I've been running VASP on huygens for some time now, without to much problems, but when I wanted to do a partial charge density calculation I got this error:
Code: Select all
"diolib.f", line 177: 1525-183 The maximum record length of 9223372036854775806 for the unit 70 is out of the range of the scalar variable specified with the RECL= specifier in the INQUIRE statement.  A larger type kind should be used.  The program will stop.
everything in the calculation works fine, the WAVECAR is read correctly, KPOINTS are choosen,
Code: Select all
Start basisrun: Monday 17 December 2007, at 17:16:35
Einde basisrun: Monday 17 December 2007, at 17:16:35
Start STMrun: Monday 17 December 2007, at 17:16:35
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.31 08Feb07 complex
POSCAR found : 3 types and 100 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
the WAVECAR file was read sucessfully
Calculating partial charge density.
Open file 1 INCAR for input.
NDMOD = -3
Energy range vs. Fermi energy from INCAR: 1.500 0.000
Efermi = -0.236
No KPOINTS given: use all of them.
*****************************************************
* Parameters from pardens
*****************************************************
NBMOD is set to -3
Selected energy range (EINT) -0.2362 1.2638
Selected all k-points to calculate charge density.
but the moment of the actual calculation(when kpoint1:.... should appear) the job dies...
It seems to be a problem with the CHG file(I copied that from a static calculation) and something about an integer...but I thought it was defined as beeing 10byte(the number you see is only 8byte)???
What is the problem and how could this be solved?
thx
Danny
<span class='smallblacktext'>[ Edited ]</span>
