Dear all: I'm working on a perovskite system to practice doing PDOS and band structure calculations. In the past, I've been able to calculate PDOS for 2D systems with success. But in this case I have not being able to calculate correctly the PDOS. After doing a scf calculation and then the projwfc.x calculation, I obtain the following for the PDOS output file (only the first lines copied): # E (eV) dos(E) pdos(E) ******* 0.473E+01 0.447E+01 ******* 0.373E+01 0.352E+01 ******* 0.290E+01 0.274E+01 ******* 0.224E+01 0.212E+01 ******* 0.171E+01 0.162E+01 ... As you can see, the problem is that the first column is not shown. I have experimented with different variations of the input file. This is what I've tried:
1. I have tried a scf calculation and then the projwfc calculation 2. I've tried scf, nscf and then the projwfc one. 3. I've tried relaxing the structure (originally obtained from the COD database http://www.crystallography.net/cod/ and working with the relaxed structure. 4. I've tried using the original structure as obtained from the COD database. 5. I've tried different values of ecut and the k-point grid. 6. I've tried changing the DeltaE parameter because I thought it was a matter of the number if significant figures allowed in that column. The Fermi Energy that I obtain in the scf calculation is always around -183 eV If anyone could give some insight on what could be done to correct this error, I would appreciate it immensely. Here is the scf file of my most recent try: -------------------------------------------------- &CONTROL calculation='scf', outdir='./tmp', prefix='CsGeI3-v7', pseudo_dir='./', verbosity='high', nstep = 2800, / &SYSTEM ibrav=4, celldm(1)=15.7947296813d0, celldm(3)=1.2693882698d0, nat=15, ntyp=3, ecutwfc=30, occupations='smearing', smearing='mv', degauss=0.005d0, / &ELECTRONS diagonalization='david', mixing_mode = 'local-TF', mixing_beta = 0.1, conv_thr = 1.0d-5, electron_maxstep= 2000, / ATOMIC_SPECIES Cs 132.905000d0 Cs.pbe-spnl-kjpaw_psl.1.0.0.UPF Ge 72.640000d0 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF I 126.904000d0 I.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS {crystal} I 0.5027350000d0 0.4972750000d0 0.0042000000d0 I 0.5027250000d0 0.0054600000d0 0.0042000000d0 I 0.9945400000d0 0.4972650000d0 0.0042000000d0 I 0.1694016700d0 0.8306083300d0 0.3375333300d0 I 0.1693916700d0 0.3387933300d0 0.3375333300d0 I 0.6612066700d0 0.8305983300d0 0.3375333300d0 I 0.8360683300d0 0.1639416700d0 0.6708666700d0 I 0.8360583300d0 0.6721266700d0 0.6708666700d0 I 0.3278733300d0 0.1639316700d0 0.6708666700d0 Cs 0.0000000000d0 0.0000000000d0 0.0100010000d0 Cs 0.6666666700d0 0.3333333300d0 0.3433343300d0 Cs 0.3333333300d0 0.6666666700d0 0.6766676700d0 Ge 0.0000000000d0 0.0000000000d0 0.5394317000d0 Ge 0.6666666700d0 0.3333333300d0 0.8727650300d0 Ge 0.3333333300d0 0.6666666700d0 0.2060983700d0 K_POINTS {automatic} 4 4 4 0 0 0 --------------------------------------------------------- And here is the PDOS input file: -------------------------------------------------------- &PROJWFC outdir='./tmp', prefix='CsGeI3-v7', Emin = -198, Emax = -168, degauss = 0.01, DeltaE=0.01, filpdos = 'CsGeI3-v7.pdos', / ----------------------------------------- As I mentioned before, the Fermi E is around -183, and I chose the Emin and Emax around that value, as I have seen in different tutorials. I have also tried Delta E= 0.1 to try and reduce the number of significant figures shown in the output file but with no success. Thanks again in advance for your attentions and sorry for the inconveniences. Dr. Juan Manuel Ramirez de Arellano Profesor de Cátedra, Departamento de Ciencias, Tecnologico de Monterrey, Calle del Puente 222, 14380, Tlalpan, Mexico Email: [email protected]
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