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[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~
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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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