I don't think there is a compilation problem in lapw2.
Check the output1 file. The semicore states should have "similar"
eigenvalues, thus we check now if you have an eigenvalue at one k-point
eg. at -6 Ry, but on all others at -4 Ry. This would indicate a ghoststate.
Compare runs with your old version and the new one to find where the
problem is.
On 07/09/2013 08:38 AM, Krisna Swaroop Sharma wrote:
Dear Prof. Blaha $ Other Experts
We are trying to install WIEN2k13.1 rather than upgrading
earlier version WIEN2k10.1, but we are facing some problems. Need your
help and guidance to do it successfully. The details of hardware and
software are as follows:
1) We are using INTEL dual core system with 2Gb RAM and 250 Gb hard disk
2) Plateform is Ubantu 12
3) We are using gfortran compiler and GotoBlas library installed on the
system and hence give 'V' option in compilation
4) While compiling we use gfortran and gcc options in compilation
During compilation it does not give any errors but warnings are obtained
regarding the mismatch and delete feature.
We tried to check the WIEN2k13.1 installed by us for TiC and observed
that Tic.struct is successfully generated, initilization is also done
without any errors but when we run scf cycle for energy convergence
.0001 and charge convergence .001, in first cycle itself it passed
through lapw0, lapw1 but in lapw2 it gives error like: "Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?"
The messages obtained in lapw2 is attached herewith for your kind perusal.
Kindly help us to resolve the problem and install wien2k13.1 successfully.
with kind regards
Yours sincerely
K.S. Sharma
The IIS University
Jaipur, India
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WWW:
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