[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax
Paolo Giannozzi
paolo.giannozzi at uniud.it
Sun Apr 7 15:31:04 CEST 2013
Now it is starting to resemble to a decent bug report.
Which FFT have you loaded? internal FFTW v.2 (-D__FFTW
in make.sys)? external FFTW v.3 (-D__FFTW3 in make.sys)?
in the latter case, which library?
P.
On Sun, 2013-04-07 at 08:55 +0545, Bramha Pandey wrote:
> Dear All,
>
> As suggested by Prof. Paulatto, i have drop the nrXX flag and made my
> input as given below for the vc-relax at external pres=0. But again i
> am trapped by the above mention error 'fft_scalar_MOD_cfft3d at
> fft_scalar.f90:1218'.
>
> My Input is,
> &control
> calculation = 'vc-relax'
> restart_mode='from_scratch',
> prefix='lis',
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = '/home/bramha/espresso-5.0.2/pseudo/',
> outdir='/home/bramha/tempo1/'
> /
> &system
> ibrav= 4, nat= 4, celldm(1) =5.97, celldm(3) =2.664,
> ntyp= 2,
> ecutwfc = 65,
> ecutrho= 720,
> /
> &electrons
> mixing_beta = 0.7
> conv_thr = 1.0d-9
> /
> &IONS
> ion_dynamics='bfgs'
> /
> &CELL
> cell_dynamics = 'bfgs'
> press = 0 ,cell_factor=3.2
> /
> ATOMIC_SPECIES
> B 10.81 B.pz-n-rrkjus_psl.0.1.UPF
> N 14.01 N.pz-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS crystal
> B 0.0000 0.0000 0.0000 0 0 1
> B 0.0000 0.0000 0.5000 0 0 1
> N 0.3333 0.6666 0.0000 0 0 1
> N 0.6666 0.3333 0.5000 0 0 1
> K_POINTS automatic
> 1 1 1 1 1 1
>
>
> The last part of output is given as
> convergence has been achieved in 24 iterations
>
> Forces acting on atoms (Ry/au):
>
> atom 1 type 1 force = -0.00000477 -0.00024529
> 0.00000000
> atom 2 type 1 force = -0.00021005 -0.00012678
> 0.00000000
> atom 3 type 2 force = 0.00000575 0.00024472
> 0.00000000
> atom 4 type 2 force = 0.00020906 0.00012735
> 0.00000000
>
> Total force = 0.000000 Total SCF correction =
> 0.000000
>
>
> entering subroutine stress ...
>
> total stress (Ry/bohr**3) (kbar) P=
> 0.07
> -0.00000077 0.00000001 0.00000000 -0.11 0.00
> 0.00
> 0.00000001 -0.00000076 0.00000000 0.00 -0.11
> 0.00
> 0.00000000 0.00000000 0.00000300 0.00 0.00
> 0.44
>
>
> bfgs converged in 28 scf cycles and 26 bfgs steps
> (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
>
> End of BFGS Geometry Optimization
>
> Final enthalpy = -53.3474819042 Ry
> Begin final coordinates
> new unit-cell volume = 226.74105 a.u.^3 ( 33.59956 Ang^3 )
>
> CELL_PARAMETERS (alat= 5.97000000)
> 0.795207008 0.000004344 0.000000000
> -0.397599742 0.688671648 0.000000000
> 0.000000000 0.000000000 1.945868093
>
> ATOMIC_POSITIONS (crystal)
> B 0.000000000 0.000000000 0.000000000 0 0 1
> B 0.000000000 0.000000000 0.500000000 0 0 1
> N 0.333300000 0.666600000 0.000000000 0 0 1
> N 0.666600000 0.333300000 0.500000000 0 0 1
> End final coordinates
>
>
>
> A final scf calculation at the relaxed structure.
> The G-vectors are recalculated for the final unit cell
> Results may differ from those at the preceding step.
>
> G-vector sticks info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth
> PW
> Sum 1123 409 139 73953 16043
> 3185
>
>
>
> bravais-lattice index = 4
> lattice parameter (alat) = 5.9700 a.u.
> unit-cell volume = 226.7411 (a.u.)^3
> number of atoms/cell = 4
> number of atomic types = 2
> number of electrons = 16.00
> number of Kohn-Sham states= 8
> kinetic-energy cutoff = 65.0000 Ry
> charge density cutoff = 720.0000 Ry
> convergence threshold = 1.0E-11
> mixing beta = 0.7000
> number of iterations used = 8 plain mixing
> Exchange-correlation = LDA ( 1 1 0 0 0)
> EXX-fraction = 0.00
>
> celldm(1)= 5.970000 celldm(2)= 0.000000 celldm(3)=
> 2.664000
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)=
> 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( 0.795207 0.000004 0.000000 )
> a(2) = ( -0.397600 0.688672 0.000000 )
> a(3) = ( 0.000000 0.000000 1.945868 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 1.257530 0.726026 -0.000000 )
> b(2) = ( -0.000008 1.452066 0.000000 )
> b(3) = ( 0.000000 -0.000000 0.513909 )
>
>
> PseudoPot. # 1 for B read from file:
> /home/bramha/espresso-5.0.2/pseudo/B.pz-n-rrkjus_psl.0.1.UPF
> MD5 check sum: a847b55f6259639101c9db6da762c408
> Pseudo is Ultrasoft + core correction, Zval = 3.0
> Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev.
