[molpro-user] Unclear problem in EOM-CCSD calculations: "small eigenvalue of S-eff matrix ... This can lead to convergence problems!"

[王黎明]

Dear All,

We are running a RHF-RCCSD(T)-F12/VTZ-F12 calculation, and encountered this error message:

 Starting RCCSD calculation

 ITER.      SQ.NORM     CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.48586598    -1.94738739  -568.66850555    -1.94738739    -0.05158152  0.90D-02  0.77D-02  0  0 15789.93
   2      1.52375255    -1.99120249  -568.71232066    -0.04381510    -0.00471398  0.51D-03  0.14D-02  1  1 24735.21
   3      1.53935545    -1.99841511  -568.71953327    -0.00721262    -0.00080403  0.40D-03  0.13D-03  2  2 33089.79
   4      1.55018266    -2.00441084  -568.72552901    -0.00599574    -0.00011340  0.60D-04  0.21D-04  3  3 39718.42
   5      1.55393732    -2.00489055  -568.72600871    -0.00047970    -0.00002855  0.24D-04  0.29D-05  4  4 47949.58
   6      1.55584548    -2.00507521  -568.72619337    -0.00018466    -0.00000727  0.50D-05  0.11D-05  5  5 55775.90

 ERROR WRITING        32768 WORDS AT OFFSET    5004788232. TO FILE14  IMPLEMENTATION=df   FILE HANDLE=  1033  IERR=      -65600

I am wondering whether this is due to a disk failure or out-of-space.
We have two SSDs (450 GB each). I ckecked the disk space, there was still lots left. Calculation with similar size runs quite well on another node with identical setup.

Thanks in advance!

Liming Wang



--
Liming Wang, Ph D
School of Chemistry & Chemical Engineering
South China University of Technology
381, Wushan Rd.
Guangzhou, China 510640
E-Mail: wanglm at scut.edu.cn
ResearchGate: https://www.researchgate.net/profile/Liming_Wang6

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