Dear users,
I tried to generate the PAW pseudopotential for Mn. Here i am attaching both input and output file.?I am successfully generated Mn psuedopotential,?but when i used this psuedo to calculate the energy of bulk Mn in FCC structure, I found following error in the output file. Error in routine cdiaghg (16): S matrix not positive definite I don't understand why did it come. Kindly give any suggestion or comments. ???? This program is part of the open-source Quantum ESPRESSO suite ???? for quantum simulation of materials; please cite ???????? "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); ????????? URL http://www.quantum-espresso.org";, ???? in publications or presentations arising from this work. More details at ???? http://www.quantum-espresso.org/quote.php ???? Parallel version (MPI), running on??? 12 processors ???? R & G space division:? proc/nbgrp/npool/nimage =????? 12 ???? Current dimensions of program PWSCF are: ???? Max number of different atomic species (ntypx) = 10 ???? Max number of k-points (npk) =? 40000 ???? Max angular momentum in pseudopotentials (lmaxx) =? 3 ???? Waiting for input... ???? Reading input from standard input ?????????????? file Mn.pbe-paw_kj.UPF: wavefunction(s)? 4S renormalized ???? Subspace diagonalization in iterative solution of the eigenvalue problem: ???? a serial algorithm will be used ???? Parallelization info ???? -------------------- ???? sticks:?? dense? smooth???? PW???? G-vecs:??? dense?? smooth????? PW ???? Min????????? 18????? 18????? 6????????????????? 177????? 177????? 34 ???? Max????????? 19????? 19????? 7????????????????? 179????? 179????? 35 ???? Sum???????? 223???? 223???? 73???????????????? 2133???? 2133???? 411 ???? bravais-lattice index???? =??????????? 2 ???? lattice parameter (alat)? =?????? 6.7997? a.u. ???? unit-cell volume????????? =????? 78.5966 (a.u.)^3 ???? number of atoms/cell????? =??????????? 1 ???? number of atomic types??? =??????????? 1 ???? number of electrons?????? =???????? 7.00 ???? number of Kohn-Sham states=??????????? 8 ???? kinetic-energy cutoff???? =????? 35.0000? Ry ???? charge density cutoff???? =???? 140.0000? Ry ???? convergence threshold???? =????? 1.0E-08 ???? mixing beta?????????????? =?????? 0.2000 ???? number of iterations used =??????????? 8? plain???? mixing ???? Exchange-correlation????? =? SLA? PW?? PBX? PBC ( 1 4 3 4 0) ???? EXX-fraction????????????? =??????? 0.00 ???? celldm(1)=?? 6.799672? celldm(2)=?? 0.000000? celldm(3)=?? 0.000000 ???? celldm(4)=?? 0.000000? celldm(5)=?? 0.000000? celldm(6)=?? 0.000000 ? atomic species?? valence??? mass???? pseudopotential ??????? Mn???????????? 7.00??? 54.93800???? Mn( 1.00) ???? 48 Sym. Ops., with inversion, found ?? Cartesian axes ???? site n.???? atom????????????????? positions (alat units) ???????? 1?????????? Mn? tau(?? 1) = (?? 0.0000000?? 0.0000000?? 0.0000000? ) ???? number of k points=???? 2? Fermi-Dirac smearing, width (Ry)=? 0.0200 ?????????????????????? cart. coord. in units 2pi/alat ??????? k(??? 1) = (? -0.2500000?? 0.2500000?? 0.2500000), wk =?? 0.5000000 ??????? k(??? 2) = (?? 0.2500000? -0.2500000?? 0.7500000), wk =?? 1.5000000 ???? Dense? grid:???? 2133 G-vectors???? FFT dimensions: (? 20,? 20,? 20) ???? Largest allocated arrays???? est. size (Mb)???? dimensions ??????? Kohn-Sham Wavefunctions???????? 0.00 Mb???? (???? 20,??? 8) ??????? NL pseudopotentials???????????? 0.00 Mb???? (???? 20,??? 6) ??????? Each V/rho on FFT grid????????? 0.01 Mb???? (??? 800) ??????? Each G-vector array???????????? 0.00 Mb???? (??? 178) ??????? G-vector shells???????????????? 0.00 Mb???? (???? 51) ???? Largest temporary arrays???? est. size (Mb)???? dimensions ??????? Each subspace H/S matrix??????? 0.00 Mb???? (?? 8,?? 8) ??????? Each <psi_i|beta_j> matrix????? 0.00 Mb???? (????? 6,??? 8) ??????? Arrays for rho mixing?????????? 0.10 Mb???? (??? 800,?? 8) ???? Initial potential from superposition of free atoms ???? starting charge??? 6.99950, renormalised to??? 7.00000 ???? Starting wfc are??? 9 randomized atomic wfcs ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? Error in routine cdiaghg (16): ???? S matrix not positive definite ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? stopping ... Thanking You ................................................................ Premlata Pandit Post Doctoral Fellow IISER Bhopal? -------------- next part -------------- An HTML attachment was scrubbed... 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