<div dir="ltr">I think that with ibrav=0 you should not use celldm(), but set appropriately the CELL_PARAMETERS.<div>Please check this option...</div><div>HTH,</div><div>Carlo</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2016-05-23 0:00 GMT+02:00 Jingyang Wang <span dir="ltr"><<a href="mailto:jw598@cornell.edu" target="_blank">jw598@cornell.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear QE users,</div><div><br></div><div>Recently I have run a "relax" job on Stampede using QE v 5.4.0, and got this very brief error message:</div><div><br></div><div> Error in routine set_cutoff (1):</div><div> ecutrho <= ecutwfc?!?</div><div><br></div><div>By checking the source code, I realized that it means the ecutrho is set to be smaller than (or equal to) ecutwfc, which is not allowed. However, this is not the case for my calculation. My input file is below:</div><div><br></div><div><br></div><div>&CONTROL</div><div>calculation='relax'</div><div>restart_mode='from_scratch'</div><div>wf_collect=.true.</div><div>prefix='Si_In_+1'</div><div>tstress = .true.</div><div>tprnfor = .true.</div><div>outdir = '.'</div><div>disk_io = 'low',</div><div>pseudo_dir = '/scratch/03598/exengt/PP_PAW'</div><div>nstep = 300</div><div>/</div><div>&SYSTEM</div><div>ibrav=0,</div><div>celldm(1)=33.24570d0,</div><div>nat=216,</div><div>ntyp=4,</div><div>tot_charge=+1,</div><div>ecutwfc=70,</div><div>ecutrho=280,</div><div>occupations='smearing',</div><div>smearing='m-v',</div><div>degauss=0.01d0</div><div>/</div><div>&ELECTRONS</div><div>diagonalization='david'</div><div>mixing_mode = 'plain'</div><div>mixing_beta = 0.1d0</div><div>conv_thr = 1.0d-8</div><div>/</div><div>&IONS</div><div>ion_dynamics = 'bfgs',</div><div>trust_radius_max = 1.2D0</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div> In 114.81800 In.pbesol-dn-kjpaw_psl.1.0.0.UPF</div><div> Ga 69.72300 Ga.pbesol-dnl-kjpaw_psl.1.0.0.UPF</div><div> As 74.92160 As.pbesol-n-kjpaw_psl.1.0.0.UPF</div><div> Si 28.08550 Si.pbesol-nl-kjpaw_psl.1.0.0.UPF </div><div><br></div><div>ATOMIC_POSITIONS {alat}</div><div> In 0.0566666667d0 0.2972566667d0 0.2932096648d0</div><div> In 0.3900000000d0 0.2972566667d0 0.2932096648d0</div><div> In 0.7233333333d0 0.2972566667d0 0.2932096648d0</div><div> In 0.0566666667d0 0.6305900000d0 0.2932096648d0</div><div> In 0.3900000000d0 0.6305900000d0 0.2932096648d0</div><div> In 0.7233333333d0 0.6305900000d0 0.2932096648d0</div><div> In 0.0566666667d0 0.9639233333d0 0.2932096648d0</div><div> In 0.3900000000d0 0.9639233333d0 0.2932096648d0</div><div> In 0.7233333333d0 0.9639233333d0 0.2932096648d0</div><div> In 0.0566666667d0 0.2972566667d0 0.6291087434d0</div><div> In 0.3900000000d0 0.2972566667d0 0.6291087434d0</div><div> In 0.7233333333d0 0.2972566667d0 0.6291087434d0</div><div> In 0.0566666667d0 0.6305900000d0 0.6291087434d0</div><div> Si 0.3903252389d0 0.6302748236d0 0.6260076799d0</div><div> In 0.7233333333d0 0.6305900000d0 0.6291087434d0</div><div> In 0.0566666667d0 0.9639233333d0 0.6291087434d0</div><div> In 0.3900000000d0 0.9639233333d0 0.6291087434d0</div><div> In 0.7233333333d0 0.9639233333d0 0.6291087434d0</div><div> In 0.0566666667d0 0.2972566667d0 0.9650078221d0</div><div> In 0.3900000000d0 0.2972566667d0 0.9650078221d0</div><div> In 