According to the electronic band structure calculations, the electronic and magnetic properties of ZGNR depend to situation of substituted Fe atoms and depending on what location were choose to replace the iron atoms, magnetic metal or magnetic semiconductors will be achieved. The maximum magnetic moment is found about 5 B for Fe doping when substituted to Hydrogen atoms in F site. Also if Fe atoms substituted to Hydrogen atoms instead of carbon atoms, the structure would be more energy desirable and when the structure doped by two Fe atoms in both ferro and anti ferromagnetic phases, close doping is more stable than far doping. According to our investigations and obtained values for the formation and binding energy, the best situation for the substitution Fe atoms by carbon atoms found at the edge of ZGNR and with the carbon atoms which are bonded to the hydrogen atoms. You can also look through the aflow documentation to see how it attempts to correct for common errors.In this paper, the stability, electronic and magnetic properties of rapheme nanoribbons with zigzag edge shape (ZGNR) doped by Fe atoms, using density functional theory (DFT) have been investigated. It also attempts to handle common VASP errors automatically. By searching for the specific error message in the code, you can see what custodian does to try to avoid it.Īnother option would be to run your calculations with aflow, a program from the Curtarolo group (see third link below).
#Gaussian 09w volume tight code#
If you just want to know how it attempts to fix a specific error, take a look at the VASP error handler module code (see second link below).
If you implement it in your workflow, it will handle many common VASP errors automatically. If you change ALGO = Fast to ALGO = Normal, the RMM is not used, which may solve the problem.Īlso, a good resource for solving common errors in VASP is to look at the custodian package (see first link below). This is possibly a sign that the RMM-DIIS algorithm is failing in your electronic minimization.
LCHARG = F ! No writting in CHG and CHGCAR files use FALSE (default) for reciprocal space. ISIF = 3 ! 2 and 4 ionic, 7 volume and 3 both. !IBRION=3(damped MD).-1 use RMM-DIIS algorithm for ions. IBRION = 2 ! 0 for MD,1 org best(DISS),2(CG) for diff rlx problems. !try a set of different SMASS until convergence is fastest. !Increase POTIM by 20% until relaxation runs diverge practicle setting SMASS=0.5-1 small POTIM=0.05-0.1 ENCUT=max(ENMAX*(1+30%)).ĮDIFF = 1.0E-5 ! Enegy difference covergence limit for electronic =1.E-5ĮDIFFG = -1.0E-2 ! Enegy difference covergence limit for ionic =-1E-3 Use suitable one.ĮNCUT = 520 eV ! Kinetic cutoff of plane wave. PREC = Accurate ! low, medium, normal are other options. SIGMA = 0.05 ! Broadening in eV of smearing method.dft=0.1 Regression (GPR), which defines prior distributions on. WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 99 WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1 I noticed the error message show something periodically. ********************Error message or Warning message *********************** The present DFT findings can be used to check whether its calculations are qualitatively agreed to the DFTB (Density Functional based Tight Binding) so that one can access the latter method directly while predicting reliable crystal structures and rotational dynamics of these SMGs under crystalline condition. Any suggestion will be highly appreciated. My simulation died and received many following failure or Warning message.