I think that with ibrav=0 you should not use celldm(), but set appropriately the CELL_PARAMETERS. Please check this option... HTH, Carlo
2016-05-23 0:00 GMT+02:00 Jingyang Wang <[email protected]>: > Dear QE users, > > Recently I have run a "relax" job on Stampede using QE v 5.4.0, and got > this very brief error message: > > Error in routine set_cutoff (1): > ecutrho <= ecutwfc?!? > > 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: > > > &CONTROL > calculation='relax' > restart_mode='from_scratch' > wf_collect=.true. > prefix='Si_In_+1' > tstress = .true. > tprnfor = .true. > outdir = '.' > disk_io = 'low', > pseudo_dir = '/scratch/03598/exengt/PP_PAW' > nstep = 300 > / > &SYSTEM > ibrav=0, > celldm(1)=33.24570d0, > nat=216, > ntyp=4, > tot_charge=+1, > ecutwfc=70, > ecutrho=280, > occupations='smearing', > smearing='m-v', > degauss=0.01d0 > / > &ELECTRONS > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.1d0 > conv_thr = 1.0d-8 > / > &IONS > ion_dynamics = 'bfgs', > trust_radius_max = 1.2D0 > / > > ATOMIC_SPECIES > In 114.81800 In.pbesol-dn-kjpaw_psl.1.0.0.UPF > Ga 69.72300 Ga.pbesol-dnl-kjpaw_psl.1.0.0.UPF > As 74.92160 As.pbesol-n-kjpaw_psl.1.0.0.UPF > Si 28.08550 Si.pbesol-nl-kjpaw_psl.1.0.0.UPF > > ATOMIC_POSITIONS {alat} > In 0.0566666667d0 0.2972566667d0 0.2932096648d0 > In 0.3900000000d0 0.2972566667d0 0.2932096648d0 > In 0.7233333333d0 0.2972566667d0 0.2932096648d0 > In 0.0566666667d0 0.6305900000d0 0.2932096648d0 > In 0.3900000000d0 0.6305900000d0 0.2932096648d0 > In 0.7233333333d0 0.6305900000d0 0.2932096648d0 > In 0.0566666667d0 0.9639233333d0 0.2932096648d0 > In 0.3900000000d0 0.9639233333d0 0.2932096648d0 > In 0.7233333333d0 0.9639233333d0 0.2932096648d0 > In 0.0566666667d0 0.2972566667d0 0.6291087434d0 > In 0.3900000000d0 0.2972566667d0 0.6291087434d0 > In 0.7233333333d0 0.2972566667d0 0.6291087434d0 > In 0.0566666667d0 0.6305900000d0 0.6291087434d0 > Si 0.3903252389d0 0.6302748236d0 0.6260076799d0 > In 0.7233333333d0 0.6305900000d0 0.6291087434d0 > In 0.0566666667d0 0.9639233333d0 0.6291087434d0 > In 0.3900000000d0 0.9639233333d0 0.6291087434d0 > In 0.7233333333d0 0.9639233333d0 0.6291087434d0 > In 0.0566666667d0 0.2972566667d0 0.9650078221d0 > In 0.3900000000d0 0.2972566667d0 0.9650078221d0 > In 0.7233333333d0 0.2972566667d0 0.9650078221d0 > In 0.0566666667d0 0.6305900000d0 0.9650078221d0 > In 0.3900000000d0 0.6305900000d0 0.9650078221d0 > In 0.7233333333d0 0.6305900000d0 0.9650078221d0 > In 0.0566666667d0 0.9639233333d0 0.9650078221d0 > In 0.3900000000d0 0.9639233333d0 0.9650078221d0 > In 0.7233333333d0 0.9639233333d0 0.9650078221d0 > In 0.2233333333d0 0.1305900000d0 0.2932096648d0 > In 0.5566666667d0 0.1305900000d0 0.2932096648d0 > In 0.8900000000d0 0.1305900000d0 0.2932096648d0 > In 0.2233333333d0 0.4639233333d0 0.2932096648d0 > In 0.5566666667d0 0.4639233333d0 0.2932096648d0 > In 0.8900000000d0 0.4639233333d0 0.2932096648d0 > In 0.2233333333d0 0.7972566667d0 0.2932096648d0 > In 0.5566666667d0 0.7972566667d0 0.2932096648d0 > In 0.8900000000d0 0.7972566667d0 0.2932096648d0 > In 0.2233333333d0 0.1305900000d0 0.6291087434d0 > In 0.5566666667d0 0.1305900000d0 0.6291087434d0 > In 0.8900000000d0 