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<p>Hello <br>
</p>
<p>it looks like a bug, some wrong initialization on restart maybe.
Thanks for reporting. <br>
</p>
<p>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. <br>
</p>
kind regards - pietro<br>
<br>
<br>
<div class="moz-cite-prefix">On 22/01/2018 10:45, 杨海龙 wrote:<br>
</div>
<blockquote type="cite"
cite="mid:5542bd77.bddc.1611d41b9e9.Coremail.yhl1023@163.com">
<div
style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial">
<div>Dear all,</div>
<div>
<div> 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.</div>
</div>
<div><br>
</div>
<div>#########################################################################################</div>
<div>..........................</div>
<div>............................</div>
<div>End final coordinates</div>
<div><br>
</div>
<div> A final scf calculation at the relaxed structure.</div>
<div> The G-vectors are recalculated for the final unit cell</div>
<div> Results may differ from those at the preceding step.</div>
<div><br>
</div>
<div> Parallelization info</div>
<div> --------------------</div>
<div> sticks: dense smooth PW G-vecs: dense
smooth PW</div>
<div> Min 97 97 25 5587
5587 761</div>
<div> Max 98 98 26 5591
5591 766</div>
<div> Sum 5841 5841 1557 335299
335299 45881</div>
<div><br>
</div>
<div> Title:</div>
<div> Cu12Sb4S11Se2-1</div>
<div><br>
</div>
<div> bravais-lattice index = 0</div>
<div> lattice parameter (alat) = 19.5262 a.u.</div>
<div> unit-cell volume = 7463.2611 (a.u.)^3</div>
<div> number of atoms/cell = 58</div>
<div> number of atomic types = 4</div>
<div> number of electrons = 560.00</div>
<div> number of Kohn-Sham states= 288</div>
<div> kinetic-energy cutoff = 48.0000 Ry</div>
<div> charge density cutoff = 192.0000 Ry</div>
<div> convergence threshold = 1.0E-10</div>
<div> mixing beta = 0.2000</div>
<div> number of iterations used = 8 plain
mixing</div>
<div> Exchange-correlation = SLA PW PBX PBC ( 1
4 3 4 0 0)</div>
<div><br>
</div>
<div> celldm(1)= 19.526219 celldm(2)= 0.000000
celldm(3)= 0.000000</div>
<div> celldm(4)= 0.000000 celldm(5)= 0.000000
celldm(6)= 0.000000</div>
<div><br>
</div>
<div> crystal axes: (cart. coord. in units of alat)</div>
<div> a(1) = ( 1.002905 -0.000009 0.000009 )</div>
<div> a(2) = ( -0.000027 0.999786 -0.000426 )</div>
<div> a(3) = ( 0.000027 -0.000426 0.999786 )</div>
<div><br>
</div>
<div> reciprocal axes: (cart. coord. in units 2 pi/alat)</div>
<div> b(1) = ( 0.997103 0.000027 -0.000027 )</div>
<div> b(2) = ( 0.000009 1.000214 0.000426 )</div>
<div> b(3) = ( -0.000009 0.000426 1.000214 )</div>
<div>PseudoPot. # 1 for Cu read from file:</div>
<div>
/panfs/panasas/cnt0022/pmc6881/SHARED/QE/PSEUDOPOTENTIALS/Cu.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div> MD5 check sum: 1be8c7d2d3d972a5c41246e9efb917b1</div>
<div> Pseudo is Projector augmented-wave + core cor, Zval =
11.0</div>
<div> Generated using "atomic" code by A. Dal Corso v.5.1.1</div>
<div> Shape of augmentation charge: PSQ</div>
<div> Using radial grid of 1199 points, 6 beta functions
with:</div>
<div> l(1) = 0</div>
<div> l(2) = 0</div>
<div> l(3) = 1</div>
<div> l(4) = 1</div>
<div> l(5) = 2</div>
<div> l(6) = 2</div>
<div> Q(r) pseudized with 0 coefficients</div>
<div><br>
</div>
<div> PseudoPot. # 2 for Sb read from file:</div>
<div>
/panfs/panasas/cnt0022/pmc6881/SHARED/QE/PSEUDOPOTENTIALS/Sb.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div> MD5 check sum: a4f80bebbd0630fb62cb65f3336ede69</div>
<div> Pseudo is Projector augmented-wave + core cor, Zval =
15.0</div>
<div> Generated using "atomic" code by A. Dal Corso v.5.1.1</div>
<div> Shape of augmentation charge: PSQ</div>
<div> Using radial grid of 1243 points, 6 beta functions
with:</div>
<div> l(1) = 0</div>
<div> l(2) = 0</div>
<div> l(3) = 1</div>
<div> l(4) = 1</div>