> 9415
> Using radial grid of 1059 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 0 coefficients
>
>
> PseudoPot. # 2 for N read from file:
> /home/bramha/espresso-5.0.2/pseudo/N.pz-n-rrkjus_psl.0.1.UPF
> MD5 check sum: c1732f0762dc395df9a12597a43685d9
> Pseudo is Ultrasoft + core correction, Zval = 5.0
> Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev.
> 9415
> Using radial grid of 1085 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 0 coefficients
>
>
> atomic species valence mass pseudopotential
> B 3.00 10.81000 B( 1.00)
> N 5.00 14.01000 N( 1.00)
>
> 2 Sym. Ops. (no inversion) found
> (note: 2 additional sym.ops. were found but ignored
> their fractional translations are incommensurate with FFT
> grid)
>
>
> Cartesian axes
>
> site n. atom positions (alat units)
> 1 B tau( 1) = ( 0.0000000 0.0000000
> 0.0000000 )
> 2 B tau( 2) = ( 0.0000000 0.0000000
> 0.9729340 )
> 3 N tau( 3) = ( 0.0000025 0.4590700
> 0.0000000 )
> 4 N tau( 4) = ( 0.3975650 0.2295372
> 0.9729340 )
>
> number of k points= 3
> cart. coord. in units 2pi/alat
> k( 1) = ( -0.6287611 -1.0890462 -0.2569547), wk =
> 0.6666667
> k( 2) = ( 0.6287730 -1.0890531 0.2569547), wk =
> 0.6666667
> k( 3) = ( -1.2575342 0.0000069 -0.2569547), wk =
> 0.6666667
>
> Dense grid: 73953 G-vectors FFT dimensions: ( 45, 45,
> 100)
>
> Smooth grid: 16043 G-vectors FFT dimensions: ( 25, 25,
> 60)
>
> Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 0.24 Mb ( 2000, 8)
> NL pseudopotentials 0.98 Mb ( 2000, 32)
> Each V/rho on FFT grid 3.09 Mb ( 202500)
> Each G-vector array 0.56 Mb ( 73953)
> G-vector shells 0.14 Mb ( 18794)
> Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 0.98 Mb ( 2000, 32)
> Each subspace H/S matrix 0.02 Mb ( 32, 32)
> Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 8)
> Arrays for rho mixing 24.72 Mb ( 202500, 8)
>
> Check: negative/imaginary core charge= -0.000009 0.000000
>
> Initial potential from superposition of free atoms
>
> starting charge 15.99951, renormalised to 16.00000
> Starting wfc are 16 randomized atomic wfcs
>
> Writing output data file lis.save
>
> total cpu time spent up to now is 8636.0 secs
>
> per-process dynamical memory: 33.8 Mb
>
> Self-consistent Calculation
>
> iteration # 1 ecut= 65.00 Ry beta=0.70
>
> after above line no statement is printed and at terminal it shows the
> above error.
>
> Please help me in this regard. I shall be highly obliged for your kind
> attention.
>
>
>
> On Sat, Apr 6, 2013 at 6:10 PM, Bramha Pandey
> <pandey.bramha at gmail.com> wrote:
> Dear Prof. Paulatto Sir, Thanks for your prompt response.
>
> As i have tried to increased the ecutrho=1020 (approx 16 times
> larger) and run with nrXX and nr1sXX as above setting it is
> working. But If i was trying to do calculation without nrXX at
> ecutrho=1020, same error occurred.
>
> That's why i have used the nrXX with doubt of such hard grid
> value and so high ecutrho :((
>
>
>
> On Sat, Apr 6, 2013 at 3:50 PM, Lorenzo Paulatto
> <lorenzo.paulatto at impmc.upmc.fr> wrote:
> On 04/06/2013 08:01 AM, Bramha Pandey wrote:
> > ecutwfc = 65,
> > ecutrho= 720,
> > nr1=120, nr2=120, nr3=120, >>>>firstly i have
> taken it 80x80x80
> > nr1s=100, nr2s=100, nr3s=100, >>> and 40x40x40 but
> same error
>
>
> Dear Bramha,
> why are you setting the nrXX parameters by hand?
> Normally they are
> determined by ecutwfc and ecutrho; it is not necessary
> to specify them
> unless you are missing some symmetry operation, and
> even then only as
> little as possible.
> The values yuou are (were) setting are 3 (2) times
> larger than the default..
>
> Does the code work properly if you let nrXX alone?
>
> best
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www: http://www-int.impmc.upmc.fr/~paulatto/
> mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu
> 75252 Paris Cédex 05
>
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>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
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