Proper workflow for an HSE06 calculation including SOC

[hatedark1]

Dear fellows,

I would like to know the proper workflow for an HSE06 calculation including SOC. I thought of three possible ways:

1) Perform a GGA calculation without SOC (vasp_std). Use the WAVECAR file from the GGA calculation without SOC to perform an HSE06 calculation without SOC (vasp_std). Use the WAVECAR file from the HSE06 calculation without SOC to perform an HSE06 calculation with SOC (vasp_ncl);

2) Perform a GGA calculation without SOC (vasp_std). Use the WAVECAR file from the GGA calculation without SOC to perform an HSE06 calculation with SOC (vasp_ncl);

3) Perform a GGA calculation with SOC (vasp_ncl). Use the WAVECAR file from the GGA calculation with SOC to perform an HSE06 calculation with SOC (vasp_ncl).

Are they all correct? Which one is more appropriate?

Best regards,
Lira.

[merzuk.kaltak]

Dear Lira,

in principle all three workflows are correct and if properly converged to the same magnetic orientation would give you the same result.
Workflow 2 might be the fastest one, followed by 3.
Workflow 1 would be good choice if you have convergence issues with the other workflows.

[hatedark1]

Dear Merzuk,

Thank you for the reply. I will try the different approaches and see which one runs best for my materials and machines.

Best Regards,
Lira.

[hatedark1]

Sorry for the late reply, but I could finally test the 3 different approaches. Unfortunately, I had issues with them all and would like some help.

When using approach 1, I get an error in step 2 (using the WAVECAR file from the GGA calculation without SOC to perform an HSE06 calculation without SOC) that says "internal error in: rot.F at line: 803 EDWAV: internal error, the gradient is not orthogonal 1 5 -2.436e-4 If you are not a developer, you should not encounter this problem. Please submit a bug report."

When using approach 2, I get an error in step 2 (using the WAVECAR file from the GGA calculation without SOC to perform an HSE06 calculation with SOC) that says "ERROR: while reading WAVECAR, plane wave coefficients changed 10850 7205"

When using approach 3, I get an error in step 2 (using the WAVECAR file from the GGA calculation with SOC to perform an HSE06 calculation with SOC). The calculation exceeds the 7-day time limit on my HPC facility.

All of the input and output files are attached to this message. I would greatly appreciate help.

Best regards,
Lira.

[merzuk.kaltak]

The reason all workflows fail is the presence of KPOINTS_OPT in step 1. In this case vasp performed a DFT calculation on high-symmetry k-points first and interpolates the wavefunction along the path defined in KPOINTS_OPT.
The resulting WAVECAR, thus, does not contain the wavefunction coefficients at the high symmetry k-points; instead it stores components of the k-point path defined in KPOINTS_OPT. Reading in these coefficients in a subsequent step is usually doomed to fail. I recommend to remove KPOINTS_OPT and try workflow 1 (or 2).

For testing I reduced the k-point sampling to 4x4x1 and removed KPOINTS_OPT.
Using following INCAR

Code: Select all

LREAL = Auto
ENCUT = 500
ISMEAR = 0
SIGMA = 0.026
EDIFF = 1e-6
NELM = 300
ALGO = Damped
TIME = 0.4
LSORBIT = .TRUE.

and running with vasp_ncl results in an electronic convergence loop like the following:

