There are “strange characters in several points (e.g. in ATOMIC_POSITIONS I see a “!” and a "&n bsp;@ that might cause problems).
As far as the CONTROL namelist is concerned, maybe the problem is the space between “1.0” and “D-3”, “D-4” in forc_conv_thr and etot_conv_thr variables. > On 12 Dec 2014, at 11:11, BhattMahesh Datt <[email protected]> wrote: > > Hi all, > > I am attaching here two files input and output for Be. Plz let me know where > is the problem in control in input file? I hope for some corrections in my > input file, especially in control. > > > &control > calculation = 'scf' > outdir = './tmp/' > prefix = 'be0001' > forc_conv_thr = 1.0 D-3 > etot_conv_thr = 1.0 D-4 > tprnfor = .true. > nstep = 2 > / > &system > ibrav = 4 > celldm(1) = 4.247 > celldm(3) = 16.0 > nat = 12 > ntyp = 1 > nbnd = 20 > occupations = 'smearing' > smearing = 'marzari-vanderbilt' > degauss = 0.05 > ecutwfc = 22.0 > / > &electrons > / > ATOMIC_SPECIES > Be 1.0 Be.pbe-rrkjus.UPF > ATOMIC_POSITIONS alat > Be 0.000000000 -0.288675135 4.35966! 7099 > Be 0.000000000 &n bsp; 0.288675135 3.548485449 > Be 0.000000000 -0.288675135 2.754655986 > Be 0.000000000 0.2886755135 1.965554700 > Be 0.000000000 0.288675135 1.965554700 > Be 0.000000000 -0.288675135 1.178901500 > Be 0.000000000 0.288675135 0.392919700 > Be 0.000000000 -0.288675135 -0.392919700 > Be 0.000000000 0.2886755135 -1.178901500 > Be 0.000000000 -0.288675135 -1.965554700 > Be 0.000000000 0.288675135 -2.754655986 > Be 0.000000000 -0.288675135 3.548485449 > Be 0.000000000 0.288675135 -4.359667099 > K-POINTS automatic > 15 15 1 0 0 0 > > > > Be_pw.in: > > stopping ... > reading namelist control > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_namelists (19): > reading namelist control > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_namelists (19): > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_namelists (19): > reading namelist control > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_namelists (19): > reading namelist control > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > ! ; stopping ... > > %%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_namelists (19): > reading namelist control > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_namelists (19): > reading namelist control > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine read_namelists (19): > reading namelist control > %%%%%%%%%%%! > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > reading namelist control > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > Regards > > Mahesh Bhatt > Postdoc > UNIST, Korea > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
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