Dear all I am trying to study adsorption on 4x2 es using PWSCF v.5.0.1 using this script #!/bin/bash #PBS -q batch #PBS -V #PBS -N 4x2h #PBS -j oe #PBS -l nodes=1:ppn=6,walltime=168:00:00
cd $PBS_O_WORKDIR module load espresso mpirun -np 6 pw.x -npools 6? < 4x2h > 4x2h.out2 ?and the running always stops after few iterations the output file is ???? Parallel version (MPI), running on???? 6 processors ???? K-points division:???? npool???? =??? 6 ???? 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 N.pbe-rrkjus.UPF: wavefunction(s)? 2S renormalized ???? Subspace diagonalization in iterative solution of the eigenvalue problem: ???? a serial algorithm will be used ? ???? G-vector sticks info ???? -------------------- ???? sticks:?? dense? smooth???? PW???? G-vecs:??? dense?? smooth????? PW ???? Sum?????? 10367??? 3467??? 885????????????? 3144005?? 605201?? 78869 ? ???? bravais-lattice index???? =??????????? 8 ???? lattice parameter (alat)? =????? 20.8382? a.u. ???? unit-cell volume????????? =?? 12667.9332 (a.u.)^3 ???? number of atoms/cell????? =?????????? 41 ???? number of atomic types??? =??????????? 2 ???? number of electrons?????? =?????? 365.00 ???? number of Kohn-Sham states=????????? 220 ???? kinetic-energy cutoff???? =????? 50.0000? Ry : charge density cutoff???? =???? 600.0000? Ry ???? convergence threshold???? =????? 1.0E-07 ???? mixing beta?????????????? =?????? 0.3000 ???? number of iterations used =??????????? 8? plain???? mixing ???? Exchange-correlation????? =? SLA? PW?? PBE? PBE ( 1 4 3 4 0) ???? EXX-fraction????????????? =??????? 0.00 ???? nstep???????????????????? =?????????? 50 ???? celldm(1)=? 20.838154? celldm(2)=?? 0.500000? celldm(3)=?? 2.800000 ???? celldm(4)=?? 0.000000? celldm(5)=?? 0.000000? celldm(6)=?? 0.000000 ???? crystal axes: (cart. coord. in units of alat) ?????????????? a(1) = (?? 1.000000?? 0.000000?? 0.000000 )? ?????????????? a(2) = (?? 0.000000?? 0.500000?? 0.000000 )? ?????????????? a(3) = (?? 0.000000?? 0.000000?? 2.800000 )? ???? reciprocal axes: (cart. coord. in units 2 pi/alat) ?????????????? b(1) = (? 1.000000? 0.000000? 0.000000 )? ?????????????? b(2) = (? 0.000000? 2.000000? 0.000000 )? ?????????????? b(3) = (? 0.000000? 0.000000? 0.357143 )? ???? PseudoPot. # 1 for Ir read from file: ???? ./Ir.pbe-n-rrkjus.UPF ???? MD5 check sum: 10f47d4d639fccc42edbe235d6a20f7b ???? Pseudo is Ultrasoft + core correction, Zval =? 9.0 ???? Generated by new atomic code, or converted to UPF format : Using radial grid of 1277 points,? 3 beta functions with: ??????????????? l(1) =?? 2 ??????????????? l(2) =?? 2 ??????????????? l(3) =?? 1 ???? Q(r) pseudized with 0 coefficients ???? PseudoPot. # 2 for N? read from file: ???? ./N.pbe-rrkjus.UPF ???? MD5 check sum: 0c3fbe5807a93f9ba59d5a7019aa238b ???? Pseudo is Ultrasoft, Zval =? 5.0 ???? Generated by new atomic code, or converted to UPF format ???? Using radial grid of 1257 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 ??????? Ir???????????? 9.00?? 192.21700???? Ir( 1.00) ??????? N????????????? 5.00??? 14.00674???? N ( 1.00) ????? 