I am facing a time constraint when calculating the band structure of a material using the HSE06 functional on an HPC facility. The time limit per job is 7 days and I reached it the first time I tried, resulting in a killed job in electronic step 11 (see snippet of the last lines of stdout below).
I started the calculation again last week and had the idea to stop it using the STOPCAR file a little bit more than a day before the time limit would be reached and continue the calculation later. Yesterday I generated a STOPCAR file with the following content
[...]
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.798E+00 0.177E+00 0.236E-17 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.221003576234E+03 -0.22100E+03 -0.39012E+00 15232 0.975E+00 0.000E+00
gam= 0.382 g(H,U,f)= 0.220E+00 0.768E-01 0.810E-60 ort(H,U,f) = 0.304E+00 0.802E-01 0.573E-60
DMP: 2 -0.221282101018E+03 -0.27852E+00 -0.17737E+00 15232 0.297E+00 0.384E+00
gam= 0.382 g(H,U,f)= 0.600E-01 0.428E-01 0.676-168 ort(H,U,f) = 0.653E-01 0.649E-01 0.908-168
DMP: 3 -0.221403766823E+03 -0.12167E+00 -0.60993E-01 15232 0.103E+00 0.130E+00
gam= 0.382 g(H,U,f)= 0.320E-01 0.243E-01 0.338E-32 ort(H,U,f) = 0.128E-01 0.497E-01 0.700E-32
DMP: 4 -0.221450059456E+03 -0.46293E-01 -0.32079E-01 15232 0.563E-01 0.626E-01
gam= 0.382 g(H,U,f)= 0.141E-01 0.135E-01 0.458E-37 ort(H,U,f) = 0.140E-01 0.334E-01 0.127E-36
DMP: 5 -0.221477077149E+03 -0.27018E-01 -0.18294E-01 15232 0.277E-01 0.473E-01
gam= 0.382 g(H,U,f)= 0.568E-02 0.779E-02 0.000E+00 ort(H,U,f) = 0.735E-02 0.211E-01 0.000E+00
DMP: 6 -0.221492571805E+03 -0.15495E-01 -0.97377E-02 15232 0.135E-01 0.285E-01
gam= 0.382 g(H,U,f)= 0.284E-02 0.464E-02 0.188-124 ort(H,U,f) = 0.295E-02 0.133E-01 0.732-124
DMP: 7 -0.221500960146E+03 -0.83883E-02 -0.54818E-02 15232 0.748E-02 0.163E-01
gam= 0.382 g(H,U,f)= 0.138E-02 0.280E-02 0.116E-43 ort(H,U,f) = 0.140E-02 0.848E-02 0.508E-43
DMP: 8 -0.221505772571E+03 -0.48124E-02 -0.31794E-02 15232 0.417E-02 0.988E-02
gam= 0.382 g(H,U,f)= 0.569E-03 0.166E-02 0.324E-15 ort(H,U,f) = 0.653E-03 0.527E-02 0.151E-14
DMP: 9 -0.221508582782E+03 -0.28102E-02 -0.17965E-02 15232 0.223E-02 0.592E-02
gam= 0.382 g(H,U,f)= 0.200E-03 0.937E-03 0.682E-71 ort(H,U,f) = 0.237E-03 0.310E-02 0.315E-70
DMP: 10 -0.221510165123E+03 -0.15823E-02 -0.96542E-03 15232 0.114E-02 0.334E-02
gam= 0.382 g(H,U,f)= 0.675E-04 0.491E-03 0.302E-23 ort(H,U,f) = 0.656E-04 0.169E-02 0.136E-22
DMP: 11 -0.221511007259E+03 -0.84214E-03 -0.49241E-03 15232 0.559E-03 0.176E-02
to stop the calculation at the next electronic step. The calculation stopped today and the stdout file showsLABORT = .TRUE.
However, the WAVECAR and CHG* files needed to continue the calculation were not generated. Did I do something wrong?[...]
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.278E+03 0.996E+02 0.116E-46 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.470604565658E+02 -0.47060E+02 -0.15093E+03 15232 0.377E+03 0.000E+00
gam= 0.382 g(H,U,f)= 0.833E+02 0.278E+02 0.531-183 ort(H,U,f) = 0.134E+03 0.307E+02-0.105-182
DMP: 2 -0.155432281255E+03 -0.10837E+03 -0.69587E+02 15232 0.111E+03 0.165E+03
gam= 0.382 g(H,U,f)= 0.181E+02 0.164E+02 0.282-122 ort(H,U,f) = 0.380E+02 0.187E+02-0.251-122
DMP: 3 -0.201416887500E+03 -0.45985E+02 -0.22501E+02 15232 0.346E+02 0.568E+02
gam= 0.382 g(H,U,f)= 0.610E+01 0.385E+01 0.516-139 ort(H,U,f) = 0.474E+00 0.100E+02-0.225-139
DMP: 4 -0.214800266613E+03 -0.13383E+02 -0.55850E+01 15232 0.995E+01 0.105E+02
gam= 0.382 g(H,U,f)= 0.399E+01 0.176E+01 0.141E-55 ort(H,U,f) =-0.130E+01 0.369E+01 0.561E-56
DMP: 5 -0.218088999089E+03 -0.32887E+01 -0.26631E+01 15232 0.574E+01 0.239E+01
gam= 0.382 g(H,U,f)= 0.176E+01 0.672E+00 0.942E-18 ort(H,U,f) = 0.473E+00 0.192E+01 0.160E-17
DMP: 6 -0.219898347762E+03 -0.18093E+01 -0.13392E+01 15232 0.244E+01 0.239E+01
gam= 0.382 g(H,U,f)= 0.693E+00 0.306E+00 0.259E-12 ort(H,U,f) = 0.410E+00 0.866E+00 0.724E-12
DMP: 7 -0.220823103308E+03 -0.92476E+00 -0.59470E+00 15232 0.999E+00 0.128E+01
gam= 0.382 g(H,U,f)= 0.230E+00 0.132E+00 0.947E-22 ort(H,U,f) = 0.219E+00 0.405E+00 0.215E-21
DMP: 8 -0.221245480715E+03 -0.42238E+00 -0.24024E+00 15232 0.362E+00 0.625E+00
gam= 0.382 g(H,U,f)= 0.614E-01 0.583E-01 0.296E-15 ort(H,U,f) = 0.559E-01 0.176E+00 0.727E-15
DMP: 9 -0.221411860667E+03 -0.16638E+00 -0.83269E-01 15232 0.120E+00 0.232E+00
hard stop encountered! aborting job ...
soft stop encountered! aborting job ...
1 F= -.22141186E+03 E0= -.22141186E+03 d E =-.289231E-22
Start KPOINTS_OPT (optional k-point list driver)
k-point batch [1-119\150]
N E dE ncg
DAV: 1 0.207055104358E+05 -0.30297E+06 45696
Best regards,
Lira.