I have done my vc-relax successfully but while performing scf calculation I am getting an error: convergence is not achieved in 100 steps.Please help me in this issue.I have made ecutwfc=60.How to resolve this error.How can I converge my process.
regards, Anindya Bose On Mon, Mar 6, 2017 at 10:34 PM, Ari P Seitsonen <[email protected]> wrote: > > Dear Anindya, > > Please provide your affiliation - to respect the other subscribers of > the forum (please go through the instructions on how to post to the forum). > > Adding to the other items mentioned in the previous responses, I would > like to point out that apparently you want to relax the lateral lattice > constant of the cell, but without further options also the vertical lattice > constant is optimised, and probably the vacuum is either reducing or > increasing (it never goes to zero, due to numerical precision if nothing > else; also the DFT+D2 dispersion correction has a long tail): Please check > the input option 'cell_dofree'. > > 'cell_factor = 15' does not make much sense; your threhould variables > 'etot_conv_thr' and 'forc_conv_thr' look very loose to me. Are you sure > about "disk_io = 'high'"? > > Greetings, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > > On Mon, 6 Mar 2017, Anindya Bose wrote: > > Dear Sir, >> I have used this code but I didn't get the direct band gap structure of >> monolayer WSe2. >> &CONTROL >> calculation='vc-relax', >> outdir='monolayer WSe2', >> prefix='calc', >> pseudo_dir='/home/anindya/Desktop/pseudopotential', >> verbosity='high', >> disk_io='high', >> wf_collect=.true., >> nstep = 50, >> etot_conv_thr=1d-02, >> forc_conv_thr=1d-02, >> / >> >> &SYSTEM >> ibrav=4, >> celldm(1)=6.2020811408d0, celldm(3)=4.3566118221d0, >> nat=3, >> ntyp=2, >> ecutwfc=40.0d0, >> ecutrho =130.0d0, >> nbnd=200, >> vdw_corr='Grimme-D2', >> force_symmorphic=.true., >> input_dft='PBE', >> occupations='fixed', >> / >> >> &ELECTRONS >> diagonalization='david', >> conv_thr=1d-08, >> mixing_mode='plain', >> mixing_beta=0.700d0, >> / >> >> &ions >> ion_dynamics ='bfgs', >> / >> >> &cell >> cell_dynamics ='bfgs', >> cell_factor=15, >> / >> >> ATOMIC_SPECIES >> Se 78.960000d0 Se_ONCV_PBE-1.0_r.oncvpsp.upf >> W 183.840000d0 W_ONCV_PBE-1.1_r.oncvpsp.upf >> >> ATOMIC_POSITIONS {alat} >> W 0.5000000000d0 0.2886751346d0 2.1782995738d0 >> Se 0.5000000000d0 -0.2886751346d0 1.6692977456d0 >> Se 0.5000000000d0 -0.2886751346d0 2.6873014019d0 >> >> K_POINTS {automatic} >> 10 10 1 0 0 0 >> >> I have enclosed my output band structure with this mail.Can you please >> help me in this regard.How can I get the correct band diagram of monolayer >> WSe2(direct bandgap). I have used all the codes for spin calculation and >> I got the spin orbit coupling but didn't find perfect band diagram.I will >> be waiting for your response. >> > > _______________________________________________ > 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
