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haily

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虫号: 865233
注册: 2009-10-08
专业: 理论和计算化学

[求助] wien2k 错误

哪位高手能帮忙指点一下，下面的错误到底是程序编译的问题还是体系问题？
多谢了！
补充：体系的GGA自洽循环计算已经收敛，但是GGA+U计算跑几圈就出现这样的错误！
remotecp: Undefined variable.
forrtl: severe (24): end-of-file during read, unit 1001, file /home/yhxu/work/SrCu3Fe4O12/orb1-3/G/031
Image             PC             Routine          Line       Source
lapw2c          0000000000530F0D  Unknown             Unknown  Unknown
lapw2c          000000000052FA15  Unknown             Unknown  Unknown
lapw2c          00000000004D4730  Unknown             Unknown  Unknown
lapw2c          000000000048DCCA  Unknown             Unknown  Unknown
lapw2c          000000000048D4C0  Unknown             Unknown  Unknown
lapw2c          00000000004AE80C  Unknown             Unknown  Unknown
lapw2c          000000000046E994  outp_                   180  outp.f
lapw2c          000000000045D5AB  l2main_                1973  l2main_tmp_.F
lapw2c          0000000000469A7C  MAIN__                   564  lapw2_tmp_.F
lapw2c          0000000000403C6C  Unknown             Unknown  Unknown
libc.so.6       0000003B3C21D994  Unknown             Unknown  Unknown
lapw2c          0000000000403B79  Unknown             Unknown  Unknown

> stop error

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