[Pw_forum] from splitwf : error # 334867 wrong size for pwt
Pietro Delugas
pdelugas at sissa.it
Mon Jan 22 11:17:09 CET 2018
Hello
it looks like a bug, some wrong initialization on restart maybe. Thanks
for reporting.
Your relaxation was probably correctly terminated. You have just to
make manually the last check. Take the cell vectors and positions
obtained at the last step of dynamics, do the scf computation with
these values in input and check that total energy, forces and stress
tensor are close enough to those obtained in the last step of dynamics.
If yes you are done.
kind regards - pietro
On 22/01/2018 10:45, 杨海龙 wrote:
> Dear all,
> My vc-relax calculation encountered a problem with qe-6.2, the
> number of scf cycles reached the maximum number 100 (number of bfgs
> steps =99), the calculation will stop. Then I will do this calculation
> with the "restart_mode = restart", but it always has encountered a
> problem in the output file at the “”A final scf calculation " part
> with crash report "from splitwf : error # 334867 wrong size
> for pwt". Look forward to you, thank you for any suggestion.
>
> #########################################################################################
> ..........................
> ............................
> 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.
>
> Parallelization info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Min 97 97 25 5587 5587 761
> Max 98 98 26 5591 5591 766
> Sum 5841 5841 1557 335299 335299 45881
>
> Title:
> Cu12Sb4S11Se2-1
>
> bravais-lattice index = 0
> lattice parameter (alat) = 19.5262 a.u.
> unit-cell volume = 7463.2611 (a.u.)^3
> number of atoms/cell = 58
> number of atomic types = 4
> number of electrons = 560.00
> number of Kohn-Sham states= 288
> kinetic-energy cutoff = 48.0000 Ry
> charge density cutoff = 192.0000 Ry
> convergence threshold = 1.0E-10
> mixing beta = 0.2000
> number of iterations used = 8 plain mixing
> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
>
> celldm(1)= 19.526219 celldm(2)= 0.000000 celldm(3)= 0.000000
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( 1.002905 -0.000009 0.000009 )
> a(2) = ( -0.000027 0.999786 -0.000426 )
> a(3) = ( 0.000027 -0.000426 0.999786 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 0.997103 0.000027 -0.000027 )
> b(2) = ( 0.000009 1.000214 0.000426 )
> b(3) = ( -0.000009 0.000426 1.000214 )
> PseudoPot. # 1 for Cu read from file:
> /panfs/panasas/cnt0022/pmc6881/SHARED/QE/PSEUDOPOTENTIALS/Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
> MD5 check sum: 1be8c7d2d3d972a5c41246e9efb917b1
> Pseudo is Projector augmented-wave + core cor, Zval = 11.0
> Generated using "atomic" code by A. Dal Corso v.5.1.1
> Shape of augmentation charge: PSQ
> Using radial grid of 1199 points, 6 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> l(5) = 2
> l(6) = 2
> Q(r) pseudized with 0 coefficients
>
> PseudoPot. # 2 for Sb read from file:
> /panfs/panasas/cnt0022/pmc6881/SHARED/QE/PSEUDOPOTENTIALS/Sb.pbe-dn-kjpaw_psl.1.0.0.UPF
> MD5 check sum: a4f80bebbd0630fb62cb65f3336ede69
> Pseudo is Projector augmented-wave + core cor, Zval = 15.0
> Generated using "atomic" code by A. Dal Corso v.5.1.1
> Shape of augmentation charge: PSQ
> Using radial grid of 1243 points, 6 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> l(5) = 2
> l(6) = 2
> Q(r) pseudized with 0 coefficients
>
> PseudoPot. # 3 for S read from file:
> /panfs/panasas/cnt0022/pmc6881/SHARED/QE/PSEUDOPOTENTIALS/S.pbe-nl-kjpaw_psl.1.0.0.UPF
> MD5 check sum: 407c58160f7c473831b29f7886e4cc49
> Pseudo is Projector augmented-wave + core cor, Zval = 6.0
> Generated using "atomic" code by A. Dal Corso v.5.1.1
> Shape of augmentation charge: PSQ
> Using radial grid of 1151 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 0 coefficients
>
> PseudoPot. # 4 for Se read from file:
> /panfs/panasas/cnt0022/pmc6881/SHARED/QE/PSEUDOPOTENTIALS/Se.pbe-dn-kjpaw_psl.1.0.0.UPF
> MD5 check sum: a386ea0123ce53df1d526373deee594a
> Pseudo is Projector augmented-wave + core cor, Zval = 16.0
> Generated using "atomic" code by A. Dal Corso v.5.1.1
> Shape of augmentation charge: PSQ
> Using radial grid of 1211 points, 6 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> l(5) = 2
> l(6) = 2
> Q(r) pseudized with 0 coefficients
> atomic species valence mass pseudopotential
> Cu 11.00 63.54600 Cu( 1.00)
> Sb 15.00 121.76000 Sb( 1.00)
> S 6.00 32.06000 S( 1.00)
> Se 16.00 78.96000 Se( 1.00)
>
> 2 Sym. Ops. (no inversion) found
> s frac. trans.
