| 查看: 3214 | 回复: 18 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[求助]
求助，高斯总出现问题，头要炸了！ 已有2人参与
|
||
|
这是我的全部金币了。。求帮忙。。 错误： 1.The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. Restarting incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(RB3LYP) = -2536.58688553 A.U. after 129 cycles Convg = 0.2669D-05 -V/T = 2.0161 Convergence failure -- run terminated. Error termination via Lnk1e in /home/g09/g09/l502.exe at Sun May 14 13:08:34 2017. Job cpu time: 3 days 8 hours 33 minutes 42.5 seconds. File lengths (MBytes): RWF= 726 Int= 0 D2E= 0 Chk= 22 Scr= 另外大神们说的SCF=QC在哪里设置？是在服务器里面设置吗？ 2.The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations EnCoef did 14 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 9 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 15 forward-backward iterations EnCoef did 8 forward-backward iterations EnCoef did 6 forward-backward iterations Restarting incremental Fock formation. Restarting incremental Fock formation. Density matrix is not changing but DIIS error= 2.25D-06 CofLast= 1.61D-02. Density matrix is not changing but DIIS error= 2.25D-06 CofLast=-1.11D-02. Restarting incremental Fock formation. Density matrix is not changing but DIIS error= 2.17D-06 CofLast= 8.56D-03. Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 2.66D-03. Density matrix is not changing but DIIS error= 2.18D-06 CofLast= 1.27D-03. Restarting incremental Fock formation. Density matrix is not changing but DIIS error= 2.35D-06 CofLast=-3.69D-03. 这个DIIS error怎么解决，求助各位大神！  |
回复此楼» 猜你喜欢
今年面上没有消息，想来是没了，散个金攒攒人品，为明年祈福
已经有698人回复
-
合肥工业大学854仪器技术综合专业课考研
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有232人回复
-
27年电化学博士毕业，想找海外QS前50的高校读博后求推荐
已经有3人回复
-
27年电池/材料类博士申请
已经有2人回复
-
澳大利亚南昆士兰大学量子点课题组招收博士生
已经有0人回复
-
2027年博士申请或转博科研助理 求推荐
已经有1人回复
-
氯化钠与有机磺酸分离
已经有1人回复
-
瑞典-博后-固态电池-粘结剂-锂离子电池方向
已经有53人回复
-
香港中文大学（深圳）2026年招聘公告
已经有0人回复
8楼2017-05-15 19:17:29
2楼2017-05-15 16:08:28
3楼2017-05-15 16:36:04
4楼2017-05-15 17:45:15
