[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax
Bramha Pandey
pandey.bramha at gmail.com
Sun Apr 7 05:10:21 CEST 2013
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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