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:[email protected] <mailto:[email protected]>
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