strange fluctuation in PBE0 convergence

[alexey.tal]

So converged WAVECAR from PBE read for PBE0.

Correct. But when we set ICHARG=11 the charge density is kept fixed, i.e., PBE charge density in your workflow because you restart your calculation from a PBE WAVECAR. I assume that since you are running a PBE0 calculation you would like to obtain a fully converged density and orbitals corresponding to PBE0 xc functional, not PBE. Once again, the difference is that in the tutorial a self-consistent PBE0 calculation is done before you do the step with ICHARG=11. And you are running PBE0 with ICHARG=11 before you've done a fully self-consistent PBE0 calculation.

[jasius]

Wowza. As I was reading all those tutorials re. ICHARG=11 it bothered me that they suggested (or I incorrectly perceived) PBE with ICHARG=1 followed by PBE0 with ICHARG=11. I intuitively thought that was a wrong approach but somehow that was how I interpreted it. So I just run first step PBE with ICHARG=1, second step PBE0 with ICHARG=1 and then third step I run already with ICHARG=11?

Is there any harm in changing ISYM=2 after the first PBE step to ISYM=3 in PBE0 second step?

First step: PBE, ALGO=NORMAL, ISPIN=2, MAGMOM = [your values], ISMEAR=0, SIGMA = 0.05, LREAL=AUTO
Second step PBE0 restarting from PBE WAVECAR: ALGO=Damped, ISPIN=2, LHFCALC = .TRUE., TIME = 0.4 (or even 0.2), ISMEAR=0, SIGMA = 0.05, LREAL=Auto

If then you want to make a DOS plot with the tetrahedron method, i.e., no smearing:
Third step PBE0 restarting from PBE0 WAVECAR: ALGO=None, ISPIN=2, LHFCALC = .TRUE., ISMEAR=-5, LREAL=Auto, ICHARG=11.

[jasius]

Thank you Alexey for all your help. I hate to continue this saga but convergence is not there. It wil probably run out of steps. How do I restart this PBE0? Right now it is damped algorithm with TIME=0.4, I may restart with TIME=0.2. I have probably 4 similar cases of this fluctuation. See attached files

