<span style="font-family:tahoma,sans-serif">Dear QE users,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">i've a relax calculation job that has run for two weeks ,it has done 21 iterations but has not given me the final coordinates despite convergence threshold having</span><span style="font-family:tahoma,sans-serif"> been </span>achieved. it <span style="font-family:tahoma,sans-serif"> has 86 atoms.The input file looks like this. it's organic polymer attached on SnO2. </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">
&CONTROL</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> restart_mode='restart', </span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> calculation='relax',</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> outdir='./',</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> pseudo_dir='/mnt/m09nfshdd03/</span><span style="font-family:tahoma,sans-serif">applications/espresso-PP/',</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> prefix = 'SnOru_exc1',</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> tstress = .t.,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">
tprnfor = .t.,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> etot_conv_thr = 1.d-5,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> forc_conv_thr = 1.d-4,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> verbosity = 'high'</span><br style="font-family:tahoma,sans-serif"><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> /</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> &SYSTEM</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> ibrav=6, </span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> celldm(1)= 53.7129,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> celldm(3)=0.2242, </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">
nat= 86, ntyp= 5,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> ecutwfc =30,ecutrho = 280,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005</span><br style="font-family:tahoma,sans-serif">
<br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> /</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> &ELECTRONS</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> diagonalization = 'david'</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> mixing_mode = 'local-TF',</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">
mixing_beta = 0.3,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> conv_thr = 1.0e-8,</span><br style="font-family:tahoma,sans-serif"><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> /</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> &IONS</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> ion_dynamics= 'damp',</span><br style="font-family:tahoma,sans-serif">
<br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> /</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> ATOMIC_SPECIES</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> Sn 50.011 Sn.pw91-n-van.UPF</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> O 15.9994 O.pw91-van_ak.UPF</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif"> C 12.0107 C.pw91-van_ak.UPF</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
S 32.0650 S.pw91-van_ak.UPF</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> H 1.0008 H.pw91-van_ak.UPF</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">
ATOMIC_POSITIONS {bohr} </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">Sn 8.952203138 8.952203138 0.000000000</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Sn 8.952203138 8.952203138 6.021425723 </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">
Sn 17.90421730 8.952203138 0.000000000</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Sn 17.90421730 8.952203138 6.021425723</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">Sn 13.42821022 4.476007083 3.010712862</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Sn 13.42821022 4.476007083 9.032138585</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">Sn 8.952203138 17.90421730 0.000000000</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
Sn 8.952203138 17.90421730 6.021425723</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Sn 17.90421730 17.90421730 0.000000000 </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">Sn 17.90421730 17.90421730 6.021425723</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Sn 4.476007083 13.42821022 3.010712862 </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">Sn 13.42821022 13.42821022 3.010712862</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
Sn 22.38041336 13.42821022 3.010712862</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Sn 4.47007083 13.42821022 9.032138585</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">Sn 13.42821022 13.42821022 9.032138585</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Sn 22.38041336 13.42821022 9.032138585</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">Sn 13.42821022 22.38041336 3.010712862 </span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
Sn 13.42821022 22.38041336 9.032138585</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 11.70043294 11.70043294 0.000000000</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 11.70043294 11.70043294 6.021425723</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 10.67998042 7.224425854 3.010712862</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 7.224425854 10.67998042 3.010712862</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
O 7.224425854 10.67998042 9.032138585</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 10.67998042 7.224425854 9.032138585</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 20.65263607 11.70043294 0.000000000</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 15.15598751 6.203784367 0.000000000</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 20.65263607 11.70043294 6.021425723</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
O 15.15598751 6.203784367 6.021425723</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 16.17644002 10.67998042 3.010712862</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 16.17644002 10.67998042 9.032138585</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 11.70043294 20.65263607 0.000000000 </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 6.203784367 15.15598751 0.000000000</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
O 11.70043294 20.65263607 6.021425723</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 6.203784367 15.15598751 6.021425723</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 15.15598751 15.15598751 0.000000000</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 15.15598751 15.15598751 6.021425723</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 10.67998042 16.17644002 3.010712862 </span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
