||
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
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