<div> l(5) = 2</div>
<div> l(6) = 2</div>
<div> Q(r) pseudized with 0 coefficients</div>
<div><br>
</div>
<div>
<div> PseudoPot. # 3 for S read from file:</div>
<div>
/panfs/panasas/cnt0022/pmc6881/SHARED/QE/PSEUDOPOTENTIALS/S.pbe-nl-kjpaw_psl.1.0.0.UPF</div>
<div> MD5 check sum: 407c58160f7c473831b29f7886e4cc49</div>
<div> Pseudo is Projector augmented-wave + core cor, Zval
= 6.0</div>
<div> Generated using "atomic" code by A. Dal Corso
v.5.1.1</div>
<div> Shape of augmentation charge: PSQ</div>
<div> Using radial grid of 1151 points, 4 beta functions
with:</div>
<div> l(1) = 0</div>
<div> l(2) = 0</div>
<div> l(3) = 1</div>
<div> l(4) = 1</div>
<div> Q(r) pseudized with 0 coefficients</div>
<div><br>
</div>
<div> PseudoPot. # 4 for Se read from file:</div>
<div>
/panfs/panasas/cnt0022/pmc6881/SHARED/QE/PSEUDOPOTENTIALS/Se.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div> MD5 check sum: a386ea0123ce53df1d526373deee594a</div>
<div> Pseudo is Projector augmented-wave + core cor, Zval
= 16.0</div>
<div> Generated using "atomic" code by A. Dal Corso
v.5.1.1</div>
<div> Shape of augmentation charge: PSQ</div>
<div> Using radial grid of 1211 points, 6 beta functions
with:</div>
<div> l(1) = 0</div>
<div> l(2) = 0</div>
<div> l(3) = 1</div>
<div> l(4) = 1</div>
<div> l(5) = 2</div>
<div> l(6) = 2</div>
<div> Q(r) pseudized with 0 coefficients</div>
</div>
<div>
<div>atomic species valence mass pseudopotential</div>
<div> Cu 11.00 63.54600 Cu( 1.00)</div>
<div> Sb 15.00 121.76000 Sb( 1.00)</div>
<div> S 6.00 32.06000 S( 1.00)</div>
<div> Se 16.00 78.96000 Se( 1.00)</div>
<div><br>
</div>
<div> 2 Sym. Ops. (no inversion) found</div>
<div> s
frac. trans.</div>
<div><br>
</div>
<div> isym = 1 identity</div>
<div><br>
</div>
<div> cryst. s( 1) = ( 1 0 0 )</div>
<div> ( 0 1 0 )</div>
<div> ( 0 0 1 )</div>
<div><br>
</div>
<div> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )</div>
<div> ( 0.0000000 1.0000000 0.0000000 )</div>
<div> ( 0.0000000 0.0000000 1.0000000 )</div>
<div><br>
</div>
<div> isym = 2 inv. 180 deg rotation - cart. axis
[0,1,1]</div>
<div><br>
</div>
<div> cryst. s( 2) = ( 1 0 0 )</div>
<div> ( 0 0 -1 )</div>
<div> ( 0 -1 0 )</div>
<div><br>
</div>
<div> cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )</div>
<div> ( 0.0000000 0.0000000 -1.0000000 )</div>
<div> ( 0.0000000 -1.0000000 0.0000000 )</div>
</div>
<div> Cartesian axes</div>
<div>.....</div>
<div>......</div>
<div>
<div> number of k points= 20 Marzari-Vanderbilt smearing,
width (Ry)= 0.0500</div>
<div> cart. coord. in units 2pi/alat</div>
<div> k( 1) = ( 0.1246379 0.1250835
0.1250767), wk = 0.1250000</div>
<div> k( 2) = ( 0.1246356 0.1251900
0.3751302), wk = 0.1250000</div>
<div> k( 3) = ( 0.1246379 0.3752436
0.3752368), wk = 0.1250000</div>
<div> k( 4) = ( 0.3739136 0.3752504
0.3752300), wk = 0.1250000</div>
<div> k( 5) = ( -0.1246356 0.1249701
-0.1249701), wk = 0.0625000</div>
<div> k( 6) = ( 0.1246402 0.1249769
-0.1249769), wk = 0.0625000</div>
<div> k( 7) = ( -0.1246333 0.1248635
-0.3750236), wk = 0.1250000</div>
<div> k( 8) = ( 0.1246402 -0.1251832
-0.3751370), wk = 0.1250000</div>
<div> k( 9) = ( 0.1246424 0.1248703
-0.3750304), wk = 0.1250000</div>
<div> k( 10) = ( 0.3739113 -0.1249633
0.1249633), wk = 0.0625000</div>
<div> k( 11) = ( -0.3739136 -0.1250902
-0.1250699), wk = 0.1250000</div>
<div> k( 12) = ( 0.3739159 0.1249837
-0.1249837), wk = 0.0625000</div>
<div> k( 13) = ( -0.1246310 0.3749170
-0.3749170), wk = 0.0625000</div>
<div> k( 14) = ( 0.3739182 0.1248771
-0.3750372), wk = 0.1250000</div>
<div> k( 15) = ( -0.3739113 -0.1251968
-0.3751234), wk = 0.1250000</div>
<div> k( 16) = ( 0.3739090 -0.1248567
0.3750168), wk = 0.1250000</div>
<div> k( 17) = ( -0.3739159 0.1251764
0.3751438), wk = 0.1250000</div>
<div> k( 18) = ( 0.1246447 0.3749238
-0.3749238), wk = 0.0625000</div>
