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3 THE INSTALLATION OF VASP 18
| |
| VASP found 21 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
-----------------------------------------------------------------------------
file io ok, starting setup
WARNING: wrap around errors must be expected
prediction of wavefunctions initialized
entering main loop
N E dE d eps ncg rms rms(c)
CG : 1 -0.88871893E+04 -0.88872E+04 -0.15902E+04 96 0.914E+02
CG : 2 -0.90140943E+04 -0.12691E+03 -0.93377E+02 126 0.142E+02
CG : 3 -0.90288324E+04 -0.14738E+02 -0.49449E+01 112 0.293E+01 0.175E+01
CG : 4 -0.90228639E+04 0.59686E+01 -0.28031E+01 100 0.264E+01 0.373E+00
CG : 5 -0.90228253E+04 0.38602E-01 -0.64323E-01 100 0.337E+00 0.141E+00
CG : 6 -0.90227973E+04 0.28000E-01 -0.90047E-02 99 0.131E+00 0.643E-01
CG : 7 -0.90227865E+04 0.10730E-01 -0.31225E-02 98 0.677E-01 0.180E-01
CG : 8 -0.90227861E+04 0.43257E-03 -0.13932E-03 98 0.169E-01 0.800E-02
CG : 9 -0.90227859E+04 0.23479E-03 -0.47878E-04 62 0.814E-02 0.362E-02
CG : 10 -0.90227858E+04 0.41776E-04 -0.10154E-04 51 0.514E-02
1 T= 2080. E= -.90209042E+04 F= -.90227859E+04 E0= -.90220337E+04
EK= 0.18817E+01 SP= 0.00E+00 SK= 0.57E-05
bond charge predicted
N E dE d eps ncg rms rms(c)
CG : 1 -0.90226970E+04 -0.90227E+04 -0.32511E+00 96 0.935E+00
CG : 2 -0.90226997E+04 -0.27335E-02 -0.26667E-02 109 0.957E-01
CG : 3 -0.90226998E+04 -0.23857E-04 -0.23704E-04 57 0.741E-02 0.455E-01
CG : 4 -0.90226994E+04 0.34907E-03 -0.15696E-03 97 0.150E-01 0.121E-01
CG : 5 -0.90226992E+04 0.22898E-03 -0.54745E-04 75 0.915E-02 0.327E-02
CG : 6 -0.90226992E+04 0.13733E-04 -0.50646E-05 49 0.395E-02
2 T= 1984. E= -.90209039E+04 F= -.90226992E+04 E0= -.90219455E+04
EK= 0.17948E+01 SP= 0.42E-03 SK= 0.37E-04
The full output can be found in the file OSZICAR.ref 4.4.3.
If the output is correct, you might move to
bench.Hg.tar
(this is a small benchmark indicating the performance of the
machine).
gunzip <bench.Hg.tar.gz | tar -xvf -
directory_where_VASP_resides/vasp # this command will take 4-60 minutes
grep LOOP+ OUTCAR
The benchmark requires 50 MBytes, and takes between 4-60 minutes. It is best if the machine is idle, but generally results are
also useful if this is not the case. Mind that the last Typical values for LOOP+ are shown indicated in Section 3.8. The output
produced by this run can be found in the OSZICAR.ref file (version VASP.4.4.3) in the tar file.
3.3 Compiling and maintaining VASP
There are two directories in which VASP resides.
vasp.4.lib
holds files which change rarely, but might require considerable
changes for supporting new machines.
vasp.4.x
contains the VASP code, and changes with every update.
There are also several utility and maintenance programs that can be found in the
vasp.4.x
directory for instance the
> makeparam
utility. These files are not automatically created and must be compiled by hand, for instance typing
> make makeparam
in the
vasp.4.X
directory.