>
> isym = 1 identity
>
> cryst. s( 1) = ( 1 0 0 )
> ( 0 1 0 )
> ( 0 0 1 )
>
> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
> ( 0.0000000 1.0000000 0.0000000 )
> ( 0.0000000 0.0000000 1.0000000 )
>
> isym = 2 inv. 180 deg rotation - cart. axis [0,1,1]
>
> cryst. s( 2) = ( 1 0 0 )
> ( 0 0 -1 )
> ( 0 -1 0 )
>
> cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
> ( 0.0000000 0.0000000 -1.0000000 )
> ( 0.0000000 -1.0000000 0.0000000 )
> Cartesian axes
> .....
> ......
> number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)=
> 0.0500
> cart. coord. in units 2pi/alat
> k( 1) = ( 0.1246379 0.1250835 0.1250767), wk = 0.1250000
> k( 2) = ( 0.1246356 0.1251900 0.3751302), wk = 0.1250000
> k( 3) = ( 0.1246379 0.3752436 0.3752368), wk = 0.1250000
> k( 4) = ( 0.3739136 0.3752504 0.3752300), wk = 0.1250000
> k( 5) = ( -0.1246356 0.1249701 -0.1249701), wk = 0.0625000
> k( 6) = ( 0.1246402 0.1249769 -0.1249769), wk = 0.0625000
> k( 7) = ( -0.1246333 0.1248635 -0.3750236), wk = 0.1250000
> k( 8) = ( 0.1246402 -0.1251832 -0.3751370), wk = 0.1250000
> k( 9) = ( 0.1246424 0.1248703 -0.3750304), wk = 0.1250000
> k( 10) = ( 0.3739113 -0.1249633 0.1249633), wk = 0.0625000
> k( 11) = ( -0.3739136 -0.1250902 -0.1250699), wk = 0.1250000
> k( 12) = ( 0.3739159 0.1249837 -0.1249837), wk = 0.0625000
> k( 13) = ( -0.1246310 0.3749170 -0.3749170), wk = 0.0625000
> k( 14) = ( 0.3739182 0.1248771 -0.3750372), wk = 0.1250000
> k( 15) = ( -0.3739113 -0.1251968 -0.3751234), wk = 0.1250000
> k( 16) = ( 0.3739090 -0.1248567 0.3750168), wk = 0.1250000
> k( 17) = ( -0.3739159 0.1251764 0.3751438), wk = 0.1250000
> k( 18) = ( 0.1246447 0.3749238 -0.3749238), wk = 0.0625000
> k( 19) = ( -0.3739068 0.3749102 -0.3749102), wk = 0.0625000
> k( 20) = ( 0.3739205 0.3749306 -0.3749306), wk = 0.0625000
>
> cryst. coord.
> k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.1250000
> k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000
> k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1250000
> k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.1250000
> k( 5) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0625000
> k( 6) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0625000
> k( 7) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.1250000
> k( 8) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.1250000
> k( 9) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.1250000
> k( 10) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0625000
> k( 11) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.1250000
> k( 12) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000
> k( 13) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0625000
> k( 14) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.1250000
> k( 15) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.1250000
> k( 16) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.1250000
> k( 17) = ( -0.3750000 0.1250000 0.3750000), wk = 0.1250000
> k( 18) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0625000
> k( 19) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0625000
> k( 20) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0625000
> Dense grid: 335299 G-vectors FFT dimensions: ( 90, 90, 90)
>
> Dynamical RAM for wfc: 3.07 MB
>
> Dynamical RAM for wfc (w. buffer): 18.40 MB
>
> Dynamical RAM for str. fact: 0.34 MB
>
> Dynamical RAM for local pot: 0.17 MB
>
> Dynamical RAM for nlocal pot: 8.56 MB
>
> Dynamical RAM for qrad: 20.72 MB
>
> Dynamical RAM for rho,v,vnew: 0.63 MB
>
> Dynamical RAM for rhoin: 0.21 MB
>
> Dynamical RAM for rho*nmix: 1.36 MB
>
> Dynamical RAM for G-vectors: 0.36 MB
>
> Dynamical RAM for h,s,v(r/c): 0.11 MB
>
> Dynamical RAM for <psi|beta>: 3.53 MB
>
> Dynamical RAM for wfcinit/wfcrot: 12.26 MB
>
> Dynamical RAM for addusdens: 17.91 MB
>
> Dynamical RAM for addusforce: 30.80 MB
>
> Estimated static dynamical RAM per process > 51.80 MB
>
> Estimated max dynamical RAM per process > 82.60 MB
>
> Estimated total dynamical RAM > 19.36 GB
>
> Check: negative/imaginary core charge= -0.000012 0.000000
> Message from routine read_rhog:
> some G-vectors are missing
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine splitwf (334867):
> wrong size for pwt
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with
> errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine splitwf (334867):
> wrong size for pwt
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 180 in communicator MPI_COMM_WORLD
> with errorcode 1.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 120 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 60 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
>
>
> --
> Best regards,
>
> Hailong YANG (Ph.D. Candidate)
> Matière Condensee et Nanosciences, Madirel
> Physique et Sciences de la Matière-352
> Aix-Marseille Université
> ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille, France
> Tél: +33(0)6 31 62 32 05
> E-mail:hailong.yang at etu.univ-amu.fr <mailto:hailong.yang at etu.univ-amu.fr>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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