<div> k( 19) = ( -0.3739068 0.3749102
-0.3749102), wk = 0.0625000</div>
<div> k( 20) = ( 0.3739205 0.3749306
-0.3749306), wk = 0.0625000</div>
</div>
<div><br>
</div>
<div>
<div> cryst. coord.</div>
<div> k( 1) = ( 0.1250000 0.1250000
0.1250000), wk = 0.1250000</div>
<div> k( 2) = ( 0.1250000 0.1250000
0.3750000), wk = 0.1250000</div>
<div> k( 3) = ( 0.1250000 0.3750000
0.3750000), wk = 0.1250000</div>
<div> k( 4) = ( 0.3750000 0.3750000
0.3750000), wk = 0.1250000</div>
<div> k( 5) = ( -0.1250000 0.1250000
-0.1250000), wk = 0.0625000</div>
<div> k( 6) = ( 0.1250000 0.1250000
-0.1250000), wk = 0.0625000</div>
<div> k( 7) = ( -0.1250000 0.1250000
-0.3750000), wk = 0.1250000</div>
<div> k( 8) = ( 0.1250000 -0.1250000
-0.3750000), wk = 0.1250000</div>
<div> k( 9) = ( 0.1250000 0.1250000
-0.3750000), wk = 0.1250000</div>
<div> k( 10) = ( 0.3750000 -0.1250000
0.1250000), wk = 0.0625000</div>
<div> k( 11) = ( -0.3750000 -0.1250000
-0.1250000), wk = 0.1250000</div>
<div> k( 12) = ( 0.3750000 0.1250000
-0.1250000), wk = 0.0625000</div>
<div> k( 13) = ( -0.1250000 0.3750000
-0.3750000), wk = 0.0625000</div>
<div> k( 14) = ( 0.3750000 0.1250000
-0.3750000), wk = 0.1250000</div>
<div> k( 15) = ( -0.3750000 -0.1250000
-0.3750000), wk = 0.1250000</div>
<div> k( 16) = ( 0.3750000 -0.1250000
0.3750000), wk = 0.1250000</div>
<div> k( 17) = ( -0.3750000 0.1250000
0.3750000), wk = 0.1250000</div>
<div> k( 18) = ( 0.1250000 0.3750000
-0.3750000), wk = 0.0625000</div>
<div> k( 19) = ( -0.3750000 0.3750000
-0.3750000), wk = 0.0625000</div>
<div> k( 20) = ( 0.3750000 0.3750000
-0.3750000), wk = 0.0625000</div>
</div>
<div>
<div>Dense grid: 335299 G-vectors FFT dimensions: (
90, 90, 90)</div>
<div><br>
</div>
<div> Dynamical RAM for wfc: 3.07 MB</div>
<div><br>
</div>
<div> Dynamical RAM for wfc (w. buffer): 18.40 MB</div>
<div><br>
</div>
<div> Dynamical RAM for str. fact: 0.34 MB</div>
<div><br>
</div>
<div> Dynamical RAM for local pot: 0.17 MB</div>
<div><br>
</div>
<div> Dynamical RAM for nlocal pot: 8.56 MB</div>
<div><br>
</div>
<div> Dynamical RAM for qrad: 20.72 MB</div>
<div><br>
</div>
<div> Dynamical RAM for rho,v,vnew: 0.63 MB</div>
<div><br>
</div>
<div> Dynamical RAM for rhoin: 0.21 MB</div>
<div><br>
</div>
<div> Dynamical RAM for rho*nmix: 1.36 MB</div>
<div><br>
</div>
<div> Dynamical RAM for G-vectors: 0.36 MB</div>
<div><br>
</div>
<div> Dynamical RAM for h,s,v(r/c): 0.11 MB</div>
<div><br>
</div>
<div> Dynamical RAM for <psi|beta>:
3.53 MB</div>
<div><br>
</div>
<div> Dynamical RAM for wfcinit/wfcrot: 12.26 MB</div>
<div><br>
</div>
<div> Dynamical RAM for addusdens: 17.91 MB</div>
<div><br>
</div>
<div> Dynamical RAM for addusforce: 30.80 MB</div>
<div><br>
</div>
<div> Estimated static dynamical RAM per process >
51.80 MB</div>
</div>
<div><br>
</div>
<div>
<div> Estimated max dynamical RAM per process > 82.60
MB</div>
<div><br>
</div>
<div> Estimated total dynamical RAM > 19.36 GB</div>
<div><br>
</div>
<div> Check: negative/imaginary core charge= -0.000012
0.000000</div>
<div> Message from routine read_rhog:</div>
<div> some G-vectors are missing</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine splitwf (334867):</div>
<div> wrong size for pwt</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> stopping ...</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> </div>
</div>
<div>
<div>--------------------------------------------------------------------------</div>
<div>MPI_ABORT was invoked on rank 0 in communicator
MPI_COMM_WORLD with errorcode 1.</div>
<div><br>
</div>
<div>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI
processes.</div>
<div>You may or may not see output from other processes,
depending on</div>
<div>exactly when Open MPI kills them.</div>
<div>--------------------------------------------------------------------------</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine splitwf (334867):</div>