0.1305900000d0 0.6291087434d0 > In 0.2246378474d0 0.4649596237d0 0.6260681613d0 > In 0.5545611959d0 0.4654446970d0 0.6319149434d0 > In 0.8900000000d0 0.4639233333d0 0.6291087434d0 > In 0.2213078190d0 0.7973758071d0 0.6259265193d0 > In 0.5550308100d0 0.7961995553d0 0.6267325126d0 > In 0.8900000000d0 0.7972566667d0 0.6291087434d0 > In 0.2233333333d0 0.1305900000d0 0.9650078221d0 > In 0.5566666667d0 0.1305900000d0 0.9650078221d0 > In 0.8900000000d0 0.1305900000d0 0.9650078221d0 > In 0.2233333333d0 0.4639233333d0 0.9650078221d0 > In 0.5566666667d0 0.4639233333d0 0.9650078221d0 > In 0.8900000000d0 0.4639233333d0 0.9650078221d0 > In 0.2233333333d0 0.7972566667d0 0.9650078221d0 > In 0.5566666667d0 0.7972566667d0 0.9650078221d0 > In 0.8900000000d0 0.7972566667d0 0.9650078221d0 > Ga 0.2233333333d0 0.2972466667d0 0.1252534074d0 > Ga 0.5566666667d0 0.2972466667d0 0.1252534074d0 > Ga 0.8900000000d0 0.2972466667d0 0.1252534074d0 > Ga 0.2233333333d0 0.6305800000d0 0.1252534074d0 > Ga 0.5566666667d0 0.6305800000d0 0.1252534074d0 > Ga 0.8900000000d0 0.6305800000d0 0.1252534074d0 > Ga 0.2233333333d0 0.9639133333d0 0.1252534074d0 > Ga 0.5566666667d0 0.9639133333d0 0.1252534074d0 > Ga 0.8900000000d0 0.9639133333d0 0.1252534074d0 > Ga 0.2233333333d0 0.2972466667d0 0.4611524861d0 > Ga 0.5566666667d0 0.2972466667d0 0.4611524861d0 > Ga 0.8900000000d0 0.2972466667d0 0.4611524861d0 > Ga 0.2203414406d0 0.6271928747d0 0.4614998444d0 > Ga 0.5567431690d0 0.6337415999d0 0.4613189160d0 > Ga 0.8900000000d0 0.6305800000d0 0.4611524861d0 > Ga 0.2233333333d0 0.9639133333d0 0.4611524861d0 > Ga 0.5566666667d0 0.9639133333d0 0.4611524861d0 > Ga 0.8900000000d0 0.9639133333d0 0.4611524861d0 > Ga 0.2233333333d0 0.2972466667d0 0.7970515648d0 > Ga 0.5566666667d0 0.2972466667d0 0.7970515648d0 > Ga 0.8900000000d0 0.2972466667d0 0.7970515648d0 > Ga 0.2235530322d0 0.6338236945d0 0.7958009649d0 > Ga 0.5554115792d0 0.6270328813d0 0.7937829118d0 > Ga 0.8900000000d0 0.6305800000d0 0.7970515648d0 > Ga 0.2233333333d0 0.9639133333d0 0.7970515648d0 > Ga 0.5566666667d0 0.9639133333d0 0.7970515648d0 > Ga 0.8900000000d0 0.9639133333d0 0.7970515648d0 > Ga 0.0566666667d0 0.1305800000d0 0.1252534074d0 > Ga 0.3900000000d0 0.1305800000d0 0.1252534074d0 > Ga 0.7233333333d0 0.1305800000d0 0.1252534074d0 > Ga 0.0566666667d0 0.4639133333d0 0.1252534074d0 > Ga 0.3900000000d0 0.4639133333d0 0.1252534074d0 > Ga 0.7233333333d0 0.4639133333d0 0.1252534074d0 > Ga 0.0566666667d0 0.7972466667d0 0.1252534074d0 > Ga 0.3900000000d0 0.7972466667d0 0.1252534074d0 > Ga 0.7233333333d0 0.7972466667d0 0.1252534074d0 > Ga 0.0566666667d0 0.1305800000d0 0.4611524861d0 > Ga 0.3900000000d0 0.1305800000d0 0.4611524861d0 > Ga 0.7233333333d0 0.1305800000d0 0.4611524861d0 > Ga 0.0566666667d0 0.4639133333d0 0.4611524861d0 > Ga 0.3877522109d0 0.4628099185d0 0.4582270062d0 > Ga 0.7233333333d0 0.4639133333d0 0.4611524861d0 > Ga 0.0566666667d0 0.7972466667d0 0.4611524861d0 > Ga 0.3888042512d0 0.7978086649d0 0.4638544831d0 > Ga 0.7233333333d0 0.7972466667d0 0.4611524861d0 > Ga 0.0566666667d0 0.1305800000d0 0.7970515648d0 > Ga 0.3900000000d0 0.1305800000d0 0.7970515648d0 > Ga 0.7233333333d0 0.1305800000d0 0.7970515648d0 > Ga 0.0566666667d0 0.4639133333d0 0.7970515648d0 > Ga 0.3887984365d0 0.4618696273d0 0.7985251304d0 > Ga 0.7233333333d0 0.4639133333d0 0.7970515648d0 > Ga 0.0566666667d0 0.7972466667d0 0.7970515648d0 > Ga 0.3878877832d0 0.7953946989d0 0.7975986026d0 > Ga 0.7233333333d0 0.7972466667d0 0.7970515648d0 > As 0.1400000000d0 0.2139166667d0 0.0479227216d0 > As 0.4733333333d0 0.2139166667d0 0.0479227216d0 > As 0.8066666667d0 0.2139166667d0 0.0479227216d0 > As 0.1400000000d0 0.5472500000d0 0.0479227216d0 > As 0.4733333333d0 0.5472500000d0 0.0479227216d0 > As 0.8066666667d0 0.5472500000d0 0.0479227216d0 > As 0.1400000000d0 0.8805833333d0 0.0479227216d0 > As 0.4733333333d0 0.8805833333d0 0.0479227216d0 > As 0.8066666667d0 0.8805833333d0 0.0479227216d0 > As 0.1400000000d0 0.2139166667d0 0.3838218002d0 > As 0.4733333333d0 0.2139166667d0 0.3838218002d0 > As 0.8066666667d0 0.2139166667d0 0.3838218002d0 > As 0.1400000000d0 0.5472500000d0 0.3838218002d0 > As 0.4733333333d0 0.5472500000d0 0.3838218002d0 > As 0.8066666667d0 0.5472500000d0 0.3838218002d0 > As 0.1400000000d0 0.8805833333d0 0.3838218002d0 > As 0.4733333333d0 0.8805833333d0 0.3838218002d0 > As 0.8066666667d0 0.8805833333d0 0.3838218002d0 > As 0.1400000000d0 0.2139166667d0 0.7197208789d0 > As 0.4733333333d0 0.2139166667d0 0.7197208789d0 > As 0.8066666667d0 0.2139166667d0 0.7197208789d0 > As 0.1400000000d0 0.5472500000d0 0.7197208789d0 > As 0.4727602822d0 0.5467565704d0 0.7218748487d0 > As 0.8066666667d0 0.5472500000d0 0.7197208789d0 > As 0.1400000000d0 0.8805833333d0 0.7197208789d0 > As 0.4733333333d0 0.8805833333d0 0.7197208789d0 > As 0.8066666667d0 0.8805833333d0 0.7197208789d0 > As 0.3066666667d0 0.2139166667d0 0.2025236315d0 > As 0.6400000000d0 0.2139166667d0 0.2025236315d0 > As 0.9733333333d0 0.2139166667d0 0.2025236315d0 > As 0.3066666667d0 0.5472500000d0 0.2025236315d0 > As 0.6400000000d0 0.5472500000d0 0.2025236315d0 > As 0.9733333333d0 0.5472500000d0 0.2025236315d0 > As 0.3066666667d0 0.8805833333d0 0.2025236315d0 > As 0.6400000000d0 0.8805833333d0 0.2025236315d0 > As 0.9733333333d0 0.8805833333d0 0.2025236315d0 > As 0.3066666667d0 0.2139166667d0 0.5384227102d0 > As 0.6400000000d0 0.2139166667d0 0.5384227102d0 > As 0.9733333333d0 0.2139166667d0 0.5384227102d0 > As 0.3059192577d0 0.5439754715d0 0.5387375140d0 > As 0.6400000000d0 0.5472500000d0 0.5384227102d0 > As 0.9733333333d0 0.5472500000d0 0.5384227102d0 > As 0.3066666667d0 0.8805833333d0 0.5384227102d0 > As 0.6400000000d0 0.8805833333d0 0.5384227102d0 > As 0.9733333333d0 0.8805833333d0 0.5384227102d0 > As 0.3066666667d0 0.2139166667d0 0.8743217889d0 > As 0.6400000000d0 0.2139166667d0 0.8743217889d0 > As 0.9733333333d0 0.2139166667d0 0.8743217889d0 > As 0.3066666667d0 0.5472500000d0 0.8743217889d0 > As 0.6400000000d0 0.5472500000d0 0.8743217889d0 > As 0.9733333333d0 0.5472500000d0 0.8743217889d0 > As 0.3066666667d0 0.8805833333d0 0.8743217889d0 > As 0.6400000000d0 0.8805833333d0 0.8743217889d0 > As 0.9733333333d0 0.8805833333d0 0.8743217889d0 > As 0.1400000000d0 0.0472500000d0 0.2025236315d0 > As 0.4733333333d0 0.0472500000d0 0.2025236315d0 > As 0.8066666667d0 0.0472500000d0 0.2025236315d0 > As 0.1400000000d0 0.3805833333d0 