Bug report: problems with constrained magnetic moment: VASP 6.3.2, OpenACC, R2SCAN
Posted: Wed Sep 07, 2022 12:50 pm
Hi,
I am trying to constrain the direction of the magnetic moments of some specific sites of some 2D materials. I'm using the R2SCAN mgga functional and OpenACC. My INCAR looks like:
But, the first step of OSZICAR looks like:
This clearly means that the initial magnetic moments supplied through MAGMOM has not been applied to the sites. This calculation goes on without proper initialization, and as a result, the convergence becomes extremely bad, and in the end a random spin state (never the desired state) is found.
I have also noticed that this problem occurs randomly, changing some random value of MAGMOM sometime results in a proper initial moment configuration visible in OSZICAR, and the calculation converges to the desired state. However, more often than not, I'd say 80% of times, this problem occurs.
I have tried with different combinations of the following toolchain. None of them seems to be solving the issue.
VASP 6.3.2
VASP 6.3.1
VASP 6.2.1
nvhpc stack 22.5 (CUDA 11.7, compute 8.0)
nvhpc stack 22.7 (CUDA 11.7, compute 8.0)
fftw 3.3.10
Wannier90 3.1.0
hdf5 1.12.2
hdf5 1.12.1
I am running the calculations on a single node of a NVIDIA DGX Server Version 5.0.5, containing 256 AMD EPYC 7742 64-Core Processors and 8 A100-SXM4-40GB GPUs. The inputs and outputs of two examples are attached.
Thanks,
Arnab
I am trying to constrain the direction of the magnetic moments of some specific sites of some 2D materials. I'm using the R2SCAN mgga functional and OpenACC. My INCAR looks like:
Code: Select all
ALGO = All
EDIFF = 1e-06
ENCUT = 520
IBRION = -1
ICHARG = 0
ISMEAR = 0
ISPIN = 2
ISYM = -1
I_CONSTRAINED_M = 1
KPAR = 2
LAECHG = False
LAMBDA = 50
LASPH = True
LCHARG = False
LMAXMIX = 4
LMIXTAU = True
LORBIT = 11
LORBMOM = True
LREAL = False
LSORBIT = T
LVHAR = False
LVTOT = False
LWAVE = True
MAGMOM = 0 0 0.004 0 0 0.004 0 0 0.004 0 0 0.004 0 0 -0.001 0 0 -0.001 0 0 -0.001 0 0 -0.001 0 0 -0.053 0 0 -0.053 0 0 -0.053 0 0 -0.053 0 0 -0.036 0 0 -0.036 0 0 -0.036 0 0 -0.036 0 0 -0.065 0 0 -0.065 0 0 -0.065 0 0 -0.065 0 0 -0.015 0 0 -0.015 0 0 -0.015 0 0 -0.015 0 0 0.023 0 0 0.023 0 0 0.023 0 0 0.023 0 0 -0.013 0 0 -0.013 0 0 -0.013 0 0 -0.013 0 0 1.545 1.545 0 0 0 0 -1.545 -1.545 0 0
METAGGA = R2SCAN
M_CONSTR = 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 -1 -1 0 0
NCORE = 1
NELM = 400
NELMIN = 6
NSIM = 4
NSW = 0
PREC = Accurate
RWIGS = 0.73 1.39 0.66 1.7 1.53
SIGMA = 0.01
Code: Select all
N E dE d eps ncg rms ort
E_p = 0.52673E-03 lambda = 0.500E+02
<lVp>= 0.10535E-02
DBL = -0.52673E-03
ion MW_int M_int
1 0.000 0.000 -0.001 0.000 0.000 -0.001
2 0.000 -0.000 0.000 0.001 -0.001 0.001
3 -0.001 0.000 0.000 -0.002 -0.000 0.001
4 0.000 0.000 -0.000 0.000 0.001 -0.000
5 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
6 0.001 0.000 0.000 0.002 0.001 0.000
7 -0.000 0.001 -0.000 -0.001 0.001 -0.001
8 -0.000 0.000 -0.000 -0.000 0.001 -0.000
9 0.000 0.000 -0.000 0.002 0.001 0.000
10 -0.001 -0.000 0.000 -0.002 -0.000 0.000
11 -0.000 -0.000 -0.000 -0.001 -0.001 -0.000
12 -0.000 0.001 0.000 -0.000 0.002 0.000
13 -0.001 -0.001 0.001 -0.003 -0.004 0.003
14 0.002 -0.001 -0.001 0.003 -0.004 -0.004
15 0.001 -0.001 -0.000 0.004 -0.003 0.000
16 0.001 -0.001 -0.000 0.003 -0.002 -0.003
17 -0.000 0.000 0.000 -0.000 0.001 0.001
18 0.000 0.000 -0.000 0.001 0.000 -0.000
19 0.001 -0.000 -0.000 0.002 -0.000 -0.001
20 -0.000 0.000 0.000 -0.000 0.000 0.000
21 -0.001 -0.001 -0.000 0.001 -0.002 -0.002
22 0.000 0.000 -0.002 -0.001 0.002 -0.001
23 0.000 -0.001 -0.001 0.001 0.001 -0.002
24 -0.000 0.003 -0.000 -0.003 0.007 -0.003
25 0.000 -0.004 -0.002 -0.000 -0.009 -0.000
26 -0.003 -0.002 0.001 -0.005 -0.005 -0.000
27 -0.002 -0.003 0.001 -0.007 -0.008 -0.001
28 0.000 0.000 -0.001 0.001 0.002 -0.004
29 -0.002 0.001 -0.001 -0.004 0.003 -0.001
30 -0.002 0.001 0.001 -0.007 0.001 0.000
31 -0.001 -0.001 -0.002 -0.001 -0.004 -0.002
32 -0.001 -0.003 -0.001 0.000 -0.011 -0.002
33 -0.000 0.001 -0.002 0.003 0.003 -0.004
34 0.002 -0.000 -0.001 0.002 0.001 -0.005
35 0.000 -0.000 0.000 -0.000 -0.001 -0.000
36 0.003 0.003 -0.001 0.006 0.010 -0.000
DAV: 1 -0.298811971227E+06 -0.29881E+06 -0.56470E+06 13104 0.271E+04
I have also noticed that this problem occurs randomly, changing some random value of MAGMOM sometime results in a proper initial moment configuration visible in OSZICAR, and the calculation converges to the desired state. However, more often than not, I'd say 80% of times, this problem occurs.
I have tried with different combinations of the following toolchain. None of them seems to be solving the issue.
VASP 6.3.2
VASP 6.3.1
VASP 6.2.1
nvhpc stack 22.5 (CUDA 11.7, compute 8.0)
nvhpc stack 22.7 (CUDA 11.7, compute 8.0)
fftw 3.3.10
Wannier90 3.1.0
hdf5 1.12.2
hdf5 1.12.1
I am running the calculations on a single node of a NVIDIA DGX Server Version 5.0.5, containing 256 AMD EPYC 7742 64-Core Processors and 8 A100-SXM4-40GB GPUs. The inputs and outputs of two examples are attached.
Thanks,
Arnab