Dear SIESTA users I am doing a calculation with some molecules placed over graphene sheet. I found that the scf is not converging at all even after five or six CG steps. A sample of scf is given below. Here up to 11 iterations are shown. but the story is same even after that. I would be really grateful if some one can spare some time and shed some light in to this issue.
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -1484041.3001 323468.9866 323468.9533483.7002******** siesta: 2 -4269216.4275 2339279.7675 2339279.7521499.9097******** siesta: 3 -1218921.2418 436449.4822 436449.4779467.9616******** siesta: 4 -1591777.0917 479742.7270 479742.6666469.4749******** siesta: 5 -814372.3572 214456.3727 214456.3336298.4592******** siesta: 6 -1074693.0674 222125.2067 222125.1280493.1228******** siesta: 7 -1210979.5459 346402.2390 346402.2031208.2094******** siesta: 8 -1621249.9038 483248.5189 483248.4334486.7609******** siesta: 9 -1679533.4728 523962.8797 523962.8627477.6011******** siesta: 10 -1647136.6830 525024.2553 525024.2538299.8749******** siesta: 11 -1308959.4770 296038.3526 296038.3248469.9853******** With regards Vasudeavn M V JNCASR Banaglore
