ABACUS v3.6.1 Atomic-orbital Based Ab-initio Computation at UStc Website: http://abacus.ustc.edu.cn/ Documentation: https://abacus.deepmodeling.com/ Repository: https://github.com/abacusmodeling/abacus-develop https://github.com/deepmodeling/abacus-develop Commit: bec5e6468 (Wed Apr 24 12:32:28 2024 +0800) Thu Apr 25 14:50:17 2024 MAKE THE DIR : OUT.ABACUS/ RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Gold 6130 CPU @ 2.10GHz %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Warning: the number of valence electrons in pseudopotential > 9 for Co: [Ar] 3d7 4s2 Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient. If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% UNIFORM GRID DIM : 30 * 30 * 50 UNIFORM GRID DIM(BIG) : 6 * 6 * 10 DONE(0.0397002 SEC) : SETUP UNITCELL DONE(0.0736887 SEC) : SYMMETRY DONE(0.186272 SEC) : INIT K-POINTS --------------------------------------------------------- Self-consistent calculations for electrons --------------------------------------------------------- SPIN KPOINTS PROCESSORS NBASE 2 152 1 88 --------------------------------------------------------- Use Systematically Improvable Atomic bases --------------------------------------------------------- ELEMENT ORBITALS NBASE NATOM XC Co 6s3p3d2f-7au 44 2 --------------------------------------------------------- Initial plane wave basis and FFT box --------------------------------------------------------- DONE(0.221693 SEC) : INIT PLANEWAVE ------------------------------------------- SELF-CONSISTENT : ------------------------------------------- START CHARGE : atomic DONE(0.737948 SEC) : INIT SCF ITER TMAG AMAG ETOT(eV) EDIFF(eV) DRHO TIME(s) GE1 4.41e+00 4.59e+00 -7.373979e+03 0.000000e+00 1.655e-01 5.097e+00 [mpiexec@Eisbrecher] Sending Ctrl-C to processes as requested [mpiexec@Eisbrecher] Press Ctrl-C again to force abort =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 3932092 RUNNING AT Eisbrecher = KILLED BY SIGNAL: 2 (Interrupt) ===================================================================================