POSCAR found type information on POSCAR P Mg O N H Fe
POSCAR found : 6 types and 459 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
charge-density read from file: Chabazite_01Ns0
magnetization density read from file 1
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
gam= 0.000 g(H,U,f)= 0.728E+01 0.194E+01 0.310E-13 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 1 -0.314459070188E+04 -0.31446E+04 -0.36858E+01 3776 0.921E+01 0.000E+00
gam= 0.382 g(H,U,f)= 0.259E+01 0.932E+00 0.181E-10 ort(H,U,f) = 0.386E+01 0.119E+01 0.175E-10
DMP: 2 -0.314742588545E+04 -0.28352E+01 -0.21791E+01 3776 0.352E+01 0.505E+01
gam= 0.382 g(H,U,f)= 0.603E+00 0.508E+00 0.427E-14 ort(H,U,f) = 0.137E+01 0.938E+00 0.731E-14
DMP: 3 -0.314897081843E+04 -0.15449E+01 -0.79752E+00 3776 0.111E+01 0.231E+01
gam= 0.382 g(H,U,f)= 0.191E+00 0.258E+00 0.126E-10 ort(H,U,f) = 0.181E+00 0.576E+00 0.298E-10
DMP: 4 -0.314951760318E+04 -0.54678E+00 -0.29489E+00 3776 0.448E+00 0.756E+00
gam= 0.382 g(H,U,f)= 0.812E-01 0.106E+00 0.400E-16 ort(H,U,f) = 0.303E-01 0.288E+00 0.119E-15
DMP: 5 -0.314972729121E+04 -0.20969E+00 -0.12347E+00 3776 0.187E+00 0.318E+00
gam= 0.382 g(H,U,f)= 0.414E-01 0.398E-01 0.134E-15 ort(H,U,f) = 0.192E-01 0.126E+00 0.461E-15
DMP: 6 -0.314981754922E+04 -0.90258E-01 -0.54591E-01 3776 0.811E-01 0.145E+00
gam= 0.382 g(H,U,f)= 0.156E-01 0.157E-01 0.397E-17 ort(H,U,f) = 0.108E-01 0.531E-01 0.163E-16
DMP: 7 -0.314985747912E+04 -0.39930E-01 -0.22306E-01 3776 0.313E-01 0.639E-01
gam= 0.382 g(H,U,f)= 0.616E-02 0.659E-02 0.152E-16 ort(H,U,f) = 0.295E-02 0.226E-01 0.635E-16
DMP: 8 -0.314987366159E+04 -0.16182E-01 -0.89977E-02 3776 0.128E-01 0.255E-01
gam= 0.382 g(H,U,f)= 0.267E-02 0.283E-02 0.156E-20 ort(H,U,f) = 0.127E-02 0.964E-02 0.708E-20
DMP: 9 -0.314988031628E+04 -0.66547E-02 -0.38669E-02 3776 0.550E-02 0.109E-01
gam= 0.382 g(H,U,f)= 0.107E-02 0.122E-02 0.247E-17 ort(H,U,f) = 0.689E-03 0.419E-02 0.646E-17
DMP: 10 -0.314988321727E+04 -0.29010E-02 -0.16597E-02 3776 0.229E-02 0.488E-02
gam= 0.382 g(H,U,f)= 0.363E-03 0.538E-03 0.126E-18 ort(H,U,f) = 0.237E-03 0.184E-02 0.429E-18
DMP: 11 -0.314988445821E+04 -0.12409E-02 -0.67704E-03 3776 0.901E-03 0.207E-02
gam= 0.382 g(H,U,f)= 0.124E-03 0.243E-03 0.477E-18 ort(H,U,f) = 0.123E-04 0.815E-03 0.160E-17
DMP: 12 -0.314988495961E+04 -0.50140E-03 -0.27313E-03 3776 0.367E-03 0.827E-03
gam= 0.382 g(H,U,f)= 0.544E-04 0.110E-03 0.226E-18 ort(H,U,f) =-0.858E-05 0.364E-03 0.546E-18
DMP: 13 -0.314988516507E+04 -0.20545E-03 -0.12009E-03 3776 0.164E-03 0.355E-03
gam= 0.382 g(H,U,f)= 0.225E-04 0.521E-04 0.149E-18 ort(H,U,f) = 0.969E-06 0.166E-03 0.298E-18
DMP: 14 -0.314988525613E+04 -0.91066E-04 -0.55416E-04 3776 0.746E-04 0.167E-03
gam= 0.382 g(H,U,f)= 0.796E-05 0.260E-04 0.101E-18 ort(H,U,f) = 0.229E-06 0.794E-04 0.200E-18
DMP: 15 -0.314988529750E+04 -0.41363E-04 -0.25769E-04 3776 0.340E-04 0.797E-04
gam= 0.382 g(H,U,f)= 0.356E-05 0.136E-04 0.669E-19 ort(H,U,f) =-0.234E-06 0.396E-04 0.140E-18
DMP: 16 -0.314988531678E+04 -0.19287E-04 -0.12887E-04 3776 0.172E-04 0.394E-04
gam= 0.382 g(H,U,f)= 0.197E-05 0.742E-05 0.413E-19 ort(H,U,f) =-0.172E-06 0.208E-04 0.948E-19
DMP: 17 -0.314988532650E+04 -0.97149E-05 -0.69030E-05 3776 0.939E-05 0.206E-04
