Hi, Marci, Thanks for your reply. I will try it. In the "SUBROUTINE xas" of the xas_methods.F, I found that a similar problem should be fixed. See the followings: 415 DO iat = 1,nexc_atoms 416 iatom = xas_env%exc_atoms(iat) 417 ! determine which state has to be excited in the global list 418 state_to_be_excited = state_of_atom(iat) The lines 415 and 416 needs to be replaced with DO iat = 1,xas_control%nexc_atoms iatom = xas_control%exc_atoms(iat) Best regards Zh <div class="gmail_quote">On Sat, Apr 24, 2010 at 8:38 PM, marci <<a href="mailto:marc...@pci.uzh.ch">marc...@pci.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi zh there was indeed a bug, but it was only a sort of typo in xas_env_type. Anyway, it should be fixed now. Just try your input with the new cvs version, and report any other possible problem. Thanks for pointing this out. marcella <div><div></div><div class="h5"> On Apr 24, 10:43 am, zh <<a href="mailto:vale...@gmail.com">vale...@gmail.com</a>> wrote: > Dear CPK developers, > > For the latest version of cp2k (e.g., 2.1.223), if the value specified > for "STATE_SEARCH" in the XAS calculations is larger than 2, it will > lead to an error message as fellows: > > LOCALIZE| The spread relative to a set of orbitals is computed > LOCALIZE| Orbitals to be localized: Those with index between > 1 and 3 > LOCALIZE| Spread defined by the Berry phase operator > LOCALIZE| The optimal unitary transformation is generated by the > Jacobi algorithm > > Localize a sub-set of MOs with spin alpha, to better identify > the core states that have to be excited > > The sub-set contains states from 1 to 3 > Spread Functional sum_in -w_i ln(|z_in|^2) sum_in > w_i(1-|z_in|^2) > Initial Spread (Berry) : 1.3768156742 > 1.1122317318 > Localization by iterative Jacobi rotation > Iteration Tolerance Time > Localization for spin 1 converged in 2 > iterations > Spread Functional sum_in -w_i ln(|z_in|^2) sum_in > w_i(1-|z_in|^2) > Total Spread (Berry) : 1.3716326089 > 1.1086930159 > At line 1699 of file /opt/cp2k-2.1.223/makefiles/../src/xas_methods.F > Traceback: (Innermost first) > ............ > Fortran runtime error: Array element out of bounds: 3 in (1:2), dim=1 > > By comparing "xas_methods.F" in this new version with the one in the > old version(2.1.81) and testing my following modification, the above > error is caused by that the variables "nexc_search" and "nexc_atoms" > are not assigned before calling them in the subroutine > "cls_assign_core_states". > > In the subroutine "cls_assign_core_states", the following places are > needed to be updated: > 1. > 1664 CALL get_mo_set(mos(1)%mo_set, mo_coeff=mo_coeff, > maxocc=maxocc, nao=nao, homo=homo) > 1665 > 1666 CALL get_xas_env(xas_env=xas_env,& > > The following two lines should be added to the line 1665: > nexc_search = xas_control%nexc_search > nexc_atoms = xas_control%nexc_atoms > 2. > 1695 ! Assign the state to the closest atom > 1696 distmin = 100.0_dp > 1697 > 1698 DO iat = 1,nexc_atoms > > The line 1698 should be replaced with > DO iat = 1,xas_control%nexc_atoms > > 3. > 1741 ! In the set of states, assign the index of the state to be > excited for iatom > 1742 IF (output_unit>0) THEN > 1743 WRITE (UNIT=output_unit,FMT="(/,T10,A,/)")& > 1744 "List the atoms to be excited and the relative of MOs > index " > 1745 END IF > 1746 DO iat = 1,nexc_atoms > 1747 iatom = xas_env%exc_atoms(iat) > > The lines 1746 and 1747 should be replaced with > DO iat = 1,xas_control%nexc_atoms > iatom = xas_control%exc_atoms(iat) > > Please check them. > > Best regards > zh > > -- > You received this message because you are subscribed to the Google Groups "cp2k" group. > To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. > To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. </div></div>> For more options, visit this group athttp://<a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">groups.google.com/group/cp2k?hl=en</a>. <div><div></div><div class="h5"> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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