关注：

1) COHP各量的物理意义：pCOHP,IpCOHP等

2）LOBSTER输出文件解读

If everything went smoothly, LOBSTER provides you with the following files:
• lobsterout: This is the general output file, and it duplicates all the information which has also been written to your terminal. It is a good idea to keep this file as a receipt, for looking up spilling values, and so on.
• DOSCAR.lobster: This file contains the orbital-projected electronic DOS and their sum. The format is similar to VASP’s DOSCAR file but the energy has been shifted such that the Fermi level lies at zero eV.

• COHPCAR.lobster: File that contains the pCOHPs as requested in the lobsterin file. It resembles the format of TB-LMTO-ASA’s COPL file, which is organized as follows:
o Starting in line 3, the labels for the interactions are presented, followed by the actual data.
o Column 1: energy axis, shifted such that the Fermi level lies at zero eV.
o Column 2: pCOHP averaged over all atom pairs specified
o Column 3: integrated pCOHP (IpCOHP) averaged over all atom pairs
o Column 4: pCOHP of the 1st interaction
o Column 5: integrated pCOHP of the 1st interaction
o and so on...

• COOPCAR.lobster: same as above, just for pCOOP and its integral (IpCOOP).
• ICOHPLIST.lobster: gives you a list of the particular IpCOHP values, integrated up to the Fermi level, for each atom–atom interaction you specified.

• ICOOPLIST.lobster: same as above, just for IpCOOP.

ESCALE ; COHP file generated by LOBSTER. Energy is shifted such that the Fermi level lies at 0 eV.
        2          1        802  -4.93409e+01   2.07466e+01   5.69662e+00
Average
No.1:H9->Sc16(2.37576)
  -55.03750      0.00000      0.00000      0.00000      0.00000
  -54.95000      0.00000      0.00000      0.00000      0.00000
  -54.86250      0.00000      0.00000      0.00000      0.00000
  -54.77500      0.00000      0.00000      0.00000      0.00000

......

-1.66250     -0.05309     -0.97744     -0.05309     -0.97744
   -1.57500     -0.10253     -0.98365     -0.10253     -0.98365
   -1.48750     -0.07104     -0.99092     -0.07104     -0.99092
   -1.40000     -0.05805     -0.99743     -0.05805     -0.99743
   -1.31250     -0.04489     -1.00158     -0.04489     -1.00158
   -1.22500     -0.04101     -1.00533     -0.04101     -1.00533
   -1.13750     -0.03827     -1.00880     -0.03827     -1.00880
   -1.05000     -0.03580     -1.01204     -0.03580     -1.01204
   -0.96250     -0.03219     -1.01517     -0.03219     -1.01517
   -0.87500     -0.03046     -1.01792     -0.03046     -1.01792
   -0.78750     -0.02813     -1.02047     -0.02813     -1.02047
   -0.70000     -0.02624     -1.02285     -0.02624     -1.02285
   -0.61250     -0.02377     -1.02505     -0.02377     -1.02505
   -0.52500     -0.02201     -1.02704     -0.02201     -1.02704
   -0.43750     -0.02059     -1.02892     -0.02059     -1.02892
   -0.35000     -0.01878     -1.03064     -0.01878     -1.03064
   -0.26250     -0.01729     -1.03221     -0.01729     -1.03221
   -0.17500     -0.01677     -1.03367     -0.01677     -1.03367
   -0.08750     -0.01535     -1.03509     -0.01535     -1.03509
     0.00000     -0.01411     -1.03638     -0.01411     -1.03638
    0.08750      0.00062     -1.03709      0.00062     -1.03709
    0.17500      0.00830     -1.03670      0.00830     -1.03670
    0.26250      0.01628     -1.03544      0.01628     -1.03544
    0.35000      0.01604     -1.03410      0.01604     -1.03410
    0.43750      0.01682     -1.03261      0.01682     -1.03261
    0.52500      0.01680     -1.03118      0.01680     -1.03118
    0.61250      0.02341     -1.02949      0.02341     -1.02949
    0.70000      0.04986     -1.02600      0.04986     -1.02600
    0.78750      0.06730     -1.02024      0.06730     -1.02024

    0.87500      0.06454     -1.01458      0.06454     -1.01458

........

ESCALE ; COHP file generated by LOBSTER. Energy is shifted such that the Fermi level lies at 0 eV.
        2          1        802  -4.93409e+01   2.07466e+01   5.69662e+00
Average
No.1:H6->Sc16(2.05746)
  -55.03750      0.00000      0.00000      0.00000      0.00000
  -54.95000      0.00000      0.00000      0.00000      0.00000
  -54.86250      0.00000      0.00000      0.00000      0.00000

  -54.77500      0.00000      0.00000      0.00000      0.00000

.....

-1.75000     -0.02995     -1.07716     -0.02995     -1.07716
   -1.66250     -0.03244     -1.07988     -0.03244     -1.07988
   -1.57500     -0.04986     -1.08311     -0.04986     -1.08311
   -1.48750     -0.03790     -1.08682     -0.03790     -1.08682
   -1.40000     -0.03195     -1.09002     -0.03195     -1.09002
   -1.31250     -0.02605     -1.09244     -0.02605     -1.09244
   -1.22500     -0.02320     -1.09457     -0.02320     -1.09457
   -1.13750     -0.02142     -1.09652     -0.02142     -1.09652
   -1.05000     -0.01992     -1.09833     -0.01992     -1.09833
   -0.96250     -0.01747     -1.10009     -0.01747     -1.10009
   -0.87500     -0.01818     -1.10163     -0.01818     -1.10163
   -0.78750     -0.01461     -1.10299     -0.01461     -1.10299
   -0.70000     -0.01366     -1.10424     -0.01366     -1.10424
   -0.61250     -0.01300     -1.10539     -0.01300     -1.10539
   -0.52500     -0.01140     -1.10648     -0.01140     -1.10648
   -0.43750     -0.00893     -1.10735     -0.00893     -1.10735
   -0.35000     -0.00728     -1.10806     -0.00728     -1.10806
   -0.26250     -0.00640     -1.10865     -0.00640     -1.10865
   -0.17500     -0.00649     -1.10922     -0.00649     -1.10922
   -0.08750     -0.00519     -1.10974     -0.00519     -1.10974
    0.00000     -0.00113     -1.11006     -0.00113     -1.11006
    0.08750     -0.00466     -1.11034     -0.00466     -1.11034
    0.17500     -0.00148     -1.11055     -0.00148     -1.11055
    0.26250      0.00556     -1.11044      0.00556     -1.11044
    0.35000      0.00929     -1.10973      0.00929     -1.10973
    0.43750      0.01131     -1.10899      0.01131     -1.10899
    0.52500      0.02296     -1.10748      0.02296     -1.10748
    0.61250      0.02786     -1.10527      0.02786     -1.10527
    0.70000      0.03214     -1.10213      0.03214     -1.10213

    0.78750      0.06536     -1.09761      0.06536     -1.09761

........