gam= 0.382 g(H,U,f)= 0.175E-05 0.419E-05 0.261E-19 ort(H,U,f) =-0.601E-06 0.113E-04 0.626E-19
DMP: 18 -0.314988533162E+04 -0.51219E-05 -0.40189E-05 3776 0.594E-05 0.107E-04
gam= 0.382 g(H,U,f)= 0.303E-05 0.244E-05 0.165E-19 ort(H,U,f) =-0.146E-05 0.641E-05 0.407E-19
DMP: 19 -0.314988533434E+04 -0.27199E-05 -0.29449E-05 3776 0.547E-05 0.495E-05
gam= 0.382 g(H,U,f)= 0.751E-05 0.145E-05 0.968E-20 ort(H,U,f) =-0.369E-05 0.374E-05 0.251E-19
DMP: 20 -0.314988533562E+04 -0.12791E-05 -0.35933E-05 3776 0.897E-05 0.463E-07
gam= 0.382 g(H,U,f)= 0.207E-04 0.885E-06 0.558E-20 ort(H,U,f) =-0.100E-04 0.223E-05 0.149E-19
DMP: 21 -0.314988533572E+04 -0.97119E-07 -0.74645E-05 3776 0.216E-04-0.777E-05
gam= 0.382 g(H,U,f)= 0.616E-04 0.547E-06 0.279E-20 ort(H,U,f) =-0.296E-04 0.136E-05 0.813E-20
DMP: 22 -0.314988533369E+04 0.20280E-05 -0.20519E-04 3776 0.621E-04-0.283E-04
gam= 0.382 g(H,U,f)= 0.169E-03 0.342E-06 0.168E-20 ort(H,U,f) =-0.850E-04 0.838E-06 0.465E-20
DMP: 23 -0.314988532705E+04 0.66351E-05 -0.55036E-04 3776 0.170E-03-0.842E-04
gam= 0.382 g(H,U,f)= 0.396E-03 0.217E-06 0.670E-21 ort(H,U,f) =-0.216E-03 0.525E-06 0.222E-20
DMP: 24 -0.314988531136E+04 0.15692E-04 -0.12540E-03 3776 0.396E-03-0.216E-03
gam= 0.382 g(H,U,f)= 0.708E-03 0.138E-06 0.501E-21 ort(H,U,f) =-0.431E-03 0.331E-06 0.133E-20
DMP: 25 -0.314988528781E+04 0.23556E-04 -0.21719E-03 3776 0.708E-03-0.431E-03
gam= 0.382 g(H,U,f)= 0.934E-03 0.889E-07 0.182E-21 ort(H,U,f) =-0.641E-03 0.210E-06 0.610E-21
DMP: 26 -0.314988526817E+04 0.19638E-04 -0.27573E-03 3776 0.934E-03-0.641E-03
gam= 0.382 g(H,U,f)= 0.977E-03 0.572E-07 0.156E-21 ort(H,U,f) =-0.706E-03 0.134E-06 0.387E-21
DMP: 27 -0.314988526475E+04 0.34203E-05 -0.28302E-03 3776 0.977E-03-0.706E-03
gam= 0.382 g(H,U,f)= 0.109E-02 0.397E-07 0.494E-22 ort(H,U,f) =-0.729E-03 0.859E-07 0.172E-21
DMP: 28 -0.314988526038E+04 0.43657E-05 -0.32329E-03 3776 0.109E-02-0.729E-03
gam= 0.382 g(H,U,f)= 0.154E-02 0.291E-07 0.142E-21 ort(H,U,f) =-0.970E-03 0.509E-07 0.197E-21
DMP: 29 -0.314988522804E+04 0.32340E-04 -0.46602E-03 3776 0.154E-02-0.970E-03
gam= 0.382 g(H,U,f)= 0.218E-02 0.329E-07 0.599E-22 ort(H,U,f) =-0.139E-02 0.295E-07-0.140E-21
DMP: 30 -0.314988518335E+04 0.44692E-04 -0.66018E-03 3776 0.218E-02-0.139E-02
gam= 0.382 g(H,U,f)= 0.327E-02 0.364E-07 0.589E-21 ort(H,U,f) =-0.202E-02 0.386E-08-0.160E-22
DMP: 31 -0.314988510926E+04 0.74096E-04 -0.99727E-03 3776 0.327E-02-0.202E-02
gam= 0.382 g(H,U,f)= 0.512E-02 0.690E-07 0.527E-21 ort(H,U,f) =-0.319E-02-0.130E-07-0.536E-21
DMP: 32 -0.314988497061E+04 0.13864E-03 -0.15628E-02 3776 0.512E-02-0.319E-02
gam= 0.382 g(H,U,f)= 0.649E-02 0.876E-07 0.537E-21 ort(H,U,f) =-0.452E-02-0.499E-07-0.328E-21
DMP: 33 -0.314988484892E+04 0.12170E-03 -0.19050E-02 3776 0.649E-02-0.452E-02
gam= 0.382 g(H,U,f)= 0.553E-02 0.127E-06 0.400E-21 ort(H,U,f) =-0.459E-02-0.674E-07-0.248E-21
DMP: 34 -0.314988488392E+04 -0.35002E-04 -0.15093E-02 3776 0.553E-02-0.459E-02
gam= 0.382 g(H,U,f)= 0.263E-02 0.805E-07 0.294E-21 ort(H,U,f) =-0.258E-02-0.718E-07-0.276E-21
DMP: 35 -0.314988512161E+04 -0.23769E-03 -0.65689E-03 3776 0.263E-02-0.258E-02
gam= 0.382 g(H,U,f)= 0.107E-02 0.322E-07 0.177E-21 ort(H,U,f) =-0.991E-03-0.282E-07-0.129E-21
DMP: 36 -0.314988525181E+04 -0.13021E-03 -0.27839E-03 3776 0.107E-02-0.991E-03

