<div dir="ltr"><div>Thanks Prof. <span class="" id=":1j3" title="Paolo Giannozzi">Paolo</span> first of all for your reply.<br></div>I am also checking the config.log file and find that >>>>><br><br>configure:8022: gfortran -o conftest -g -O2 conftest.f >&5<br>
/tmp/ccaS2fBm.o: In function `MAIN__':<br>/home/bramha/espresso-5.0.2/conftest.f:2: undefined reference to `dfftw_execute_dft_'<br>collect2: error: ld returned 1 exit status<br>configure:8022: $? = 1<br>configure: failed program was:<br>
| program main<br>| call dfftw_execute_dft<br>| end<br>configure:8022: gfortran -o conftest -g -O2 conftest.f -lfftw3 -lm >&5<br>configure:8022: $? = 0<br>configure:8039: result: -lfftw3<br><div class="gmail_extra">
<br></div><div class="gmail_extra">I am using external FFTW v.3 (-D__FFTW3 in make.sys) and FFT_LIBS = -lfftw3 <br><br></div><div class="gmail_extra">Then Sir please let me know how can i get rid of from this error.<br>
</div><div class="gmail_extra">Thanks in advanced for your help.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Apr 7, 2013 at 7:16 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Now it is starting to resemble to a decent bug report.<br>
Which FFT have you loaded? internal FFTW v.2 (-D__FFTW<br>
in make.sys)? external FFTW v.3 (-D__FFTW3 in make.sys)?<br>
in the latter case, which library?<br>
<span class=""><font color="#888888"><br>
P.<br>
</font></span><div class=""><div class="h5"><br>
On Sun, 2013-04-07 at 08:55 +0545, Bramha Pandey wrote:<br>
> Dear All,<br>
><br>
> As suggested by Prof. Paulatto, i have drop the nrXX flag and made my<br>
> input as given below for the vc-relax at external pres=0. But again i<br>
> am trapped by the above mention error 'fft_scalar_MOD_cfft3d at<br>
> fft_scalar.f90:1218'.<br>
><br>
> My Input is,<br>
> &control<br>
> calculation = 'vc-relax'<br>
> restart_mode='from_scratch',<br>
> prefix='lis',<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> pseudo_dir = '/home/bramha/espresso-5.0.2/pseudo/',<br>
> outdir='/home/bramha/tempo1/'<br>
> /<br>
> &system<br>
> ibrav= 4, nat= 4, celldm(1) =5.97, celldm(3) =2.664,<br>
> ntyp= 2,<br>
> ecutwfc = 65,<br>
> ecutrho= 720,<br>
> /<br>
> &electrons<br>
> mixing_beta = 0.7<br>
> conv_thr = 1.0d-9<br>
> /<br>
> &IONS<br>
> ion_dynamics='bfgs'<br>
> /<br>
> &CELL<br>
> cell_dynamics = 'bfgs'<br>
> press = 0 ,cell_factor=3.2<br>
> /<br>
> ATOMIC_SPECIES<br>
> B 10.81 B.pz-n-rrkjus_psl.0.1.UPF<br>
> N 14.01 N.pz-n-rrkjus_psl.0.1.UPF<br>
><br>
> ATOMIC_POSITIONS crystal<br>
> B 0.0000 0.0000 0.0000 0 0 1<br>
> B 0.0000 0.0000 0.5000 0 0 1<br>
> N 0.3333 0.6666 0.0000 0 0 1<br>
> N 0.6666 0.3333 0.5000 0 0 1<br>
> K_POINTS automatic<br>
> 1 1 1 1 1 1<br>
><br>
><br>
> The last part of output is given as<br>
> convergence has been achieved in 24 iterations<br>
><br>
> Forces acting on atoms (Ry/au):<br>
><br>
> atom 1 type 1 force = -0.00000477 -0.00024529<br>
> 0.00000000<br>
> atom 2 type 1 force = -0.00021005 -0.00012678<br>
> 0.00000000<br>
> atom 3 type 2 force = 0.00000575 0.00024472<br>
> 0.00000000<br>
> atom 4 type 2 force = 0.00020906 0.00012735<br>
> 0.00000000<br>
><br>
> Total force = 0.000000 Total SCF correction =<br>
> 0.000000<br>
><br>
><br>
> entering subroutine stress ...<br>
><br>
> total stress (Ry/bohr**3) (kbar) P=<br>
> 0.07<br>
> -0.00000077 0.00000001 0.00000000 -0.11 0.00<br>
> 0.00<br>
> 0.00000001 -0.00000076 0.00000000 0.00 -0.11<br>
> 0.00<br>
> 0.00000000 0.00000000 0.00000300 0.00 0.00<br>
> 0.44<br>
><br>
><br>
> bfgs converged in 28 scf cycles and 26 bfgs steps<br>
> (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)<br>
><br>
> End of BFGS Geometry Optimization<br>
><br>
> Final enthalpy = -53.3474819042 Ry<br>
> Begin final coordinates<br>
> new unit-cell volume = 226.74105 a.u.^3 ( 33.59956 Ang^3 )<br>
