Dear all, I am sorry to say that I have attached wrong input in my previous mail. Please check the files now. I have kept the same prefix name in all cases.
1. input for scf calculation 2.input for pp.x run 3. output of pp.x Thanks -------------------------------------------- Sourav Mondal PhD Student JNCASR , Bangalore Pin- 560064 India On Mon, Apr 25, 2016 at 4:18 PM, Arles V. Gil Rebaza <arvi...@gmail.com> wrote: > dear Sourav, the prefix='Au_Ge' of the PP input file, must be equal of the > SCF input file (prefix = 'Au_Ge-stm'). Please read the QE manual. > > Best > > Arles V. GIl Rebaza > IFLP - Argentina. > > 2016-04-25 6:59 GMT-03:00 Sourav Mondal <souravchem...@gmail.com>: > >> Dear Sirs, >> >> I want to generate STM images using Quantum espresso but I am facing >> difficulties in running pp.x. I have run a scf calculation to generate >> output files before running pp.x. scf calculation was terminated >> normally.But when I have tried to run the pp.x, I got the following type of >> error >> >> >> >> >> >> >> *%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in >> routine chdens (1): Not implemented, please read >> above %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> stopping .*.. >> >> I have tried to run with different version of espresso but in every case >> I got the same error. >> >> I am attaching files with this mail : >> >> 1. input for scf calculation >> 2.input for pp.x run >> 3. output of pp.x >> >> Input for scf has 545 atomic coordinates. This is an input for a slab >> calculation of two layer thickness. >> >> Please help me to sort out this problem. >> >> Thanks >> -------------------------------------------- >> Sourav Mondal >> PhD Student >> JNCASR , Bangalore >> Pin- 560064 >> India >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > ###---------> Arles V. <---------### > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
input_scf.in
Description: Binary data
pp_negative_1.0V.in
Description: Binary data
pp_negative_1.0V.out
Description: Binary data
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