[alexey.tal]

Sorry for the late response.
Did you manage to get this calculation converged?
I ran your system with gamma-only k-points sampling and was able to reach the convergence without any trouble. Were you able to achieve convergence with gamma-only?

[jasius]

No problem, Alexey, thank you for yoru response. I am doing

Regular 4 x 4 x 2 mesh centered at Gamma
0
Gamma
2 2 1

and this is where I am, it fluctuates and simply stopped responding as it ran out of SCF cycles.
Should I do gamma point, how do I restart?

ISTART = 1
ICHARG = 11?

N E dE d eps ncg rms ort
DAV: 1 0.126789607137E+04 0.12679E+04 -0.84759E+02 3776 0.272E+01
DAV: 2 0.125760475122E+04 -0.10291E+02 -0.10288E+02 3776 0.114E+01
DAV: 3 0.125652199919E+04 -0.10828E+01 -0.10824E+01 3776 0.395E+00
DAV: 4 0.125635676925E+04 -0.16523E+00 -0.16517E+00 3776 0.127E+00
DAV: 5 0.125632703175E+04 -0.29738E-01 -0.29730E-01 3776 0.559E-01
gam= 0.000 g(H,U,f)= 0.151E+04 0.261E+03 0.138E+02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA: 6 -0.279691261763E+04 -0.40532E+04 -0.71437E+03 3776 0.179E+04 0.000E+00
gam= 0.382 g(H,U,f)= 0.117E+03 0.331E+02 0.122E-09 ort(H,U,f) =-0.184E+03 0.750E+02-0.393E-09
DMP: 7 -0.312512891369E+04 -0.32822E+03 -0.43224E+02 3776 0.150E+03-0.109E+03
gam= 0.382 g(H,U,f)= 0.256E+03 0.178E+01 0.468E-16 ort(H,U,f) =-0.116E+03 0.102E+02-0.679E-16
DMP: 8 -0.312497981938E+04 0.14909E+00 -0.86976E+02 3776 0.258E+03-0.106E+03
gam= 0.382 g(H,U,f)= 0.253E+02 0.382E+01 0.766E-16 ort(H,U,f) =-0.504E+01 0.845E+01 0.567E-16
DMP: 9 -0.316957435769E+04 -0.44595E+02 -0.12170E+02 3776 0.291E+02 0.341E+01
gam= 0.382 g(H,U,f)= 0.314E+02 0.421E+01 0.228E-15 ort(H,U,f) =-0.263E+02 0.698E+01 0.954E-16
DMP: 10 -0.317186460504E+04 -0.22902E+01 -0.11309E+02 3776 0.357E+02-0.193E+02
gam= 0.382 g(H,U,f)= 0.407E+01 0.112E+01 0.168E-14 ort(H,U,f) = 0.127E+01 0.334E+01 0.694E-14
DMP: 11 -0.317842118614E+04 -0.65566E+01 -0.27805E+01 3776 0.519E+01 0.461E+01
gam= 0.382 g(H,U,f)= 0.392E+01 0.148E+00 0.513E-16 ort(H,U,f) =-0.330E+01 0.757E+00 0.133E-15
DMP: 12 -0.317929583116E+04 -0.87465E+00 -0.12378E+01 3776 0.406E+01-0.254E+01
gam= 0.382 g(H,U,f)= 0.114E+01 0.668E-01 0.507E-16 ort(H,U,f) = 0.364E+00 0.268E+00 0.130E-15
DMP: 13 -0.318004090320E+04 -0.74507E+00 -0.58040E+00 3776 0.121E+01 0.632E+00
gam= 0.382 g(H,U,f)= 0.447E+00 0.664E-01 0.188E-17 ort(H,U,f) =-0.573E+00 0.172E+00 0.507E-17