0.7233333333d0 0.2972566667d0 0.9650078221d0</div><div> In 0.0566666667d0 0.6305900000d0 0.9650078221d0</div><div> In 0.3900000000d0 0.6305900000d0 0.9650078221d0</div><div> In 0.7233333333d0 0.6305900000d0 0.9650078221d0</div><div> In 0.0566666667d0 0.9639233333d0 0.9650078221d0</div><div> In 0.3900000000d0 0.9639233333d0 0.9650078221d0</div><div> In 0.7233333333d0 0.9639233333d0 0.9650078221d0</div><div> In 0.2233333333d0 0.1305900000d0 0.2932096648d0</div><div> In 0.5566666667d0 0.1305900000d0 0.2932096648d0</div><div> In 0.8900000000d0 0.1305900000d0 0.2932096648d0</div><div> In 0.2233333333d0 0.4639233333d0 0.2932096648d0</div><div> In 0.5566666667d0 0.4639233333d0 0.2932096648d0</div><div> In 0.8900000000d0 0.4639233333d0 0.2932096648d0</div><div> In 0.2233333333d0 0.7972566667d0 0.2932096648d0</div><div> In 0.5566666667d0 0.7972566667d0 0.2932096648d0</div><div> In 0.8900000000d0 0.7972566667d0 0.2932096648d0</div><div> In 0.2233333333d0 0.1305900000d0 0.6291087434d0</div><div> In 0.5566666667d0 0.1305900000d0 0.6291087434d0</div><div> In 0.8900000000d0 0.1305900000d0 0.6291087434d0</div><div> In 0.2246378474d0 0.4649596237d0 0.6260681613d0</div><div> In 0.5545611959d0 0.4654446970d0 0.6319149434d0</div><div> In 0.8900000000d0 0.4639233333d0 0.6291087434d0</div><div> In 0.2213078190d0 0.7973758071d0 0.6259265193d0</div><div> In 0.5550308100d0 0.7961995553d0 0.6267325126d0</div><div> In 0.8900000000d0 0.7972566667d0 0.6291087434d0</div><div> In 0.2233333333d0 0.1305900000d0 0.9650078221d0</div><div> In 0.5566666667d0 0.1305900000d0 0.9650078221d0</div><div> In 0.8900000000d0 0.1305900000d0 0.9650078221d0</div><div> In 0.2233333333d0 0.4639233333d0 0.9650078221d0</div><div> In 0.5566666667d0 0.4639233333d0 0.9650078221d0</div><div> In 0.8900000000d0 0.4639233333d0 0.9650078221d0</div><div> In 0.2233333333d0 0.7972566667d0 0.9650078221d0</div><div> In 0.5566666667d0 0.7972566667d0 0.9650078221d0</div><div> In 0.8900000000d0 0.7972566667d0 0.9650078221d0</div><div> Ga 0.2233333333d0 0.2972466667d0 0.1252534074d0</div><div> Ga 0.5566666667d0 0.2972466667d0 0.1252534074d0</div><div> Ga 0.8900000000d0 0.2972466667d0 0.1252534074d0</div><div> Ga 0.2233333333d0 0.6305800000d0 0.1252534074d0</div><div> Ga 0.5566666667d0 0.6305800000d0 0.1252534074d0</div><div> Ga 0.8900000000d0 0.6305800000d0 0.1252534074d0</div><div> Ga 0.2233333333d0 0.9639133333d0 0.1252534074d0</div><div> Ga 0.5566666667d0 0.9639133333d0 0.1252534074d0</div><div> Ga 0.8900000000d0 0.9639133333d0 0.1252534074d0</div><div> Ga 0.2233333333d0 0.2972466667d0 0.4611524861d0</div><div> Ga 0.5566666667d0 0.2972466667d0 0.4611524861d0</div><div> Ga 0.8900000000d0 0.2972466667d0 0.4611524861d0</div><div> Ga 0.2203414406d0 0.6271928747d0 0.4614998444d0</div><div> Ga 0.5567431690d0 0.6337415999d0 0.4613189160d0</div><div> Ga 0.8900000000d0 0.6305800000d0 0.4611524861d0</div><div> Ga 0.2233333333d0 0.9639133333d0 0.4611524861d0</div><div> Ga 0.5566666667d0 0.9639133333d0 0.4611524861d0</div><div> Ga 0.8900000000d0 0.9639133333d0 0.4611524861d0</div><div> Ga 0.2233333333d0 0.2972466667d0 0.7970515648d0</div><div> Ga 0.5566666667d0 0.2972466667d0 0.7970515648d0</div><div> Ga 0.8900000000d0 0.2972466667d0 0.7970515648d0</div><div> Ga 0.2235530322d0 