Dear Wien2k users, I am initializing a case containing Li and H. The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am not getting any atomic configuration and it is empty on terminal. The error is Atomic configuration for atom: Li2 Z= 3.00 >>> nothing is written here!! while in case of other approaches atomic configuration is written for 1s and 2s states
ERROR !!! nstop,iter,tets,test 362 4 9.999999974752427E-007 You have to change your atomic configuration in pbe.inst atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS > inputfiles prepared (13:39:37) inputfiles prepared next is kgen NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.827 0.827 0.827 10.000 10.000 10.000 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 35 k-points generated, ndiv= 10 10 10 KGEN ENDS next is dstart > dstart -p (13:39:37) running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /home/kcbhamu/pbe/pbe.rsp Image PC Routine Line Source dstart 00000000004232C7 Unknown Unknown Unknown dstart 0000000000444603 Unknown Unknown Unknown dstart 000000000040B1EB init_ 158 init.F dstart 00000000004096CB MAIN__ 19 dstart.F dstart 0000000000402FDE Unknown Unknown Unknown libc.so.6 00001510F641CB97 Unknown Unknown Unknown dstart 0000000000402EEA Unknown Unknown Unknown 0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w error: command /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def failed n stop error n Any hint or help will be appreciated. regards Bhamu
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