关注：

1）自洽过程的物理含义

2）影响自洽能量计算的因素(单点能计算)

压力设置不当，会影响自洽计算能量：

P=2500

cat  pv_et.txt
3955.95    35.48    49.400694   OUTCAR_08-01
3957.99    35.40    49.306736   OUTCAR_09-01
3965.42    35.56    49.500568   OUTCAR_07-01
3970.65    35.32    49.246780   OUTCAR_10-01
3981.08    35.63    49.563804   OUTCAR_06-01
3993.88    35.69    49.575847   OUTCAR_05-01
3999.83    35.23    49.273628   OUTCAR_11-01
4000.1    35.95    49.312728   OUTCAR_00-01
4006.35    35.75    49.555028   OUTCAR_04-01
4009.21    35.91    49.363272   OUTCAR_01-01
4010.2    35.81    49.498684   OUTCAR_03-01
4013.1    35.86    49.430866   OUTCAR_02-01

P=4000

$ cat  pv_et.txt
3955.95    35.48    82.621552   OUTCAR_08-01
3957.99    35.40    82.452554   OUTCAR_09-01
3965.42    35.56    82.791785   OUTCAR_07-01
3970.65    35.32    82.312864   OUTCAR_10-01
3981.08    35.63    82.920708   OUTCAR_06-01
3993.88    35.69    82.993779   OUTCAR_05-01
3999.83    35.23    82.255274   OUTCAR_11-01
4000.1    35.95    82.966315   OUTCAR_00-01
4006.35    35.75    83.029341   OUTCAR_04-01
4009.21    35.91    82.978954   OUTCAR_01-01
4010.2    35.81    83.024741   OUTCAR_03-01
4013.1    35.86    83.004043   OUTCAR_02-01

../../vtstscripts-894/nebmake.pl cont_3000-02 CONTCAR_3000-04 10  产生的坐标并没有起始的，00 不是起始的【是起始的，坐标完全一样，只是晶格常数有可以忽略的变动；优化焓与自洽计算焓值相差原因，可能是INCAR中压力固定设置为2500引起】

cat  00/POSCAR  POSCAR-step00
H    Sc
  1.00000000000000    
  3.4136775146997800   0.0000000000000000   0.0000000000000000
  0.0000000000000000   3.4137066049077700  -0.0000000000062397
  0.0000000000000000  -0.0000000000062271   3.4136078619163599
H    Sc
4  4  
Direct
 0.0000000000000000  0.7500214879652489  0.2500000000000000  
 0.0000000000000000  0.2499785120347511  0.7500000000000000  
 0.5000000000000000  0.2500214879652489  0.2500000000000000  
 0.5000000000000000  0.7499785120347511  0.7500000000000000  
 0.5000000000000000  0.7500178884675748  0.2500000000000000  
 0.5000000000000000  0.2499821115324323  0.7500000000000000  
 0.0000000000000000  0.2500178884675677  0.2500000000000000  
 0.0000000000000000  0.7499821115324252  0.7500000000000000  

cat  cont_3000-02
sch-300G-2f-58_63-opt250G-cmcm          
  1.00000000000000    
    3.4136775146997769    0.0000000000000000    0.0000000000000000
    0.0000000000000000    3.4137066049077665   -0.0000000000062397
    0.0000000000000000   -0.0000000000062271    3.4136078619163572
  H    Sc
    4     4
Direct
 0.0000000000000000  0.7500214879652489  0.2500000000000000
 0.0000000000000000  0.2499785120347511  0.7500000000000000
 0.5000000000000000  0.2500214879652489  0.2500000000000000
 0.5000000000000000  0.7499785120347511  0.7500000000000000
 0.5000000000000000  0.7500178884675748  0.2500000000000000
 0.5000000000000000  0.2499821115324323  0.7500000000000000
 0.0000000000000000  0.2500178884675677  0.2500000000000000
 0.0000000000000000  0.7499821115324252  0.7500000000000000