><br>
> CELL_PARAMETERS (alat= 5.97000000)<br>
> 0.795207008 0.000004344 0.000000000<br>
> -0.397599742 0.688671648 0.000000000<br>
> 0.000000000 0.000000000 1.945868093<br>
><br>
> ATOMIC_POSITIONS (crystal)<br>
> B 0.000000000 0.000000000 0.000000000 0 0 1<br>
> B 0.000000000 0.000000000 0.500000000 0 0 1<br>
> N 0.333300000 0.666600000 0.000000000 0 0 1<br>
> N 0.666600000 0.333300000 0.500000000 0 0 1<br>
> End final coordinates<br>
><br>
><br>
><br>
> A final scf calculation at the relaxed structure.<br>
> The G-vectors are recalculated for the final unit cell<br>
> Results may differ from those at the preceding step.<br>
><br>
> G-vector sticks info<br>
> --------------------<br>
> sticks: dense smooth PW G-vecs: dense smooth<br>
> PW<br>
> Sum 1123 409 139 73953 16043<br>
> 3185<br>
><br>
><br>
><br>
> bravais-lattice index = 4<br>
> lattice parameter (alat) = 5.9700 a.u.<br>
> unit-cell volume = 226.7411 (a.u.)^3<br>
> number of atoms/cell = 4<br>
> number of atomic types = 2<br>
> number of electrons = 16.00<br>
> number of Kohn-Sham states= 8<br>
> kinetic-energy cutoff = 65.0000 Ry<br>
> charge density cutoff = 720.0000 Ry<br>
> convergence threshold = 1.0E-11<br>
> mixing beta = 0.7000<br>
> number of iterations used = 8 plain mixing<br>
> Exchange-correlation = LDA ( 1 1 0 0 0)<br>
> EXX-fraction = 0.00<br>
><br>
> celldm(1)= 5.970000 celldm(2)= 0.000000 celldm(3)=<br>
> 2.664000<br>
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)=<br>
> 0.000000<br>
><br>
> crystal axes: (cart. coord. in units of alat)<br>
> a(1) = ( 0.795207 0.000004 0.000000 )<br>
> a(2) = ( -0.397600 0.688672 0.000000 )<br>
> a(3) = ( 0.000000 0.000000 1.945868 )<br>
><br>
> reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
> b(1) = ( 1.257530 0.726026 -0.000000 )<br>
> b(2) = ( -0.000008 1.452066 0.000000 )<br>
> b(3) = ( 0.000000 -0.000000 0.513909 )<br>
><br>
><br>
> PseudoPot. # 1 for B read from file:<br>
> /home/bramha/espresso-5.0.2/pseudo/B.pz-n-rrkjus_psl.0.1.UPF<br>
> MD5 check sum: a847b55f6259639101c9db6da762c408<br>
> Pseudo is Ultrasoft + core correction, Zval = 3.0<br>
> Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev.<br>
> 9415<br>
> Using radial grid of 1059 points, 4 beta functions with:<br>
> l(1) = 0<br>
> l(2) = 0<br>
> l(3) = 1<br>
> l(4) = 1<br>
> Q(r) pseudized with 0 coefficients<br>
><br>
><br>
> PseudoPot. # 2 for N read from file:<br>
> /home/bramha/espresso-5.0.2/pseudo/N.pz-n-rrkjus_psl.0.1.UPF<br>
> MD5 check sum: c1732f0762dc395df9a12597a43685d9<br>
> Pseudo is Ultrasoft + core correction, Zval = 5.0<br>
> Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev.<br>
> 9415<br>
> Using radial grid of 1085 points, 4 beta functions with:<br>
> l(1) = 0<br>
> l(2) = 0<br>
> l(3) = 1<br>
> l(4) = 1<br>
> Q(r) pseudized with 0 coefficients<br>
><br>
><br>
> atomic species valence mass pseudopotential<br>
> B 3.00 10.81000 B( 1.00)<br>
> N 5.00 14.01000 N( 1.00)<br>
><br>
> 2 Sym. Ops. (no inversion) found<br>
> (note: 2 additional sym.ops. were found but ignored<br>
> their fractional translations are incommensurate with FFT<br>
> grid)<br>
><br>
><br>
> Cartesian axes<br>
><br>
> site n. atom positions (alat units)<br>
> 1 B tau( 1) = ( 0.0000000 0.0000000<br>
> 0.0000000 )<br>
> 2 B tau( 2) = ( 0.0000000 0.0000000<br>
> 0.9729340 )<br>
> 3 N tau( 3) = ( 0.0000025 0.4590700<br>
> 0.0000000 )<br>
> 4 N tau( 4) = ( 0.3975650 0.2295372<br>
> 0.9729340 )<br>
><br>
> number of k points= 3<br>
> cart. coord. in units 2pi/alat<br>
> k( 1) = ( -0.6287611 -1.0890462 -0.2569547), wk =<br>
> 0.6666667<br>
> k( 2) = ( 0.6287730 -1.0890531 0.2569547), wk =<br>
> 0.6666667<br>
> k( 3) = ( -1.2575342 0.0000069 -0.2569547), wk =<br>
> 0.6666667<br>
><br>