0.2025236315d0 > As 0.4733333333d0 0.3805833333d0 0.2025236315d0 > As 0.8066666667d0 0.3805833333d0 0.2025236315d0 > As 0.1400000000d0 0.7139166667d0 0.2025236315d0 > As 0.4733333333d0 0.7139166667d0 0.2025236315d0 > As 0.8066666667d0 0.7139166667d0 0.2025236315d0 > As 0.1400000000d0 0.0472500000d0 0.5384227102d0 > As 0.4733333333d0 0.0472500000d0 0.5384227102d0 > As 0.8066666667d0 0.0472500000d0 0.5384227102d0 > As 0.1400000000d0 0.3805833333d0 0.5384227102d0 > As 0.4733333333d0 0.3805833333d0 0.5384227102d0 > As 0.8066666667d0 0.3805833333d0 0.5384227102d0 > As 0.1400000000d0 0.7139166667d0 0.5384227102d0 > As 0.4753822931d0 0.7125976279d0 0.5382350075d0 > As 0.8066666667d0 0.7139166667d0 0.5384227102d0 > As 0.1400000000d0 0.0472500000d0 0.8743217889d0 > As 0.4733333333d0 0.0472500000d0 0.8743217889d0 > As 0.8066666667d0 0.0472500000d0 0.8743217889d0 > As 0.1400000000d0 0.3805833333d0 0.8743217889d0 > As 0.4733333333d0 0.3805833333d0 0.8743217889d0 > As 0.8066666667d0 0.3805833333d0 0.8743217889d0 > As 0.1400000000d0 0.7139166667d0 0.8743217889d0 > As 0.4733333333d0 0.7139166667d0 0.8743217889d0 > As 0.8066666667d0 0.7139166667d0 0.8743217889d0 > As 0.3066666667d0 0.0472500000d0 0.0479227216d0 > As 0.6400000000d0 0.0472500000d0 0.0479227216d0 > As 0.9733333333d0 0.0472500000d0 0.0479227216d0 > As 0.3066666667d0 0.3805833333d0 0.0479227216d0 > As 0.6400000000d0 0.3805833333d0 0.0479227216d0 > As 0.9733333333d0 0.3805833333d0 0.0479227216d0 > As 0.3066666667d0 0.7139166667d0 0.0479227216d0 > As 0.6400000000d0 0.7139166667d0 0.0479227216d0 > As 0.9733333333d0 0.7139166667d0 0.0479227216d0 > As 0.3066666667d0 0.0472500000d0 0.3838218002d0 > As 0.6400000000d0 0.0472500000d0 0.3838218002d0 > As 0.9733333333d0 0.0472500000d0 0.3838218002d0 > As 0.3066666667d0 0.3805833333d0 0.3838218002d0 > As 0.6400000000d0 0.3805833333d0 0.3838218002d0 > As 0.9733333333d0 0.3805833333d0 0.3838218002d0 > As 0.3066666667d0 0.7139166667d0 0.3838218002d0 > As 0.6400000000d0 0.7139166667d0 0.3838218002d0 > As 0.9733333333d0 0.7139166667d0 0.3838218002d0 > As 0.3066666667d0 0.0472500000d0 0.7197208789d0 > As 0.6400000000d0 0.0472500000d0 0.7197208789d0 > As 0.9733333333d0 0.0472500000d0 0.7197208789d0 > As 0.3066666667d0 0.3805833333d0 0.7197208789d0 > As 0.6400000000d0 0.3805833333d0 0.7197208789d0 > As 0.9733333333d0 0.3805833333d0 0.7197208789d0 > As 0.3046300925d0 0.7167728163d0 0.7168819135d0 > As 0.6400000000d0 0.7139166667d0 0.7197208789d0 > As 0.9733333333d0 0.7139166667d0 0.7197208789d0 > > K_POINTS {automatic} > 2 2 2 0 0 0 > > CELL_PARAMETERS {alat} > 1.000000000000d0 0.000000000000d0 0.000000000000d0 > 0.000000000000d0 1.000000000000d0 0.000000000000d0 > 0.000000000000d0 0.000000000000d0 1.007697236034d0 > > > 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! > > -- > Jingyang 'Mark' Wang > School of Applied and Engineering Physics > Cornell University > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------ Prof. Carlo Nervi [email protected] Tel:+39 0116707507/8 Fax: +39 0116707855 - Dipartimento di Chimica, via P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/
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