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1. Information: wavefunction orthogonal band 40 0.3870
curvature: -3.02 expect dE=-0.232E+04 dE for cont linesearch -0.626E+03
ZBRENT: increasing intervall
opt : 2.5999 next Energy= -579.983658 (dE=-0.575E+03)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.186726004611E+02 0.18267E+03 -0.96591E+03 44464 0.839E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 48.89017 new 2230.59805
0.154E+04
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 29944
"STDOUT_1500-01" 1420L, 99954C
Solutions: http://blog.tianya.cn/blogger/post_read.asp?BlogID=3802303&PostID=41746812
it seems that the first ionic relaxation steps lead to an unreasonable geometry and hence electron density. Please check your XDATCAR file and decrease POTIM in INCAR if this is the case. It may also help to switch to a different ionic relaxation algorithm (IBRION)
2. Problem : When running the Hg benchmark (bench.Hg.tar.gz), the OUTCAR file has numerous lines saying:
"WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9"
Solution:
This issue is addressed in the VASP support forum (http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?3.214)
Short summary is given here. Possible reasons (this may, once again, be connected to failures calling LAPACK routines):
1) The diagonalization algorithm is not stable for your system
-> Change ALGO = Normal or ALGO = Fast in your INCAR file
2) Your geometry is not reasonable. Maybe your initial structure or the algorithm handling ion relaxation is giving a bad structure
-> Switch to a different ion relaxation scheme (IBRION line in your INCAR)
-> Reduce the step size of the first step by reducing the POTIM value in your INCAR
3) Problem with your LAPACK installation
-> Use the LAPACK routines that came with the VASP library tar-file (vasp.4.lib)
4) If the error does not go away even if you already did the thing described in part 1 (ALGO change), then there may be a problem with LAPACK.
-> Disable the calls to ZHEGV subroutine. This can be done by commenting the line
# define USE_ZHEEVX
in subroutines davidson.F, subrot.F and wavpre_noio.F.
-> Recompile VASP after you changed the subroutines
3. LAPACK: Routine ZPOTRF failed!
As I suppose the TACC people have installed vasp properly, the reason for the ZPOTRF error must be related to your input, please check ALL distances (also those of the atoms with the neighbors in the periodically repeated cell!) once more
4. ERROR: while reading WAVECAR, plane wave coefficients changed
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
reading WAVECAR
ERROR: while reading WAVECAR, plane wave coefficients changed 1133
1687
Solution:
You have to continue with the converged CHGCAR, because most probably, you will increase/change the k-mesh to get a denser k-grid to calculate the DOS accurately. Then, WAVECAR will not be read correctly because the wavefunction-coefficients are stored k-point wise
concerning the READ error of CHGCAR: please check whether the FFT meshes have changed.
please make sure that
1) the CHGCAR really is in the working directory at runtime
2) the fft meshes of CHGCAR are compatible
The main points is in this sentence "plane wave coefficients changed ", I think the ISMEAR you used in scf and noscf process is different, therefore, the plane wave coefficients changed in these two process is not identical. You can find the values of NGXF, NGYF and NGZF in the CHGCAR or OUTCAR of the scf, and then add these three parameters in the INCAR of the nonscf. OK, the problem is resolved.
Good Luck!
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