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 & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu > 75252 Paris C?dex 05 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > 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. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
