<div dir="ltr"><div><div><div><div><div>Dear All,<br></div>As suggested by Prof.<span name="Lorenzo Paulatto"> 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</span><span id=":1dy" class="" tabindex="-1"> 'fft_scalar_MOD_cfft3d at fft_scalar.f90:1218'.<br>
</span></div><span id=":1dy" class="" tabindex="-1">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></span></div><span id=":1dy" class="" tabindex="-1">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 0.00000000<br> atom 2 type 1 force = -0.00021005 -0.00012678 0.00000000<br> atom 3 type 2 force = 0.00000575 0.00024472 0.00000000<br>
atom 4 type 2 force = 0.00020906 0.00012735 0.00000000<br><br> Total force = 0.000000 Total SCF correction = 0.000000<br><br><br> entering subroutine stress ...<br><br> total stress (Ry/bohr**3) (kbar) P= 0.07<br>
-0.00000077 0.00000001 0.00000000 -0.11 0.00 0.00<br> 0.00000001 -0.00000076 0.00000000 0.00 -0.11 0.00<br> 0.00000000 0.00000000 0.00000300 0.00 0.00 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 PW<br> Sum 1123 409 139 73953 16043 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)= 2.664000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 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. 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. 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 grid)<br><br><br> Cartesian axes<br><br> site n. atom positions (alat units)<br> 1 B tau( 1) = ( 0.0000000 0.0000000 0.0000000 )<br>
2 B tau( 2) = ( 0.0000000 0.0000000 0.9729340 )<br> 3 N tau( 3) = ( 0.0000025 0.4590700 0.0000000 )<br> 4 N tau( 4) = ( 0.3975650 0.2295372 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 = 0.6666667<br> k( 2) = ( 0.6287730 -1.0890531 0.2569547), wk = 0.6666667<br>
k( 3) = ( -1.2575342 0.0000069 -0.2569547), wk = 0.6666667<br><br> Dense grid: 73953 G-vectors FFT dimensions: ( 45, 45, 100)<br><br> Smooth grid: 16043 G-vectors FFT dimensions: ( 25, 25, 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></span></div>
<span id=":1dy" class="" tabindex="-1">after above line no statement is printed and at terminal it shows the above error.<br></span></div><span id=":1dy" class="" tabindex="-1">Please help me in this regard. I shall be highly obliged for your kind attention.<br>
</span></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Sat, Apr 6, 2013 at 6:10 PM, Bramha Pandey <span dir="ltr"><<a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear <span name="Lorenzo Paulatto">Prof. Paulatto </span>Sir, Thanks for your prompt response.<br></div>
<div>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.<br>
</div><div>That's why i have used the nrXX with doubt of such hard grid value and so high ecutrho :((<br></div></div><div class="gmail_extra"><div><div class="h5"><br><br><div class="gmail_quote">On Sat, Apr 6, 2013 at 3:50 PM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>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 taken it 80x80x80<br>
> nr1s=100, nr2s=100, nr3s=100, >>> and 40x40x40 but same error<br>
<br>
</div>Dear Bramha,<br>
why are you setting the nrXX parameters by hand? Normally they are<br>
determined by ecutwfc and ecutrho; it is not necessary to specify them<br>
unless you are missing some symmetry operation, and even then only as<br>
little as possible.<br>
The values yuou are (were) setting are 3 (2) times larger than the default..<br>
<br>
Does the code work properly if you let nrXX alone?<br>
<br>
best<br>
<span><font color="#888888"><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 75252 Paris Cédex 05<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">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><br>
</font></span></blockquote></div><br><br clear="all"><br></div></div><div class="im">-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>Dhanbad, INDIA.<br>
</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>