DMP: 14 -0.318025106377E+04 -0.21016E+00 -0.14426E+00 3776 0.514E+00-0.401E+00
gam= 0.382 g(H,U,f)= 0.186E+00 0.283E-01 0.656E-17 ort(H,U,f) =-0.773E-02 0.852E-01 0.207E-16
DMP: 15 -0.318033872189E+04 -0.87658E-01 -0.97423E-01 3776 0.214E+00 0.774E-01
gam= 0.382 g(H,U,f)= 0.449E-01 0.608E-02 0.759E-18 ort(H,U,f) =-0.248E-01 0.259E-01 0.201E-17
DMP: 16 -0.318038771481E+04 -0.48993E-01 -0.20536E-01 3776 0.509E-01 0.108E-02
gam= 0.382 g(H,U,f)= 0.346E-01 0.202E-02 0.308E-12 ort(H,U,f) =-0.115E-01 0.738E-02 0.115E-11
DMP: 17 -0.318039716596E+04 -0.94511E-02 -0.14005E-01 3776 0.366E-01-0.413E-02
gam= 0.382 g(H,U,f)= 0.723E-02 0.123E-02 0.107E-17 ort(H,U,f) =-0.295E-02 0.390E-02 0.605E-17
DMP: 18 -0.318040432372E+04 -0.71578E-02 -0.35306E-02 3776 0.847E-02 0.943E-03
gam= 0.382 g(H,U,f)= 0.443E-02 0.638E-03 0.569E-21 ort(H,U,f) =-0.332E-02 0.195E-02 0.210E-20
DMP: 19 -0.318040580188E+04 -0.14782E-02 -0.18194E-02 3776 0.507E-02-0.137E-02
gam= 0.382 g(H,U,f)= 0.107E-02 0.228E-03 0.163E-19 ort(H,U,f) =-0.489E-04 0.777E-03 0.940E-19
DMP: 20 -0.318040686368E+04 -0.10618E-02 -0.63188E-03 3776 0.130E-02 0.728E-03
gam= 0.382 g(H,U,f)= 0.565E-03 0.929E-04 0.565E-20 ort(H,U,f) =-0.337E-03 0.289E-03 0.384E-19
DMP: 21 -0.318040717514E+04 -0.31146E-03 -0.25598E-03 3776 0.658E-03-0.475E-04
gam= 0.382 g(H,U,f)= 0.218E-03 0.508E-04 0.204E-21 ort(H,U,f) =-0.210E-04 0.141E-03 0.160E-20
DMP: 22 -0.318040732509E+04 -0.14995E-03 -0.12563E-03 3776 0.268E-03 0.120E-03
gam= 0.382 g(H,U,f)= 0.705E-04 0.280E-04 0.522E-23 ort(H,U,f) =-0.647E-04 0.764E-04 0.493E-22
DMP: 23 -0.318040738685E+04 -0.61765E-04 -0.41203E-04 3776 0.985E-04 0.118E-04
gam= 0.382 g(H,U,f)= 0.344E-04 0.170E-04 0.961E-15 ort(H,U,f) =-0.709E-05 0.421E-04 0.312E-14
DMP: 24 -0.318040741353E+04 -0.26675E-04 -0.25922E-04 3776 0.514E-04 0.350E-04
gam= 0.382 g(H,U,f)= 0.862E-05 0.120E-04 0.168E-15 ort(H,U,f) =-0.257E-06 0.261E-04 0.725E-15
DMP: 25 -0.318040743175E+04 -0.18224E-04 -0.12202E-04 3776 0.206E-04 0.258E-04
gam= 0.382 g(H,U,f)= 0.523E-05 0.972E-05 0.220E-16 ort(H,U,f) =-0.185E-05 0.189E-04 0.141E-15
DMP: 26 -0.318040744102E+04 -0.92681E-05 -0.85842E-05 3776 0.150E-04 0.170E-04
gam= 0.382 g(H,U,f)= 0.177E-05 0.838E-05 0.993E-17 ort(H,U,f) = 0.282E-06 0.153E-04 0.474E-16
DMP: 27 -0.318040744787E+04 -0.68543E-05 -0.64510E-05 3776 0.102E-04 0.156E-04
gam= 0.382 g(H,U,f)= 0.808E-06 0.757E-05 0.815E-17 ort(H,U,f) =-0.637E-07 0.133E-04 0.244E-16
