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hythen

新虫 (初入文坛)

应助: 0 (幼儿园)
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虫号: 1932085
注册: 2012-08-09
专业: 宏观经济学

[求助] 【求助】VASP计算不但不收敛，甚至一会儿单增一会儿单减，完全无规律~

如题，
EtVo.dat如下：

172.8100 -91.758841
187.1500 -92.512838
177.5000 -92.189308
192.1000 -92.437950
182.2800 -92.435048
197.1400 -92.225004
187.1500 -92.512838
202.2600 -91.887259
192.1000 -92.437950
207.4700 -91.436865
197.1400 -92.225004
212.7800 -90.885103
202.2600 -91.887259
218.1700 -90.242055

run_cell如下：
#!/bin/sh
rm WAVECAR
for i in 5.57 5.62 5.67 5.72 5.77 5.82 5.87 5.92 5.97 6.02
do
cat > POSCAR < Ni Mn Ga
$i
   1.0000000000000000 0.0000000000000000 0.0000000000000000
   0.0000000000000000 1.0000000000000000 0.0000000000000000
   0.0000000000000000 0.0000000000000000 1.0000000000000000
  8  4  4
Direct
  0.2500000000000000 0.2500000000000000 0.2500000000000000
-0.2500000000000000  -0.2500000000000000 0.2500000000000000
-0.2500000000000000 0.2500000000000000  -0.2500000000000000
  0.2500000000000000  -0.2500000000000000  -0.2500000000000000
  0.2500000000000000 0.2500000000000000  -0.2500000000000000
-0.2500000000000000  -0.2500000000000000  -0.2500000000000000
-0.2500000000000000 0.2500000000000000 0.2500000000000000
  0.2500000000000000  -0.2500000000000000 0.2500000000000000
  0.5000000000000000 0.5000000000000000 0.5000000000000000
  0.5000000000000000 1.0000000000000000 0.9999999999999999
  1.0000000000000000 0.5000000000000000 0.9999999999999999
  1.0000000000000000 1.0000000000000000 0.5000000000000000
  0.0000000000000000 0.0000000000000000 0.0000000000000000
  0.0000000000000000 0.5000000000000000 0.5000000000000000
  0.5000000000000000  -0.0000000000000000 0.5000000000000000
  0.5000000000000000 0.5000000000000000  -0.0000000000000000
!
echo "a = $i angatrom" ; time vasp
E=`grep "TOTEN" OUTCAR | tail -1 | awk  '{printf "%12.6f \n", $5 }'`
V=`grep "volume" OUTCAR | tail -1 | awk '{printf "%12.4f \n", $5 }'`
echo $V $E >>EtVo.dat
done

INCAR如下：
ENCUT=600
ISTART=0;ICHARG=2
ISMEAR=-5;SIGMA=0.05
ISPIN=1
PREC=Accurate

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