0.6338236945d0 0.7958009649d0</div><div> Ga 0.5554115792d0 0.6270328813d0 0.7937829118d0</div><div> Ga 0.8900000000d0 0.6305800000d0 0.7970515648d0</div><div> Ga 0.2233333333d0 0.9639133333d0 0.7970515648d0</div><div> Ga 0.5566666667d0 0.9639133333d0 0.7970515648d0</div><div> Ga 0.8900000000d0 0.9639133333d0 0.7970515648d0</div><div> Ga 0.0566666667d0 0.1305800000d0 0.1252534074d0</div><div> Ga 0.3900000000d0 0.1305800000d0 0.1252534074d0</div><div> Ga 0.7233333333d0 0.1305800000d0 0.1252534074d0</div><div> Ga 0.0566666667d0 0.4639133333d0 0.1252534074d0</div><div> Ga 0.3900000000d0 0.4639133333d0 0.1252534074d0</div><div> Ga 0.7233333333d0 0.4639133333d0 0.1252534074d0</div><div> Ga 0.0566666667d0 0.7972466667d0 0.1252534074d0</div><div> Ga 0.3900000000d0 0.7972466667d0 0.1252534074d0</div><div> Ga 0.7233333333d0 0.7972466667d0 0.1252534074d0</div><div> Ga 0.0566666667d0 0.1305800000d0 0.4611524861d0</div><div> Ga 0.3900000000d0 0.1305800000d0 0.4611524861d0</div><div> Ga 0.7233333333d0 0.1305800000d0 0.4611524861d0</div><div> Ga 0.0566666667d0 0.4639133333d0 0.4611524861d0</div><div> Ga 0.3877522109d0 0.4628099185d0 0.4582270062d0</div><div> Ga 0.7233333333d0 0.4639133333d0 0.4611524861d0</div><div> Ga 0.0566666667d0 0.7972466667d0 0.4611524861d0</div><div> Ga 0.3888042512d0 0.7978086649d0 0.4638544831d0</div><div> Ga 0.7233333333d0 0.7972466667d0 0.4611524861d0</div><div> Ga 0.0566666667d0 0.1305800000d0 0.7970515648d0</div><div> Ga 0.3900000000d0 0.1305800000d0 0.7970515648d0</div><div> Ga 0.7233333333d0 0.1305800000d0 0.7970515648d0</div><div> Ga 0.0566666667d0 0.4639133333d0 0.7970515648d0</div><div> Ga 0.3887984365d0 0.4618696273d0 0.7985251304d0</div><div> Ga 0.7233333333d0 0.4639133333d0 0.7970515648d0</div><div> Ga 0.0566666667d0 0.7972466667d0 0.7970515648d0</div><div> Ga 0.3878877832d0 0.7953946989d0 0.7975986026d0</div><div> Ga 0.7233333333d0 0.7972466667d0 0.7970515648d0</div><div> As 0.1400000000d0 0.2139166667d0 0.0479227216d0</div><div> As 0.4733333333d0 0.2139166667d0 0.0479227216d0</div><div> As 0.8066666667d0 0.2139166667d0 0.0479227216d0</div><div> As 0.1400000000d0 0.5472500000d0 0.0479227216d0</div><div> As 0.4733333333d0 0.5472500000d0 0.0479227216d0</div><div> As 0.8066666667d0 0.5472500000d0 0.0479227216d0</div><div> As 0.1400000000d0 0.8805833333d0 0.0479227216d0</div><div> As 0.4733333333d0 0.8805833333d0 0.0479227216d0</div><div> As 0.8066666667d0 0.8805833333d0 0.0479227216d0</div><div> As 0.1400000000d0 0.2139166667d0 0.3838218002d0</div><div> As 0.4733333333d0 0.2139166667d0 0.3838218002d0</div><div> As 0.8066666667d0 0.2139166667d0 0.3838218002d0</div><div> As 0.1400000000d0 0.5472500000d0 0.3838218002d0</div><div> As 0.4733333333d0 0.5472500000d0 0.3838218002d0</div><div> As 0.8066666667d0 0.5472500000d0 0.3838218002d0</div><div> As 0.1400000000d0 0.8805833333d0 0.3838218002d0</div><div> As 0.4733333333d0 0.8805833333d0 0.3838218002d0</div><div> As 0.8066666667d0 0.8805833333d0 0.3838218002d0</div><div> As 0.1400000000d0 0.2139166667d0 0.7197208789d0</div><div> As 0.4733333333d0 0.2139166667d0 0.7197208789d0</div><div> As 0.8066666667d0 0.2139166667d0 0.7197208789d0</div><div> As 0.1400000000d0 0.5472500000d0 0.7197208789d0</div><div> As 0.4727602822d0 0.5467565704d0 0.7218748487d0</div><div> As 