I do not think this is the problem: all non-conflicting combinations of ibrav, celldm, A B C COSAB COSBC COSAC, CELL_PARAMETERS should work. In case of ambiguous or conflicting settings, the code complains.
Paolo On Mon, May 23, 2016 at 8:38 AM, Carlo Nervi <[email protected]> wrote: > 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/ > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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