Dear Siesta users, I compiled successfully the 'trunk' version and wanted to do a test with van de Waals potential in Directory: Pseudo/atom/Tutorial/PS_Generation/Ar. I was able to generate the pseudopotential of Ar but got problems in doing the transferability test. There is no warning/error during the transferability test. But after the test is finished I got into the test directory and do "grep '&d' OUT" to show the excitation energies, I only got the following without the pseudopotential test part:
ATM3.3 1-DEC-09 Ar Test -- GS 3s2 3p6 &v&d ATM3.3 1-DEC-09 Ar Test -- 3s2 3p5 3d1 &v&d ATM3.3 1-DEC-09 Ar Test -- 3s2 3p5 &v&d ATM3.3 1-DEC-09 Ar Test -- 3s2 3p4 3d2 &v&d &d total energy differences in series &d 1 2 3 4 &d 1 0.0000 &d 2 1.0380 0.0000 &d 3 1.1913 0.1533 0.0000 &d 4 2.3384 1.3005 1.1472 0.0000 *----- End of series ----* spdfg &d&v ATM3.3 1-DEC-09 Ar Test -- GS 3s2 3p6 &v&d Then I checked the 'OUT' file and at the end of it, there is an error message as follows: warning *** charge density rescaled in velect iteration number 4 scaling factor = 1.064 warning *** charge density partially rescaled in velect iteration number 6 scaling factor = 1.181 error in difnrl - cannot find the classical turning point for orbital 1 stop parameter =651 Could you please tell me what is the problem here? I didn't change anything with the input files in the Ar directory. Thank you very much. Best regards, Dangxin Wu
