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Dear QE users,</div>
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When I run vc-relax of Prussian blue analogue unitcell, it can converge very well and get good lattice parameter close to experiment.</div>
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However, when I run 001 slab with the same computational setting, it can not converge and the estimated scf accuracy is more than 500.</div>
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The structure of slab and the input file are as follows:</div>
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<img size="33449" contenttype="image/png" unselectable="on" tabindex="-1" style="max-width: 100%; user-select: none;" data-outlook-trace="F:1|T:1" src="cid:36fc2216-3a25-4d5e-8f6b-33e97bc71e90"><img size="62553" contenttype="image/png" unselectable="on" tabindex="-1" style="max-width: 100%; user-select: none;" data-outlook-trace="F:1|T:1" src="cid:2489ea40-b68f-43a8-9f28-094b93a7be45"><br>
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&CONTROL<br>
<div> nstep = 200 ,</div>
<div> wf_collect = .true. ,</div>
<div> verbosity='low',</div>
<div> max_seconds = 320000 ,</div>
<div> etot_conv_thr = 3.5D-6 ,</div>
<div> forc_conv_thr = 4.0D-4 ,</div>
<div>/</div>
<div>&SYSTEM</div>
<div> ibrav=6,</div>
<div> celldm(1)=18.9046311775d0, celldm(3)=2.4990253801d0,</div>
<div> nat=78,</div>
<div> ntyp=4,</div>
<div> ecutwfc=75,</div>
<div> ecutrho=500,</div>
<div> input_dft='PBE',</div>
<div> occupations='smearing', </div>
<div> smearing = 'gaussian' ,</div>
<div> degauss = 0.01 ,</div>
<div> nspin = 2 ,</div>
<div> starting_magnetization(1) = 0.5 ,</div>
<div> vdw_corr = 'DFT-D3' ,</div>
<div> lda_plus_u = .true. ,</div>
<div> Hubbard_U(2) = 6.0 ,</div>
<div> Hubbard_U(4) = 4.0 ,</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> conv_thr=1d-06,</div>
<div> mixing_beta=0.3d0,</div>
<div> mixing_mode ='local-TF',</div>
<div> electron_maxstep = 200 ,</div>
<div> scf_must_converge = .false. ,</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> C 12.010700d0 C.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div> Fe 55.845000d0 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div> N 14.006700d0 N.pbe-n-kjpaw_psl.0.1.UPF</div>
<div> Ni 58.693400d0 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
K_POINTS {automatic}
<div> 1 1 1 0 0 0</div>
ATOMIC_POSITIONS {crystal}
<div> N 0.3044384514d0 0.0008445405d0 0.1997401336d0 0 0 0</div>
<div> N 0.4991552556d0 0.1955612427d0 0.1997401336d0 0 0 0</div>
<div> N 0.0008445405d0 0.3044384514d0 0.1997401336d0 0 0 0</div>
<div> N 0.1955612427d0 0.4991552556d0 0.1997401336d0 0 0 0</div>
<div> C 0.1883763778d0 0.0005237722d0 0.1998684910d0 0 0 0</div>
<div> C 0.0005237722d0 0.1883763778d0 0.1998684910d0 0 0 0 </div>
<div> C 0.4994760240d0 0.3116234184d0 0.1998684910d0 0 0 0</div>
<div> C 0.3116234184d0 0.4994760240d0 0.1998684910d0 0 0 0</div>
<div> Ni 0.0000000000d0 0.0000000000d0 0.2000780816d0 0 0 0</div>
<div> Fe 0.4999997961d0 0.0000000000d0 0.2000780816d0 0 0 0</div>
<div> Fe 0.0000000000d0 0.4999997961d0 0.2000780816d0 0 0 0</div>
<div> Ni 0.4999997961d0 0.4999997961d0 0.2000780816d0 0 0 0</div>
<div> C 0.6883765817d0 0.5005235682d0 0.2002876721d0 0 0 0</div>
<div> C 0.5005235682d0 0.6883765817d0 0.2002876721d0 0 0 0</div>
<div> C 0.9994761259d0 0.8116235203d0 0.2002876721d0 0 0 0</div>
<div> C 0.8116235203d0 0.9994761259d0 0.2002876721d0 0 0 0</div>
<div> N 0.8044386554d0 0.5008443366d0 0.2004160295d0 0 0 0</div>
<div> N 0.9991553575d0 0.6955614466d0 0.2004160295d0 0 0 0</div>
<div> N 0.5008443366d0 0.8044386554d0 0.2004160295d0 0 0 0</div>
<div> N 0.6955614466d0 0.9991553575d0 0.2004160295d0 0 0 0</div>