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) ????????? (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??????? N ??? tau(?? 1) = (?? 0.1249982?? 0.1250002? -0.4200000? ) ?????? . . . . ??????? 41?????????? Ir? tau(? 41) = (?? 0.7500021?? 0.2500000?? 0.3494947? ) ???? number of k points=???? 8? Methfessel-Paxton smearing, width (Ry)=? 0.0150 ?????????????????????? cart. coord. in units 2pi/alat : ?k(??? 1) = (?? 0.0000000?? 0.0000000?? 0.0000000), wk =?? 0.1111111 ??????? k(??? 2) = (?? 0.0000000?? 0.3333333?? 0.0000000), wk =?? 0.2222222 ??????? k(??? 3) = (?? 0.0000000?? 0.6666667?? 0.0000000), wk =?? 0.2222222 ??????? k(??? 4) = (?? 0.0000000? -1.0000000?? 0.0000000), wk =?? 0.1111111 ??????? k(??? 5) = (?? 0.3333333?? 0.0000000?? 0.0000000), wk =?? 0.2222222 ??????? k(??? 6) = (?? 0.3333333?? 0.3333333?? 0.0000000), wk =?? 0.4444444 ??????? k(??? 7) = (?? 0.3333333?? 0.6666667?? 0.0000000), wk =?? 0.4444444 ??????? k(??? 8) = (?? 0.3333333? -1.0000000?? 0.0000000), wk =?? 0.2222222 ???? Dense? grid:? 3144005 G-vectors???? FFT dimensions: ( 180,? 81, 480) ???? Smooth grid:?? 605201 G-vectors???? FFT dimensions: (? 96,? 48, 270) ???? Largest allocated arrays???? est. size (Mb)???? dimensions ??????? Kohn-Sham Wavefunctions?????? 254.00 Mb???? (? 75664,? 220) ??????? NL pseudopotentials?????????? 609.60 Mb???? (? 75664,? 528) ??????? Each V/rho on FFT grid??????? 106.79 Mb???? (6998400) ??????? Each G-vector array??????????? 23.99 Mb???? (3144005) ??????? G-vector shells???????????????? 1.15 Mb???? ( 151170) ???? Largest temporary arrays???? est. size (Mb)???? dimensions ??????? Auxiliary wavefunctions????? 1016.00 Mb???? (? 75664,? 880) ??????? Each subspace H/S matrix?????? 11.82 Mb???? ( 880, 880) ??????? Each <psi_i|beta_j> matrix????? 1.77 Mb???? (??? 528,? 220) ??????? Arrays for rho mixing???????? 854.30 Mb???? (6998400,?? 8) ???? Initial potential from superposition of free atoms ???? starting charge? 364.99404, renormalised to? 365.00000 ???? negative rho (up, down):? 0.225E-04 0.000E+00 ???? Starting wfc are? 364 atomic wfcs :? negative rho (up, down):? 0.225E-04 0.000E+00 ???? Starting wfc are? 364 atomic wfcs ???? total cpu time spent up to now is????? 516.2 secs ???? Self-consistent Calculation ???? iteration #? 1???? ecut=??? 50.00 Ry???? beta=0.30 ???? Davidson diagonalization with overlap ???? ethr =? 1.00E-02,? avg # of iterations =? 2.0 ???? Threshold (ethr) on eigenvalues was too large: ???? Diagonalizing with lowered threshold ???? Davidson diagonalization with overlap ???? ethr =? 3.57E-04,? avg # of iterations =? 2.6 ???? negative rho (up, down):? 0.203E-04 0.000E+00 ???? total cpu time spent up to now is??? 23323.2 secs ???? total energy????????????? =?? -2370.26630636 Ry ???? Harris-Foulkes estimate?? =?? -2370.89820074 Ry ???? estimated scf accuracy??? <?????? 1.54621035 Ry ???? iteration #? 2???? ecut=??? 50.00 Ry???? beta=0.30 ???? Davidson diagonalization with overlap and it stops please tell me what is the problem Dr.Ihsan Erikat assistant Prof. Jerash University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121019/80e1ad3b/attachment-0001.html
