1) the atomic positions are likely wrong, I cannot understand what is the system you want to calculate. For example, the Si-In distance is 1.1 A, that looks very small. Try to look at your structure, opening the input file with XCrysDen. It is worth, before performing any further calculation, to check whether it is EXACTLY what you want.
2) in the case you would like to simulate the Si(111) SURFACE in the presence of In, your input does not correspond to a surface calculation. There is not vacuum space introduced between periodic replicas of the same slab, and there is k-point sampling in the direction orthogonal to the surface. If instead you are studying something like a Si heterostructure (e.g. a superlattice), please disregard this point 3) you are using ultra soft pseudo potential, the ecutwfc is likely too high (this however does not give convergence issues, but can make your calculation much slower than needed!). On the other hand, you are not setting the ecutrho variable, that by default is 4*ecutwfc. For ultrasoft pseudo potentials, as you might learn reading the relevant literature on the subject, a higher charge density cut-off is required, usually from 6 to 12 times ecutwfc 4) to improve convergence, increasing degauss might help, for systems very difficult to converge (but even in this case you should be aware of what degauss is and how to use it) and also decrease mixing_beta to 0.3, or 0.1 or maybe even less Giovanni > On 23 Feb 2017, at 06:59, Ubaid Mohd <[email protected]> wrote: > > Hi, > > I am trying to scf calculation of silicon(111)_Indium and the total force on > the atom is not converging. Initially, the scf cycle itself was not > converging. > What is wron with my input file. > Thanx, > Ubaid > > > > > Input File > > > &CONTROL > calculation='scf', > outdir='Pwscf', > prefix='Si_In', > pseudo_dir='.', > verbosity='low', > / > > &SYSTEM > ibrav=0, > celldm(1)=7.2565749368d0, > nat=7, > ntyp=2, > ecutwfc=90, > input_dft='PBE', > occupations='smearing', > smearing='mv', > degauss=0.005d0, > / > > &ELECTRONS > conv_thr=1d-06, > mixing_beta=0.7d0, > / > > ATOMIC_SPECIES > In 114.818000d0 In.pbe-d-rrkjus.UPF > Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF > > ATOMIC_POSITIONS {crystal} > Si 0.1708493746d0 0.3787081237d0 0.2302895286d0 > Si 0.8375160412d0 0.7120414570d0 0.3136228619d0 > Si 0.8375160412d0 0.7120414570d0 0.5636228619d0 > Si 0.5041827079d0 1.0453747903d0 0.6469561953d0 > Si 0.5041827079d0 1.0453747903d0 0.8969561953d0 > Si 0.1708493746d0 0.3787081237d0 0.9802895286d0 > In 0.2708493746d0 0.4787081237d0 0.3397104714d0 > > K_POINTS {automatic} > 5 5 5 0 0 0 > > CELL_PARAMETERS {alat} > 1.000000000000d0 0.000000000000d0 0.000000000000d0 > -0.500000000000d0 0.866025403784d0 0.000000000000d0 > 0.000000000000d0 0.000000000000d0 2.449489742783d0 > > > _______________________________________________ > 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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