Code: Select all

       N       E                     dE             d eps       ncg     rms          ort
DAV:   1     0.744315203778E+03    0.74432E+03   -0.52620E+04  2688   0.117E+03 
DAV:   2    -0.640063170918E+02   -0.80832E+03   -0.75080E+03  2688   0.327E+02 
DAV:   3    -0.177159197031E+03   -0.11315E+03   -0.10780E+03  2688   0.115E+02 
DAV:   4    -0.194058949283E+03   -0.16900E+02   -0.16423E+02  2688   0.454E+01 
DAV:   5    -0.197163195044E+03   -0.31042E+01   -0.30239E+01  2688   0.173E+01 
 gam= 0.000 g(H,U,f)=  0.149E+03 0.704E+02 0.130E+02 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA:   6    -0.137979230143E+03    0.59184E+02   -0.93035E+02  2688   0.233E+03 0.000E+00
 gam= 0.382 g(H,U,f)=  0.764E+01 0.418E+01 0.333E-23 ort(H,U,f) =-0.101E+02 0.172E+02 0.437E-22
DMP:   7    -0.184750284188E+03   -0.46771E+02   -0.58138E+01  2688   0.118E+02 0.710E+01
 gam= 0.382 g(H,U,f)=  0.296E+02 0.462E+01 0.106E-23 ort(H,U,f) =-0.151E+02-0.869E+01-0.702E-24
DMP:   8    -0.183058384394E+03    0.16919E+01   -0.10076E+02  2688   0.343E+02-0.238E+02
 gam= 0.382 g(H,U,f)=  0.583E+01 0.493E+00 0.727E-19 ort(H,U,f) = 0.751E+01 0.480E+00 0.800E-18
DMP:   9    -0.189647248827E+03   -0.65889E+01   -0.37487E+01  2688   0.632E+01 0.799E+01
 gam= 0.382 g(H,U,f)=  0.214E+01 0.822E+00 0.144E-20 ort(H,U,f) =-0.279E+01-0.295E+00-0.717E-21
DMP:  10    -0.190895274627E+03   -0.12480E+01   -0.71438E+00  2688   0.297E+01-0.309E+01
 gam= 0.382 g(H,U,f)=  0.122E+01 0.374E+00 0.137E-25 ort(H,U,f) =-0.139E-01 0.527E+00 0.228E-25
DMP:  11    -0.191353728827E+03   -0.45845E+00   -0.71802E+00  2688   0.160E+01 0.513E+00
 gam= 0.382 g(H,U,f)=  0.170E+00 0.110E+00 0.249E-17 ort(H,U,f) =-0.330E-02-0.268E-01 0.371E-17
DMP:  12    -0.191708358741E+03   -0.35463E+00   -0.10738E+00  2688   0.280E+00-0.301E-01                    

 gam= 0.382 g(H,U,f)=  0.158E+00 0.109E+00 0.465E-12 ort(H,U,f) =-0.576E-01 0.376E-01-0.486E-12
DMP:  13    -0.191758308067E+03   -0.49949E-01   -0.10376E+00  2688   0.267E+00-0.200E-01                    

 gam= 0.382 g(H,U,f)=  0.335E-01 0.832E-02 0.250E-20 ort(H,U,f) = 0.198E-01 0.226E-01-0.165E-20
DMP:  14    -0.191818627317E+03   -0.60319E-01   -0.23217E-01  2688   0.419E-01 0.423E-01
 gam= 0.382 g(H,U,f)=  0.219E-01 0.170E-01 0.540E-15 ort(H,U,f) =-0.531E-02-0.328E-02 0.268E-15
DMP:  15    -0.191828489194E+03   -0.98619E-02   -0.14254E-01  2688   0.389E-01-0.859E-02
 gam= 0.382 g(H,U,f)=  0.617E-02 0.427E-02 0.602E-13 ort(H,U,f) = 0.404E-02 0.918E-02 0.179E-12
DMP:  16    -0.191838263248E+03   -0.97741E-02   -0.61980E-02  2688   0.104E-01 0.132E-01
 gam= 0.382 g(H,U,f)=  0.275E-02 0.236E-02 0.746E-31 ort(H,U,f) =-0.772E-03 0.187E-02-0.814E-30
DMP:  17    -0.191841585877E+03   -0.33226E-02   -0.22082E-02  2688   0.510E-02 0.109E-02
 gam= 0.382 g(H,U,f)=  0.122E-02 0.146E-02 0.142E-22 ort(H,U,f) = 0.699E-03 0.227E-02-0.136E-22
DMP:  18    -0.191843283170E+03   -0.16973E-02   -0.15278E-02  2688   0.268E-02 0.297E-02
 gam= 0.382 g(H,U,f)=  0.273E-03 0.509E-03 0.480E-20 ort(H,U,f) = 0.931E-04 0.116E-02-0.202E-20
DMP:  19    -0.191844294676E+03   -0.10115E-02   -0.50394E-03  2688   0.782E-03 0.125E-02
 gam= 0.382 g(H,U,f)=  0.240E-03 0.391E-03 0.971E-17 ort(H,U,f) = 0.542E-04 0.659E-03 0.736E-17
DMP:  20    -0.191844688644E+03   -0.39397E-03   -0.36144E-03  2688   0.631E-03 0.713E-03
 gam= 0.382 g(H,U,f)=  0.534E-04 0.172E-03 0.160E-15 ort(H,U,f) = 0.893E-04 0.439E-03 0.565E-15
DMP:  21    -0.191844975671E+03   -0.28703E-03   -0.17103E-03  2688   0.226E-03 0.529E-03
 gam= 0.382 g(H,U,f)=  0.348E-04 0.112E-03 0.246E-15 ort(H,U,f) = 0.178E-04 0.239E-03 0.318E-15
DMP:  22    -0.191845112718E+03   -0.13705E-03   -0.97778E-04  2688   0.147E-03 0.256E-03
...

