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´íÎóÐÅÏ¢ÈçÏ£¬ÇëÓоÑéÕßÖ¸µã ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 1.49590 WARNING! Expected number of nodes: 0= 2- 1- 1, number of nodes found: 1. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) WARNING! Expected number of nodes: 0= 3- 2- 1, number of nodes found: 1. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from run_pseudo : error # 1 Errors in PS-KS equation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ÊäÈëÎļþ &input iswitch=3, rlderiv=1.5, eminld=-8.0, emaxld=5.0, deld=0.01d0, nld=3, rel=1, zed=22.0, config="[Ar] 3d2 4s2 4p-1" dft='PBE', / &inputp lloc=1, pseudotype=2, file_pseudopw='Ti-pbe-semi.UPF', zval=12.0, tm = .true. / 5 3S 1 0 2.00 0.00 2.00 2.00 3P 2 1 6.00 0.00 2.20 2.20 3D 3 2 2.00 0.00 2.20 2.20 4S 1 0 2.00 0.00 2.40 2.40 4P 2 1 0.00 -0.10 2.40 2.40 |
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