<div> wrong size for pwt</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> stopping ...</div>
<div>--------------------------------------------------------------------------</div>
<div>MPI_ABORT was invoked on rank 180 in communicator
MPI_COMM_WORLD</div>
<div>with errorcode 1.</div>
<div>
<div>--------------------------------------------------------------------------</div>
<div>--------------------------------------------------------------------------</div>
<div>MPI_ABORT was invoked on rank 120 in communicator
MPI_COMM_WORLD</div>
<div>with errorcode 1.</div>
<div><br>
</div>
<div>NOTE: invoking MPI_ABORT causes Open MPI to kill all
MPI processes.</div>
<div>You may or may not see output from other processes,
depending on</div>
<div>exactly when Open MPI kills them.</div>
<div>--------------------------------------------------------------------------</div>
<div>--------------------------------------------------------------------------</div>
<div>MPI_ABORT was invoked on rank 60 in communicator
MPI_COMM_WORLD</div>
<div>with errorcode 1.</div>
<div><br>
</div>
<div>NOTE: invoking MPI_ABORT causes Open MPI to kill all
MPI processes.</div>
<div>You may or may not see output from other processes,
depending on</div>
<div>exactly when Open MPI kills them.</div>
<div>--------------------------------------------------------------------------</div>
</div>
<div><br>
</div>
<div>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI
processes.</div>
<div>You may or may not see output from other processes,
depending on</div>
<div>exactly when Open MPI kills them.</div>
<div>--------------------------------------------------------------------------</div>
<div>--------------------------------------------------------------------------</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div style="position:relative;zoom:1">--<br>
<div><span style="font-size: 16px; font-family: Arial;">Best
regards,</span></div>
<div><span style="font-size: 16px; font-family: Arial;"><br>
</span></div>
<div><span style="font-size: 16px; font-family: Arial;">Hailong
YANG<span style="font-size: 16px; line-height: 27.2px;
color: rgb(51, 51, 51);"> (Ph.D. Candidate) </span></span><span
style="font-family: Arial; line-height: 27.2px; color:
rgb(51, 51, 51);"><span style="font-family: Arial;
line-height: 27.2px; color: rgb(51, 51, 51); font-size:
16px;"></span></span></div>
<div>
<div style="color: rgb(51, 51, 51);"><span style="font-size:
16px; line-height: 27.2px;">Matière Condensee et
Nanosciences, </span><span style="font-size: 16px;
line-height: 27.2px;">Madirel</span></div>
<div style="color: rgb(51, 51, 51);"><span style="font-size:
16px; line-height: 27.2px;">Physique et Sciences de la
Matière-352 </span></div>
<div style="color: rgb(51, 51, 51);"><span style="font-size:
16px; line-height: 27.2px;">Aix-Marseille Université</span></div>
<div style="color: rgb(51, 51, 51); font-family: 'Microsoft
Yahei', verdana; font-size: 12px; line-height: 19.992px;"><span
style="color: rgb(0, 0, 0); line-height: 22px;
font-size: 16px; font-family: Arial;">ST JEROME - Avenue
Escadrille Normandie Niemen - 13013 Marseille, France</span></div>
<div style="color: rgb(51, 51, 51); font-family: 'Microsoft
Yahei', verdana; font-size: 12px; line-height: 19.992px;"><span
style="line-height: 27.2px; font-size: 16px;
font-family: Arial;">Tél: +33(0)6 31 62 32 05 </span></div>
</div>
<div style="color: rgb(51, 51, 51); font-family: 'Microsoft
Yahei', verdana; font-size: 12px; line-height: 19.992px;"><span
style="line-height: 27.2px; font-size: 16px; font-family:
Arial;">E-mail:<a
href="mailto:hailong.yang@etu.univ-amu.fr"
moz-do-not-send="true">hailong.yang@etu.univ-amu.fr</a></span></div>
</div>
</div>
<br>
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