DMP: 28 -0.318040745337E+04 -0.54968E-05 -0.53789E-05 3776 0.838E-05 0.133E-04
gam= 0.382 g(H,U,f)= 0.418E-06 0.706E-05 0.365E-17 ort(H,U,f) = 0.304E-06 0.121E-04 0.114E-16
DMP: 29 -0.318040745844E+04 -0.50711E-05 -0.48873E-05 3776 0.747E-05 0.124E-04
gam= 0.382 g(H,U,f)= 0.227E-06 0.666E-05 0.124E-17 ort(H,U,f) = 0.274E-06 0.113E-04 0.463E-17
DMP: 30 -0.318040746318E+04 -0.47378E-05 -0.45246E-05 3776 0.689E-05 0.116E-04
gam= 0.382 g(H,U,f)= 0.185E-06 0.633E-05 0.652E-18 ort(H,U,f) = 0.245E-06 0.107E-04 0.218E-17
DMP: 31 -0.318040746758E+04 -0.44070E-05 -0.42775E-05 3776 0.652E-05 0.109E-04
gam= 0.382 g(H,U,f)= 0.150E-06 0.605E-05 0.524E-18 ort(H,U,f) = 0.245E-06 0.102E-04 0.135E-17
DMP: 32 -0.318040747176E+04 -0.41732E-05 -0.40697E-05 3776 0.620E-05 0.104E-04
gam= 0.382 g(H,U,f)= 0.134E-06 0.579E-05 0.364E-18 ort(H,U,f) = 0.233E-06 0.971E-05 0.878E-18
DMP: 33 -0.318040747575E+04 -0.39966E-05 -0.38872E-05 3776 0.592E-05 0.994E-05
gam= 0.382 g(H,U,f)= 0.130E-06 0.554E-05 0.218E-18 ort(H,U,f) = 0.225E-06 0.929E-05 0.552E-18
DMP: 34 -0.318040747959E+04 -0.38376E-05 -0.37226E-05 3776 0.567E-05 0.951E-05
gam= 0.382 g(H,U,f)= 0.129E-06 0.531E-05 0.143E-18 ort(H,U,f) = 0.221E-06 0.890E-05 0.355E-18
DMP: 35 -0.318040748327E+04 -0.36807E-05 -0.35705E-05 3776 0.544E-05 0.912E-05
gam= 0.382 g(H,U,f)= 0.129E-06 0.510E-05 0.106E-18 ort(H,U,f) = 0.220E-06 0.853E-05 0.247E-18
DMP: 36 -0.318040748680E+04 -0.35305E-05 -0.34282E-05 3776 0.523E-05 0.875E-05
gam= 0.382 g(H,U,f)= 0.127E-06 0.490E-05 0.789E-19 ort(H,U,f) = 0.218E-06 0.819E-05 0.179E-18
DMP: 37 -0.318040749019E+04 -0.33907E-05 -0.32936E-05 3776 0.502E-05 0.841E-05
gam= 0.382 g(H,U,f)= 0.136E-06 0.470E-05 0.572E-19 ort(H,U,f) = 0.215E-06 0.786E-05 0.130E-18
DMP: 38 -0.318040749345E+04 -0.32597E-05 -0.31703E-05 3776 0.484E-05 0.808E-05
gam= 0.382 g(H,U,f)= 0.142E-06 0.452E-05 0.425E-19 ort(H,U,f) = 0.223E-06 0.756E-05 0.959E-19
DMP: 39 -0.318040749659E+04 -0.31397E-05 -0.30548E-05 3776 0.467E-05 0.778E-05
gam= 0.382 g(H,U,f)= 0.147E-06 0.435E-05 0.325E-19 ort(H,U,f) = 0.231E-06 0.727E-05 0.724E-19
DMP: 40 -0.318040749962E+04 -0.30264E-05 -0.29462E-05 3776 0.450E-05 0.750E-05
gam= 0.382 g(H,U,f)= 0.155E-06 0.419E-05 0.251E-19 ort(H,U,f) = 0.239E-06 0.700E-05 0.557E-19
DMP: 41 -0.318040750254E+04 -0.29196E-05 -0.28449E-05 3776 0.435E-05 0.724E-05
