i have done the optimization of the TiO2 structure and plotted the DOS and now when i try to create the PARCHG file, in the OUTCAR the E-frmi value is not the same as that of the OUTCAR obtained during optimization step.
There is a huge difference and the charge density viewing also shows broken or irregular charges on the atoms.
the log output file is as follows:
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
running on 4 nodes
distr: one band on 1 nodes, 4 groups
vasp.4.6.34 5Dec07 complex
POSCAR found : 2 types and 78 ions
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection operators |
| So try LREAL= Auto in the INCAR file. |
| Mind: If you want to do an extremely accurate calculations keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
nup: number of bands has changed, file: 256 present: 252
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
charge-density read from file: TiO2zigzag
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
Calculating partial charge density.
Open file 1 INCAR for input.
NDMOD = -3
Energy range vs. Fermi energy from INCAR: -0.300 1.000
Efermi = 23.158
No KPOINTS given: use all of them.
*****************************************************
* Parameters from pardens
*****************************************************
NBMOD is set to -3
Selected energy range (EINT) 22.8582 24.1582
Selected all k-points to calculate charge density.
k-point no. 1; bands inside the range 0
k-point no. 2; bands inside the range 77
2 6 9 10 14 20 21 22 27 35
38 42 46 49 50 55 58 66 67 68
69 71 72 75 77 80 81 83 92 95
100 101 102 103 105 108 113 116 119 120
121 125 126 127 128 140 148 153 156 163
165 167 170 171 175 176 178 181 183 184
192 194 201 204 210 211 212 224 225 226
228 232 236 237 242 243 248
Finished calculating partial charge density.
VASP will stop now.
*as you can see the e-fermi in the last few lines is set to 23 which is not the case for other optimization (SC calculation)*
The supplied INCAR for PARCHG creation was:
ISTART = 1
ISMEAR = 0
SIGMA = 0.1
IBRION = 2
ICHARG = 11
NSW = 0
PREC = Medium
EDIFF = 1E-5
GGA = 91
LPARD = T
NBMOD = -3
EINT = -0.3 1.0
ENCUT = 400 eV
_______________________________________________
Now while setting the NBAND value (obtained from SC calculations) in the above said INCAR, i am not able to use the CHG CHGCAR and WAVECAR files multiple times. Then the error is the following
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
libibverbs: Warning: fork()-safety requested but init failed
running on 12 nodes
distr: one band on 1 nodes, 12 groups
vasp.4.6.34 5Dec07 complex
POSCAR found : 2 types and 48 ions
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection operators |
| So try LREAL= Auto in the INCAR file. |
| Mind: If you want to do an extremely accurate calculations keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
nup: number of bands has changed, file: 160 present: 168
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
RD_RHO_PAW: ion 1 data corrupt
WARNING: PAW occupancies are missing on CHGCAR
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
ERROR: charge density could not be read from file CHGCAR for ICHARG>10
please help me.....
