[Pw_forum] ecutrho <= ecutwfc?!?
Yue-Wen Fang
yuewen.fang at gmail.com
Mon May 23 02:59:54 CEST 2016
Dear Jingyang,
In your case, it is indeed strange because the error of 'ecutrho <=
ecutwfc?!' only occurs when ecutrho / ecutwfc <= 1.0_dp.
I advise you to make some tests with smaller ecutwfc, for example, 35, 40,
... because you use PAW pp, please note ecutrho also depends on the shape
of augmentation charge, it may be not enough to set it to 4*ecutwfc, try to
increse the ratio of ecutrho/ecutwfc correspondingly.
2016-05-23 7:00 GMT+09:00 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
>
--
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD student
East China Normal University <http://english.ecnu.edu.cn/>, China
Japan Fine Ceramics Center, Japan
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