gam= 0.382 g(H,U,f)= 0.164E-06 0.404E-05 0.200E-19 ort(H,U,f) = 0.249E-06 0.674E-05 0.438E-19
DMP: 42 -0.318040750536E+04 -0.28198E-05 -0.27504E-05 3776 0.421E-05 0.699E-05
gam= 0.382 g(H,U,f)= 0.171E-06 0.390E-05 0.161E-19 ort(H,U,f) = 0.259E-06 0.650E-05 0.350E-19
DMP: 43 -0.318040750809E+04 -0.27267E-05 -0.26617E-05 3776 0.407E-05 0.676E-05
gam= 0.382 g(H,U,f)= 0.176E-06 0.377E-05 0.133E-19 ort(H,U,f) = 0.269E-06 0.627E-05 0.285E-19
DMP: 44 -0.318040751073E+04 -0.26392E-05 -0.25776E-05 3776 0.394E-05 0.654E-05
gam= 0.382 g(H,U,f)= 0.179E-06 0.364E-05 0.109E-19 ort(H,U,f) = 0.276E-06 0.606E-05 0.235E-19
DMP: 45 -0.318040751328E+04 -0.25561E-05 -0.24977E-05 3776 0.382E-05 0.634E-05
gam= 0.382 g(H,U,f)= 0.185E-06 0.353E-05 0.970E-20 ort(H,U,f) = 0.280E-06 0.586E-05 0.202E-19
DMP: 46 -0.318040751576E+04 -0.24768E-05 -0.24228E-05 3776 0.371E-05 0.614E-05
gam= 0.382 g(H,U,f)= 0.204E-06 0.341E-05 0.746E-20 ort(H,U,f) = 0.278E-06 0.567E-05 0.165E-19
DMP: 47 -0.318040751816E+04 -0.24013E-05 -0.23566E-05 3776 0.362E-05 0.595E-05
gam= 0.382 g(H,U,f)= 0.319E-06 0.331E-05 0.914E-20 ort(H,U,f) = 0.239E-06 0.549E-05 0.165E-19
DMP: 48 -0.318040752048E+04 -0.23245E-05 -0.23280E-05 3776 0.363E-05 0.573E-05
gam= 0.382 g(H,U,f)= 0.104E-05 0.321E-05 0.233E-20 ort(H,U,f) = 0.719E-08 0.532E-05 0.845E-20
DMP: 49 -0.318040752271E+04 -0.22304E-05 -0.25131E-05 3776 0.425E-05 0.533E-05
gam= 0.382 g(H,U,f)= 0.625E-05 0.312E-05 0.291E-19 ort(H,U,f) =-0.180E-05 0.517E-05 0.218E-19
DMP: 50 -0.318040752464E+04 -0.19280E-05 -0.42622E-05 3776 0.937E-05 0.337E-05
gam= 0.382 g(H,U,f)= 0.380E-04 0.302E-05 0.344E-19 ort(H,U,f) =-0.129E-04 0.501E-05-0.431E-19
DMP: 51 -0.318040752521E+04 -0.56460E-06 -0.15196E-04 3776 0.410E-04-0.785E-05
gam= 0.382 g(H,U,f)= 0.230E-03 0.295E-05 0.669E-18 ort(H,U,f) =-0.832E-04 0.487E-05-0.698E-19
DMP: 52 -0.318040751713E+04 0.80783E-05 -0.81253E-04 3776 0.233E-03-0.783E-04
gam= 0.382 g(H,U,f)= 0.126E-02 0.288E-05 0.364E-17 ort(H,U,f) =-0.473E-03 0.475E-05-0.152E-17
DMP: 53 -0.318040746420E+04 0.52931E-04 -0.43368E-03 3776 0.126E-02-0.468E-03
gam= 0.382 g(H,U,f)= 0.629E-02 0.274E-05 0.290E-16 ort(H,U,f) =-0.249E-02 0.455E-05-0.869E-17
DMP: 54 -0.318040718435E+04 0.27985E-03 -0.21391E-02 3776 0.630E-02-0.248E-02
gam= 0.382 g(H,U,f)= 0.267E-01 0.309E-05 0.227E-15 ort(H,U,f) =-0.114E-01 0.451E-05-0.710E-16
DMP: 55 -0.318040598149E+04 0.12029E-02 -0.89386E-02 3776 0.267E-01-0.114E-01
final diagonalization

