ABINIT Discussion Forums

Hi all, I simulated the copper-nickel alloy using PAW plus GGA under ABINIT 6.10.3. However, the calculated result always were twice the expected values and appeared the following WARNING information. print_ij: WARNING - The matrix seems to have high value(s) ! ( 2 components have a value greater th...

Hi all, I simulated the copper-nickel alloy using PAW plus GGA under ABINIT 6.10.3. However, the calculated result always were twice the expected values and appeared the following WARNING information. print_ij: WARNING - The matrix seems to have high value(s) ! ( 2 components have a value greater th...

Hi all, I didn't find a stable point of cuni alloy using paw(or norm-conserving) and GGA when calculating the total energy of the system, whose running resulting is 6.900 -173.770869710 7.000 -174.317447810 7.100 -174.830447470 7.200 -175.313110540 The input script is below. Where is the problem? Wh...

maxim wrote:You probably have a problem with your psps.
Try to download them from here http://www.wfu.edu/~natalie/papers/pwpa ... index.html,
Here you can see test results, see e. g. http://www.wfu.edu/~natalie/papers/pwpa ... A_plot.png

Redards

Thank you very much.

Hi everyone, I used the following script to test ecut of cuni alloy. However, there were some WARNING information existed in the output file. WARNING - These should obey zval-nelect_occ=charge to better than 0.10E-10 Action : check input file for occ,wtk, and charge. Note that wtk is NOT automatical...

Thank Professor J. Zwanziger very much.
I will have a test as you said.

jzwanzig wrote:
Post by jzwanzig » Mon Apr 16, 2012 11:24 pm

Hi all, I encountered some troubles when I calculated a system of Cu-Ni alloy using the following script. I tried a simple test for the total energy of Cu3Ni alloy under the different lattice constants. Its running result had not appeared 10 total energies corresponding to a lattice constant, and th...