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[交流] 表面计算问题请教已有2人参与

建立TiN（001）表面模型，计算Cu原子在TiN表面最低能量位置时出现这种情况
请问是什么意思呢？是哪里有问题呢？我现在计算到46步了，已经算了一整天了，请问这个多长时间能计算完啊？
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8  4 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8  4 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8  4 **
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8  4 **
RMM:  43 -0.628380619461E+03 0.13810E+01 -0.52696E+02  6958 0.417E+01 0.129E+00
RMM:  44 -0.630902022040E+03 -0.25214E+01 -0.57288E+02  6950 0.426E+01 0.169E+00

Message from syslogd@llf at Jun  1 14:56:39 ...
kernel:[73461.261149] Process vasp (pid: 2320, ti=edc92000 task=f02c25e0 task.ti=edc92000)

Message from syslogd@llf at Jun  1 14:56:39 ...
kernel:[74099.720906] Process vasp (pid: 2320, ti=edc92000 task=f02c25e0 task.ti=edc92000)

Message from syslogd@llf at Jun  1 14:56:39 ...
kernel:[74099.756946] Process sh (pid: 7487, ti=f0664000 task=f025bf20 task.ti=f0664000)

Message from syslogd@llf at Jun  1 14:56:39 ...
kernel:[74099.756976] Stack:

Message from syslogd@llf at Jun  1 14:56:39 ...
kernel:[74099.757268] Call Trace:

Message from syslogd@llf at Jun  1 14:56:39 ...
kernel:[74099.758227] Code: 90 55 89 e5 0f 1f 44 00 00 0f 20 d8 8d 76 00 5d c3 55 89 e5 0f 1f 44 00 00 8d b6 00 00 00 00 5d c3 55 89 e5 0f 1f 44 00 00 fb 90 <8d> 74 26 00 5d c3 55 89 e5 53 0f 1f 44 00 00 8b 00 89 d3 e8 ce

WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 54
RMM:  45 -0.628556241563E+03 0.23458E+01 -0.58009E+02  6928 0.425E+01 0.156E+00
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6  3 54
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8  4 55
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8  4 63
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8  4 64
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8  4 6

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