[alexey.tal]

I would suggest that you first try this convergence procedure on a gamma-only calculation, i.e.:

• PBE calculation
• PBE0 calculation with ISTART=1, ICHARG=0

You have a large cell so a gamma-only calculation should be reasonably converged and it is much faster if you use vasp_gam. That way you could work out the best way to set up your calculation before running it with a denser k-point grid.

[jasius]

Alexey, so run from the start, not restart the current PBE0 partially converged solution?

ALso, did you mean gamma point

PBE calculation
PBE0 calculation with ISTART=1, ICHARG=*1*?

Last question - if and when I converge gamma point, can that be read in with ISTART=1, ICHARG=1 to do 2x2x1 k point mesh?

thank you

[alexey.tal]

Yes, I would suggest running this gamma-only calculation from scratch. I meant the default value of ICHARG for ISTART=1 in PBE0, i.e., ICHARG=0. If you have a WAVECAR from a preceding PBE calculation, you can recalculated the charge density using the orbitals.

Last question - if and when I converge gamma point, can that be read in with ISTART=1, ICHARG=1 to do 2x2x1 k point mesh?

You cannot restart from WAVECAR if you change the k-point grid and/or switch to vasp_std, but you can restart from CHGCAR.

[jasius]

HI Alexey, I can't believe how much faster vasp_gam and 1x1x1 kpoint is than vasp_std and 2x2x1. It converges within 12 hours with gam whereas standard took me 2 weeks.
One question - what do I do if it almost converges? I have it set at 55 cycles, can I continue SCF from the point it finished?

DMP: 52 -0.317822136268E+04 -0.30916E-06 -0.24352E-05 944 0.856E-05-0.647E-05
gam= 0.382 g(H,U,f)= 0.740E-05 0.692E-07 0.000E+00 ort(H,U,f) =-0.584E-05 0.115E-06 0.000E+00
DMP: 53 -0.317822136275E+04 -0.67099E-07 -0.21122E-05 944 0.747E-05-0.573E-05
gam= 0.382 g(H,U,f)= 0.495E-05 0.672E-07 0.000E+00 ort(H,U,f) =-0.403E-05 0.111E-06 0.000E+00
DMP: 54 -0.317822136302E+04 -0.27588E-06 -0.14075E-05 944 0.502E-05-0.392E-05
gam= 0.382 g(H,U,f)= 0.383E-05 0.652E-07 0.000E+00 ort(H,U,f) =-0.313E-05 0.108E-06 0.000E+00
DMP: 55 -0.317822136312E+04 -0.96072E-07 -0.10971E-05 944 0.390E-05-0.302E-05
final diagonalization
1 F= -.31782214E+04 E0= -.31782214E+04 d E =-.888352E-11 mag= 4.0000
writing wavefunctions

[alexey.tal]

Yes, it is much faster and requires a lot less memory. Since the wavefunctions are written at the end you can restart this calculation form the WAVECAR with ISTART=1.

[jasius]

HI Alexey, why do I get when restarting with ISMEAR=-5 this error?

VERY BAD NEWS! internal error in subroutine IBZKPT:
Tetrahedron method fails for NKPT<4. NKPT = 1

[alexey.tal]

Hi jasius,
This happens because you need at least 4 k-point to build a tetrahedron. In the case where only a single k-point is included in BZ the tetrahedron method can't be used.

[jasius]

Alexey, then I am back to square one here... I calculated and finally converged single kpoint PBE0, I needs DOS, with Gaussian smearing. Should I now use converged charges to read it and try converging with 2x2x1 kpoints?

[alexey.tal]

Glad to hear that you were able to converge the gamma-point calculation.

I calculated and finally converged single kpoint PBE0, I needs DOS, with Gaussian smearing.

The DOS with Gaussian smearing you should already have from this calculation. But you can restart this calculation with ALGO=None and recalculate the DOS with another smearing method starting from the converged orbitals (WAVECAR).

Should I now use converged charges to read it and try converging with 2x2x1 kpoints?

You can't use the WAVECAR from a gamma-only calculation to restart the calculation with a different number of k-points, so you should start the calculation from the PBE step.

[jasius]

Sorry, Alexey for going in circles. My goal was to finish with ALGO=None and ISMEAR=-5 but turns out I can't use this method with single gamma point... Not sure what to do, perhaps Gaussian smear will still provide enough details on DOS, no need for ISMEAR=-5?

But you can restart this calculation with ALGO=None and recalculate the DOS with another smearing method starting from the converged orbitals (WAVECAR).