[Pw_forum] ecutrho <= ecutwfc?!?
Carlo Nervi
carlo.nervi at unito.it
Mon May 23 08:38:34 CEST 2016
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 <jw598 at cornell.edu>:
> 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
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it 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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