Hi, Vasudevan, How did you solve this problem? Could anyone give some suggestions? Thanks.
Bests Fang 2014-06-18 12:26 GMT+08:00 vasudevan m.v <[email protected]>: > Dear users > > I am doing some calculations on bimetallic clusters of Rh and Cu. > > 1) Is it a good idea to use the virtual crystal approximation (VCA) in > these systems, because Rh and Cu are not so similar elements ? > > 2) When I tried to create a pseudo potential for virtual atom using the > virtual.x utility in upftools, it give the following error > > Generate the UPF pseudopotential for a virtual atom > combining two pseudopootentials in UPF format > > Input PP file # 1 in UPF format > Cu.pbe-dn-rrkjus_psl.0.2.UPF > IOS= 0 1 4 > Reading pseudopotential file in UPF format... > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%% > from scan_begin : error # 1 > No HEADER block > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%% > > stopping ... > Attempting to use an MPI routine before initializing MPICH > > I am using QE version 4.3.2. Two PP's which I want to mix are > Cu.pbe-dn-rrkjus_psl.0.2.UPF and Rh.pbe-spn-rrkjus_psl.0.2.3.UPF > > It will be a great help if somebody shed light on this issue. > > With regards > Vasudevan M V > Student (PhD) > TSU > JNCASR > Bangalore > India > PIN 560064 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD student East China Normal University <http://english.ecnu.edu.cn/>, China Japan Fine Ceramics Center, Japan
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