with PDOS? Many thanks for any response and comments. Regards, Bin Gu NUIST and QUB </div></div></div></blockquote></div>