[Pw_forum] ecutrho <= ecutwfc?!?
Paolo Giannozzi
p.giannozzi at gmail.com
Mon May 23 08:56:14 CEST 2016
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 <carlo.nervi at unito.it> 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 <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/
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160523/105f38d8/attachment.html>
More information about the users
mailing list