On Fri, 2014-12-12 at 17:29 +0330, ashkan shekaari wrote: > clean "nstep = 2" from &control , invalid for scf
I am quite sure it is ignored P. > On 12/12/14, Florian Altvater <[email protected]> wrote: > > To not let this sit in the archive uncommented: > > > > Sorry, Amitha, but I think you are wrong in two ways. > > - leaving out the restart_mode parameter is completely valid. It is not > > needed in the input file as it defaults to "from_scratch" if left out. > > - "vc-relax" and "relax" are values for the calculation parameter, which > > Mahesh already set to "scf". restart_mode takes values of "from_scratch" > > or "restart". > > > > Please make sure the information you post to this forum is accurate. Use > > the plentiful QE resources available (like > > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html). > > Otherwise your good intentions are even more hurtful than posting those > > kinds of questions in the first place, as Emine already pointed out in > > another email. > > > > Best, > > Florian > > > > Am 12.12.2014 um 02:58 schrieb amitharani: > >> Hi Mahesh > >> As I can see you have missed out the restart mode tag ie vcrelax,relax > >> or restart.(restart_mode='from_scratch'), see pw.x > >> best wishes > >> amitha > >> > >> > >> On 12.12.2014 15:41, BhattMahesh Datt 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 > >> _______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