0.8066666667d0 0.5472500000d0 0.7197208789d0</div><div> As 0.1400000000d0 0.8805833333d0 0.7197208789d0</div><div> As 0.4733333333d0 0.8805833333d0 0.7197208789d0</div><div> As 0.8066666667d0 0.8805833333d0 0.7197208789d0</div><div> As 0.3066666667d0 0.2139166667d0 0.2025236315d0</div><div> As 0.6400000000d0 0.2139166667d0 0.2025236315d0</div><div> As 0.9733333333d0 0.2139166667d0 0.2025236315d0</div><div> As 0.3066666667d0 0.5472500000d0 0.2025236315d0</div><div> As 0.6400000000d0 0.5472500000d0 0.2025236315d0</div><div> As 0.9733333333d0 0.5472500000d0 0.2025236315d0</div><div> As 0.3066666667d0 0.8805833333d0 0.2025236315d0</div><div> As 0.6400000000d0 0.8805833333d0 0.2025236315d0</div><div> As 0.9733333333d0 0.8805833333d0 0.2025236315d0</div><div> As 0.3066666667d0 0.2139166667d0 0.5384227102d0</div><div> As 0.6400000000d0 0.2139166667d0 0.5384227102d0</div><div> As 0.9733333333d0 0.2139166667d0 0.5384227102d0</div><div> As 0.3059192577d0 0.5439754715d0 0.5387375140d0</div><div> As 0.6400000000d0 0.5472500000d0 0.5384227102d0</div><div> As 0.9733333333d0 0.5472500000d0 0.5384227102d0</div><div> As 0.3066666667d0 0.8805833333d0 0.5384227102d0</div><div> As 0.6400000000d0 0.8805833333d0 0.5384227102d0</div><div> As 0.9733333333d0 0.8805833333d0 0.5384227102d0</div><div> As 0.3066666667d0 0.2139166667d0 0.8743217889d0</div><div> As 0.6400000000d0 0.2139166667d0 0.8743217889d0</div><div> As 0.9733333333d0 0.2139166667d0 0.8743217889d0</div><div> As 0.3066666667d0 0.5472500000d0 0.8743217889d0</div><div> As 0.6400000000d0 0.5472500000d0 0.8743217889d0</div><div> As 0.9733333333d0 0.5472500000d0 0.8743217889d0</div><div> As 0.3066666667d0 0.8805833333d0 0.8743217889d0</div><div> As 0.6400000000d0 0.8805833333d0 0.8743217889d0</div><div> As 0.9733333333d0 0.8805833333d0 0.8743217889d0</div><div> As 0.1400000000d0 0.0472500000d0 0.2025236315d0</div><div> As 0.4733333333d0 0.0472500000d0 0.2025236315d0</div><div> As 0.8066666667d0 0.0472500000d0 0.2025236315d0</div><div> As 0.1400000000d0 0.3805833333d0 0.2025236315d0</div><div> As 0.4733333333d0 0.3805833333d0 0.2025236315d0</div><div> As 0.8066666667d0 0.3805833333d0 0.2025236315d0</div><div> As 0.1400000000d0 0.7139166667d0 0.2025236315d0</div><div> As 0.4733333333d0 0.7139166667d0 0.2025236315d0</div><div> As 0.8066666667d0 0.7139166667d0 0.2025236315d0</div><div> As 0.1400000000d0 0.0472500000d0 0.5384227102d0</div><div> As 0.4733333333d0 0.0472500000d0 0.5384227102d0</div><div> As 0.8066666667d0 0.0472500000d0 0.5384227102d0</div><div> As 0.1400000000d0 0.3805833333d0 0.5384227102d0</div><div> As 0.4733333333d0 0.3805833333d0 0.5384227102d0</div><div> As 0.8066666667d0 0.3805833333d0 0.5384227102d0</div><div> As 0.1400000000d0 0.7139166667d0 0.5384227102d0</div><div> As 0.4753822931d0 0.7125976279d0 0.5382350075d0</div><div> As 0.8066666667d0 0.7139166667d0 0.5384227102d0</div><div> As 0.1400000000d0 0.0472500000d0 0.8743217889d0</div><div> As 0.4733333333d0 0.0472500000d0 0.8743217889d0</div><div> As 0.8066666667d0 0.0472500000d0 0.8743217889d0</div><div> As 0.1400000000d0 0.3805833333d0 0.8743217889d0</div><div> As 0.4733333333d0 0.3805833333d0 0.8743217889d0</div><div> As 0.8066666667d0 0.3805833333d0 0.8743217889d0</div><div> As 0.1400000000d0 