[SOLVED] Error on running tutorial tw90_4 with_abinit6.12.3

[thanusit]

Dear all

I tried to run through the tutorial on Abinit+wannier90 interface, tw90_4.in, with abinit-6.12.3.(I am about to switch from abinit-6.6.2). I encountered the following warning and error and the run was terminated.

--------------------------------
mkdenpos : WARNING -
Density went too small (lower than xc_denpos) at 88 points
and was set to xc_denpos= 1.00E-14. Lowest was -0.15+296.
Likely due to too low boxcut or too low ecut for pseudopotential core charge.
scfcv : after setvtr, energies%e_hartree= 0.000000000000000E+000
vtorho : nnsclo_now=200, note that nnsclo,dbl_nnsclo,istep= 0 0 1
fxphas : BUG -
fxphas : BUG -
The eigenvector number 1 has zero norm.
The eigenvector number 1 has zero norm.
Action : contact ABINIT group.
Action : contact ABINIT group.

.Delivered 9 WARNINGs and 5 COMMENTs to log file.

leave_new : decision taken to exit ...
---------------------------------------

The above error seemed to occur during the non-self consistent calculation in dataset2. However, the run can be completed if the input variable "symmorphi 0" is commented out. Anyway, I checked the reference output file tw90_4.out provided within the package, and found that the run of tw90_4.in was completed with the "symmorphi 0" imposed. May I note that the reference output file was generated with Abinit-6.11.2 (MPI version, prepared for a x86_64_linux_gnu4.4 computer). So I feel there may be something not right with my Abinit. Could this be related to the compilation?

My system is Abinit-6.12.3 (MPI version, x86_64_linux_intel12.0, on centOS5.0(Rocks clusters 5.4). The full log file is attached.

All comments and suggestions will be greatly appreciated.

Kind regards,
Thanusit

[thanusit]

Dear All

The above errors and some other odd behaviours don't occur at all after I compiled Abinit with gnu4.4. Well, I have learnt the lesson.

kind regards,
Thanusit

[jbeuken]

Hi Thanusit,

for info, the use of version intel 12.1.4 under CentOS 6.2 works with abinit....

regards

jmb