> Dense grid: 73953 G-vectors FFT dimensions: ( 45, 45,<br>
> 100)<br>
><br>
> Smooth grid: 16043 G-vectors FFT dimensions: ( 25, 25,<br>
> 60)<br>
><br>
> Largest allocated arrays est. size (Mb) dimensions<br>
> Kohn-Sham Wavefunctions 0.24 Mb ( 2000, 8)<br>
> NL pseudopotentials 0.98 Mb ( 2000, 32)<br>
> Each V/rho on FFT grid 3.09 Mb ( 202500)<br>
> Each G-vector array 0.56 Mb ( 73953)<br>
> G-vector shells 0.14 Mb ( 18794)<br>
> Largest temporary arrays est. size (Mb) dimensions<br>
> Auxiliary wavefunctions 0.98 Mb ( 2000, 32)<br>
> Each subspace H/S matrix 0.02 Mb ( 32, 32)<br>
> Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 8)<br>
> Arrays for rho mixing 24.72 Mb ( 202500, 8)<br>
><br>
> Check: negative/imaginary core charge= -0.000009 0.000000<br>
><br>
> Initial potential from superposition of free atoms<br>
><br>
> starting charge 15.99951, renormalised to 16.00000<br>
> Starting wfc are 16 randomized atomic wfcs<br>
><br>
> Writing output data file lis.save<br>
><br>
> total cpu time spent up to now is 8636.0 secs<br>
><br>
> per-process dynamical memory: 33.8 Mb<br>
><br>
> Self-consistent Calculation<br>
><br>
> iteration # 1 ecut= 65.00 Ry beta=0.70<br>
><br>
> after above line no statement is printed and at terminal it shows the<br>
> above error.<br>
><br>
> Please help me in this regard. I shall be highly obliged for your kind<br>
> attention.<br>
><br>
><br>
><br>
> On Sat, Apr 6, 2013 at 6:10 PM, Bramha Pandey<br>
> <<a href="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</a>> wrote:<br>
> Dear Prof. Paulatto Sir, Thanks for your prompt response.<br>
><br>
> As i have tried to increased the ecutrho=1020 (approx 16 times<br>
> larger) and run with nrXX and nr1sXX as above setting it is<br>
> working. But If i was trying to do calculation without nrXX at<br>
> ecutrho=1020, same error occurred.<br>
><br>
> That's why i have used the nrXX with doubt of such hard grid<br>
> value and so high ecutrho :((<br>
><br>
><br>
><br>
> On Sat, Apr 6, 2013 at 3:50 PM, Lorenzo Paulatto<br>
> <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>> wrote:<br>
> On 04/06/2013 08:01 AM, Bramha Pandey wrote:<br>
> > ecutwfc = 65,<br>
> > ecutrho= 720,<br>
> > nr1=120, nr2=120, nr3=120, >>>>firstly i have<br>
> taken it 80x80x80<br>
> > nr1s=100, nr2s=100, nr3s=100, >>> and 40x40x40 but<br>
> same error<br>
><br>
><br>
> Dear Bramha,<br>
> why are you setting the nrXX parameters by hand?<br>
> Normally they are<br>
> determined by ecutwfc and ecutrho; it is not necessary<br>
> to specify them<br>
> unless you are missing some symmetry operation, and<br>
> even then only as<br>
> little as possible.<br>
> The values yuou are (were) setting are 3 (2) times<br>
> larger than the default..<br>
><br>
> Does the code work properly if you let nrXX alone?<br>
><br>
> best<br>
><br>
> --<br>
> Dr. Lorenzo Paulatto<br>
> IdR @ IMPMC -- CNRS & Université Paris 6<br>
> phone: +33 (0)1 44275 084 / skype: paulatz<br>
> www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
> mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu<br>
> 75252 Paris Cédex 05<br>
><br>
> _______________________________________________<br>
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> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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><br>
><br>
><br>
><br>
> --<br>
> Thanks and Regards<br>
> Bramha Prasad Pandey<br>
> Indian School of Mines(ISM)<br>
> Dhanbad, INDIA.<br>
><br>
><br>
><br>
><br>
> --<br>
> Thanks and Regards<br>
> Bramha Prasad Pandey<br>
> Indian School of Mines(ISM)<br>
> Dhanbad, INDIA.<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></div></div></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>
Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br>
</div></div>