Afterwards, switching to the HSE functional by adding

Code: Select all

LHFCALC = T
HFSCREEN = 0.2

and reading in the WAVECAR from previous step results in following, reasonably good convergence loop:

Code: Select all

       N       E                     dE             d eps       ncg     rms          ort
 gam= 0.000 g(H,U,f)=  0.118E+01 0.133E+00 0.759E-13 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00
SDA:   1    -0.228373291979E+03   -0.22837E+03   -0.52625E+00  2688   0.132E+01 0.000E+00
 gam= 0.382 g(H,U,f)=  0.248E+00 0.872E-01 0.447E-15 ort(H,U,f) = 0.508E+00 0.998E-01 0.394E-15                                                                                                                                                                                                                                DMP:   2    -0.228758005907E+03   -0.38471E+00   -0.22702E+00  2688   0.335E+00 0.608E+00                                                                                                                                        

 gam= 0.382 g(H,U,f)=  0.502E-01 0.498E-01 0.423E-18 ort(H,U,f) = 0.496E-01 0.880E-01 0.639E-18
DMP:   3    -0.228898981127E+03   -0.14098E+00   -0.61040E-01  2688   0.100E+00 0.138E+00
 gam= 0.382 g(H,U,f)=  0.375E-01 0.218E-01 0.297E-26 ort(H,U,f) =-0.111E-02 0.524E-01 0.656E-26
DMP:   4    -0.228939690054E+03   -0.40709E-01   -0.31567E-01  2688   0.593E-01 0.513E-01
 gam= 0.382 g(H,U,f)=  0.169E-01 0.786E-02 0.118E-17 ort(H,U,f) = 0.140E-01 0.239E-01-0.106E-17
DMP:   5    -0.228962974234E+03   -0.23284E-01   -0.15678E-01  2688   0.247E-01 0.378E-01
 gam= 0.382 g(H,U,f)=  0.503E-02 0.279E-02 0.476E-13 ort(H,U,f) = 0.605E-02 0.953E-02 0.159E-12
DMP:   6    -0.228973884131E+03   -0.10910E-01   -0.55075E-02  2688   0.782E-02 0.156E-01
 gam= 0.382 g(H,U,f)=  0.211E-02 0.114E-02 0.161E-14 ort(H,U,f) = 0.696E-03 0.390E-02 0.555E-14
DMP:   7    -0.228977535707E+03   -0.36516E-02   -0.20038E-02  2688   0.325E-02 0.460E-02
 gam= 0.382 g(H,U,f)=  0.998E-03 0.526E-03 0.469E-15 ort(H,U,f) = 0.316E-03 0.173E-02 0.163E-14
DMP:   8    -0.228978943247E+03   -0.14075E-02   -0.92135E-03  2688   0.152E-02 0.204E-02
 gam= 0.382 g(H,U,f)=  0.281E-03 0.232E-03 0.502E-15 ort(H,U,f) = 0.214E-03 0.772E-03 0.191E-14
DMP:   9    -0.228979605712E+03   -0.66246E-03   -0.35583E-03  2688   0.513E-03 0.986E-03
 gam= 0.382 g(H,U,f)=  0.907E-04 0.964E-04 0.129E-14 ort(H,U,f) = 0.230E-04 0.328E-03 0.569E-14
DMP:  10    -0.228979856871E+03   -0.25116E-03   -0.12850E-03  2688   0.187E-03 0.351E-03
 gam= 0.382 g(H,U,f)=  0.484E-04 0.404E-04 0.290E-18 ort(H,U,f) = 0.762E-05 0.137E-03 0.568E-18
DMP:  11    -0.228979950078E+03   -0.93206E-04   -0.57620E-04  2688   0.888E-04 0.145E-03
...