<div> C 0.5005235682d0 0.5005235682d0 0.2754580194d0</div>
<div> C 0.9994761259d0 0.9994761259d0 0.2754580194d0</div>
<div> N 0.9991553575d0 0.5008443366d0 0.2783331270d0</div>
<div> N 0.5008443366d0 0.9991553575d0 0.2783331270d0</div>
<div> Ni 0.7500001020d0 0.7500001020d0 0.3001170408d0</div>
<div> N 0.5008443366d0 0.5008443366d0 0.3219009954d0</div>
<div> N 0.9991553575d0 0.9991553575d0 0.3219009954d0</div>
<div> C 0.9994761259d0 0.5005235682d0 0.3247760622d0</div>
<div> C 0.5005235682d0 0.9994761259d0 0.3247760622d0</div>
<div> N 0.6955614466d0 0.5008443366d0 0.3998180521d0</div>
<div> N 0.5008443366d0 0.6955614466d0 0.3998180521d0</div>
<div> N 0.9991553575d0 0.8044386554d0 0.3998180521d0</div>
<div> N 0.8044386554d0 0.9991553575d0 0.3998180521d0</div>
<div> C 0.8116235203d0 0.5005235682d0 0.3999464094d0</div>
<div> C 0.9994761259d0 0.6883765817d0 0.3999464094d0</div>
<div> C 0.5005235682d0 0.8116235203d0 0.3999464094d0</div>
<div> C 0.6883765817d0 0.9994761259d0 0.3999464094d0</div>
<div> Fe 0.0000000000d0 0.0000000000d0 0.4001560000d0</div>
<div> Ni 0.4999997961d0 0.0000000000d0 0.4001560000d0</div>
<div> Ni 0.0000000000d0 0.4999997961d0 0.4001560000d0</div>
<div> Fe 0.4999997961d0 0.4999997961d0 0.4001560000d0</div>
<div> C 0.3116234184d0 0.0005237722d0 0.4003656314d0</div>
<div> C 0.4994760240d0 0.1883763778d0 0.4003656314d0</div>
<div> C 0.0005237722d0 0.3116234184d0 0.4003656314d0</div>
<div> C 0.1883763778d0 0.4994760240d0 0.4003656314d0</div>
<div> N 0.1955612427d0 0.0008445405d0 0.4004939888d0</div>
<div> N 0.0008445405d0 0.1955612427d0 0.4004939888d0</div>
<div> N 0.4991552556d0 0.3044384514d0 0.4004939888d0</div>
<div> N 0.3044384514d0 0.4991552556d0 0.4004939888d0</div>
<div> C 0.4994760240d0 0.0005237722d0 0.4755359786d0</div>
<div> C 0.0005237722d0 0.4994760240d0 0.4755359786d0</div>
<div> N 0.0008445405d0 0.0008445405d0 0.4784110454d0</div>
<div> N 0.4991552556d0 0.4991552556d0 0.4784110454d0</div>
<div> Ni 0.2499998981d0 0.2499998981d0 0.5001949592d0</div>
<div> N 0.4991552556d0 0.0008445405d0 0.5219789138d0</div>
<div> N 0.0008445405d0 0.4991552556d0 0.5219789138d0</div>
<div> C 0.0005237722d0 0.0005237722d0 0.5248539806d0</div>
<div> C 0.4994760240d0 0.4994760240d0 0.5248539806d0</div>
<div> N 0.3044384514d0 0.0008445405d0 0.5998961336d0</div>
<div> N 0.4991552556d0 0.1955612427d0 0.5998961336d0</div>
<div> N 0.0008445405d0 0.3044384514d0 0.5998961336d0</div>
<div> N 0.1955612427d0 0.4991552556d0 0.5998961336d0</div>
<div> C 0.1883763778d0 0.0005237722d0 0.6000244910d0</div>
<div> C 0.0005237722d0 0.1883763778d0 0.6000244910d0</div>
<div> C 0.4994760240d0 0.3116234184d0 0.6000244910d0</div>
<div> C 0.3116234184d0 0.4994760240d0 0.6000244910d0</div>
<div> Ni 0.0000000000d0 0.0000000000d0 0.6002340816d0</div>
<div> Fe 0.4999997961d0 0.0000000000d0 0.6002340816d0</div>
<div> Fe 0.0000000000d0 0.4999997961d0 0.6002340816d0</div>
<div> Ni 0.4999997961d0 0.4999997961d0 0.6002340816d0</div>
<div> C 0.6883765817d0 0.5005235682d0 0.6004436721d0</div>
<div> C 0.5005235682d0 0.6883765817d0 0.6004436721d0</div>
<div> C 0.9994761259d0 0.8116235203d0 0.6004436721d0</div>
<div> C 0.8116235203d0 0.9994761259d0 0.6004436721d0</div>
<div> N 0.8044386554d0 0.5008443366d0 0.6005720295d0</div>
<div> N 0.9991553575d0 0.6955614466d0 0.6005720295d0</div>
<div> N 0.5008443366d0 0.8044386554d0 0.6005720295d0</div>
<div> N 0.6955614466d0 0.9991553575d0 0.6005720295d0</div>
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Many thanks,</div>
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LIANG Xiongyi</div>
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City University of Hong Kong<br>
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