0.7139166667d0 0.8743217889d0</div><div> As 0.4733333333d0 0.7139166667d0 0.8743217889d0</div><div> As 0.8066666667d0 0.7139166667d0 0.8743217889d0</div><div> As 0.3066666667d0 0.0472500000d0 0.0479227216d0</div><div> As 0.6400000000d0 0.0472500000d0 0.0479227216d0</div><div> As 0.9733333333d0 0.0472500000d0 0.0479227216d0</div><div> As 0.3066666667d0 0.3805833333d0 0.0479227216d0</div><div> As 0.6400000000d0 0.3805833333d0 0.0479227216d0</div><div> As 0.9733333333d0 0.3805833333d0 0.0479227216d0</div><div> As 0.3066666667d0 0.7139166667d0 0.0479227216d0</div><div> As 0.6400000000d0 0.7139166667d0 0.0479227216d0</div><div> As 0.9733333333d0 0.7139166667d0 0.0479227216d0</div><div> As 0.3066666667d0 0.0472500000d0 0.3838218002d0</div><div> As 0.6400000000d0 0.0472500000d0 0.3838218002d0</div><div> As 0.9733333333d0 0.0472500000d0 0.3838218002d0</div><div> As 0.3066666667d0 0.3805833333d0 0.3838218002d0</div><div> As 0.6400000000d0 0.3805833333d0 0.3838218002d0</div><div> As 0.9733333333d0 0.3805833333d0 0.3838218002d0</div><div> As 0.3066666667d0 0.7139166667d0 0.3838218002d0</div><div> As 0.6400000000d0 0.7139166667d0 0.3838218002d0</div><div> As 0.9733333333d0 0.7139166667d0 0.3838218002d0</div><div> As 0.3066666667d0 0.0472500000d0 0.7197208789d0</div><div> As 0.6400000000d0 0.0472500000d0 0.7197208789d0</div><div> As 0.9733333333d0 0.0472500000d0 0.7197208789d0</div><div> As 0.3066666667d0 0.3805833333d0 0.7197208789d0</div><div> As 0.6400000000d0 0.3805833333d0 0.7197208789d0</div><div> As 0.9733333333d0 0.3805833333d0 0.7197208789d0</div><div> As 0.3046300925d0 0.7167728163d0 0.7168819135d0</div><div> As 0.6400000000d0 0.7139166667d0 0.7197208789d0</div><div> As 0.9733333333d0 0.7139166667d0 0.7197208789d0</div><div><br></div><div>K_POINTS {automatic}</div><div> 2 2 2 0 0 0</div><div><br></div><div>CELL_PARAMETERS {alat}</div><div> 1.000000000000d0 0.000000000000d0 0.000000000000d0</div><div> 0.000000000000d0 1.000000000000d0 0.000000000000d0</div><div> 0.000000000000d0 0.000000000000d0 1.007697236034d0</div><div><br></div><div><br></div><div>It clearly shows that ecutrho = 4*ecutwfc. The job crashes when run on 128 processors; however when run on 16 processors (just for testing), the output does not crash (but terminates due to maximum allocated time being reached). In the heading of the 16-processor job output, I observe that the pseudopotential for Arsenic (As) is missing. I guess the problem might be with this particular pseudopotential, but I cannot spot it within the UPF file. The PAW pseudopotentials I use all come from pslibrary v. 1.0.0, and are all generated using the same QE on Stampede. The headings of the pseudopotentials are attached here (the whole files are too big). Please let me know what you think the problem might be. Thank you very much!</div><span class="HOEnZb"><font color="#888888"><div><br></div>-- <br><div><div dir="ltr"><span style="color:rgb(136,136,136)">Jingyang 'Mark' Wang</span><div><span style="color:rgb(136,136,136)">School of Applied and Engineering Physics<br>Cornell University<br></span></div></div></div>
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Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
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