O 19.63199459 16.17644002 3.010712862</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 10.67998042 16.17644002 9.032138585</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 16.17644002 19.63199459 3.010712862</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 16.17644002 19.63199459 9.032138585</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 19.63199459 16.17644002 9.032138585</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
Sn 8.952203138 8.952203138 12.04285145 </span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Sn 17.90421730 8.952203138 12.04285145</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">Sn 8.952203138 17.90421730 12.04285145</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">Sn 17.90421730 17.90421730 12.04285145</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 11.70043294 11.70043294 12.04285145</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
O 20.65263607 11.70043294 12.04285145</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 15.15598751 6.203784367 12.04285145</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 11.70043294 20.65263607 12.04285145 </span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">O 6.203784367 15.15598751 12.04285145</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">O 15.15598751 15.15598751 12.04285145 </span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
C 26.78442185 30.42290198 7.97086797</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">C 26.14985156 27.6053192 8.328404296</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">C 23.32357604 27.45565283 7.651126183</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">C 22.86059296 24.61142491 8.056472598</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">C 20.04074251 24.2931949 7.411697787</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
C 20.26902152 21.70615881 8.021701623</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">C 17.46069841 21.25886046 7.403382989</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">C 29.17076895 31.77556848 8.942754504</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">C 28.9379546 34.83106787 8.105227551</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">C 25.14394994 32.38235978 6.578517207</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
C 30.71259711 36.81206855 8.880771462</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">C 22.56863016 32.81000497 5.292558067</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">S 25.97032751 35.63741432 6.607996946</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">H 27.79750443 29.96067478 6.12668351</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">H 26.46468006 27.01742517 10.37686823</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
H 27.37344972 26.42064942 7.009185962</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">H 22.99306281 28.00575233 5.594725394</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">H 22.19862163 28.72498238 8.979604178</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">H 23.2290897 24.07341967 10.10984982</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">H 24.13842627 23.48117927 6.740844746</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
H 19.62670335 24.6184169 5.322793697</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">H 18.86287575 25.55931191 8.696523092</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">H 20.70498151 21.39492079 10.10833804</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">H 21.73658341 20.79209792 6.736309401</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">H 29.27999516 31.61267402 11.08797246</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
H 30.93747461 30.92027809 8.054582871</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">H 29.93516347 34.51208197 6.222492663</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">H 26.14229265 32.03861846 4.700695608</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">H 31.57865894 37.72480666 7.132207182</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">H 32.27370048 35.94581775 10.08660618</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
H 29.66549945 38.30589765 10.02670184</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">H 21.32840241 31.07126727 5.573182508</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">H 22.86550625 33.14788814 3.185701571</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">H 21.60600328 34.52757773 6.16674572 </span><br style="font-family:tahoma,sans-serif">
<br style="font-family:tahoma,sans-serif"><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
</span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><span style="font-family:tahoma,sans-serif"> </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">
K_POINTS {automatic}</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> 2 2 3 0 0 0</span><br style="font-family:tahoma,sans-serif"><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">plz try to examine this input file and single out some parameters that are making this calcuation not to converge ,so that i can make corrections?</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">is there a particular way in QE that you can terminate a job without necessarily killing it and provide the required output,in this case final coordinates since i feel convergence </span><span style="font-family:tahoma,sans-serif">threshold has been achieved but it continues to run and whatever coordinates i get may be relaxed?</span><br style="font-family:tahoma,sans-serif">
<br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">cheers</span><br style="font-family:tahoma,sans-serif">
<br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif"> </span><br style="font-family:tahoma,sans-serif" clear="all"><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">-- </span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">VICTOR KIRUI MENG'WA,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">POST GRADUATE STUDENT,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">CHEPKOILEL UNIVERSITY COLLEGE,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">DEPARTMENT OF PHYSICS,</span><br style="font-family:tahoma,sans-serif">
<span style="font-family:tahoma,sans-serif">COMPUTATIONAL PHYSICS GROUP,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">
P.O BOX 1125,</span><br style="font-family:tahoma,sans-serif"><span style="font-family:tahoma,sans-serif">ELDORET, KENYA</span><br style="font-family:tahoma,sans-serif"><br>