On top of all other suggestions, I just want to add that it is not sage to ask for an energy convergence threshold (for relaxation) as strict as etot_conv_thr = 1.d-8, while you use only conv_thr = 1.D-6 for the self consistency threshold. My suggestion is to choose conv_thr = 1.D-8 and leave etot_conv_thr to the default (unless you have some specific needing). Also consider increasing upscale from its default value.
GS lan haiping wrote: > Hi, Somesh , > How do you think about the thread for electron scf : conv_thr = 1.D-6 ? > And only gamma k-point sampling for your cell > seems not enough . > > regards, > > On Tue, Feb 17, 2009 at 6:08 AM, Somesh Kumar Bhattacharya > <somesh.kb at gmail.com <mailto:somesh.kb at gmail.com>> wrote: > > Dear All, > > I am a new to PWSCF. > > I am trying to relax a surface slab of AlN which has 32 atoms. > However, the system is not achieving convergence. > > The input file is : > > &control > calculation = 'relax' > restart_mode='from_scratch', > prefix='AlN', > nstep = 100, > tprnfor = .true., > etot_conv_thr = 1.d-8, > pseudo_dir = '~/QE/espresso-4.0.3/pseudo/', > outdir='.' > / > &system > ibrav= 4, celldm(1) = 11.71623992919922, > celldm(3) = 4.513,nat=32, ntyp= 2, > ecutwfc =30.0, ecutrho = 400, nspin =1, > / > &electrons > electron_maxstep=150, > conv_thr = 1.D-6, > mixing_mode = 'local-TF', > mixing_beta = 0.2, > / > &ions > ion_dynamics='bfgs', > phase_space = 'full' > / -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
