Liquid Si - Freezing
Description: script performs molecular dynamics runs on liquid Si a decreasing temperatures, starting at 2000 K and ending at 800 K. This should contain the transition from liquid Si to crystalline Si (amorphous).
- script
for i in 2000 1900 1800 1700 1600 1500 1400 1300 1200 1100 1000 900 800 do cat >INCAR <<! ISMEAR = 0 ; SIGMA = 0.1 LREAL = Auto ; ALGO = VeryFast ; PREC = Normal ISYM = 0 IBRION = 0 ; TEBEG =$i ; NSW = 400; POTIM = 3.0 SMASS = 1 ; KBLOCK = 200 ! mpirun -np 2 /path/to/your/vasp/executable cp XDATCAR XDATCAR.$i cp OUTCAR OUTCAR.$i cp PCDAT PCDAT.$i cp CONTCAR CONTCAR.$i cp POSCAR POSCAR.$i cp OSZICAR OSZICAR.$i cp CONTCAR POSCAR done
Mind: You will have to set the correct path to your VASP executable and invoke VASP with the correct command (e.g., in the above: mpirun -np 2).
- KPOINTS
test 0 0 0 monk 1 1 1 0 0 0
- POSCAR
Si
15.12409564534287297131
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
48
Direct
0.8550657259653851 0.3204575801875221 0.6180363868822553
0.6045454476433229 0.0546379652195404 0.1629680405553871
0.4803889256776521 0.2999635319377835 0.0131251454718051
0.8413504226620471 0.7598095803296524 0.1917781560970181
0.9754163118144437 0.6134171268457649 0.7421364242876367
0.2668229391055025 0.0066502741664650 0.0031140604380929
0.8935777664000575 0.3324172908647429 0.9535738516718881
0.0527608886321274 0.5249316429131962 0.5293744880144071
0.4396089233132741 0.7564833235979471 0.5665855438788387
0.5907859878830199 0.5198033580597228 0.3581725847640679
0.2120832721474721 0.4042899613004446 0.7921535013319151
0.0225803885096466 0.8414911198321031 0.1209255489569852
0.0992500701525566 0.3917384466892963 0.3612433325214984
0.9673794138223195 0.5206425706394114 0.1719623236201897
0.2774602656926126 0.8480860088162007 0.2673309412777037
0.0196991774214161 0.8282178425383616 0.6986213756952502
0.3570927152895376 0.2951488295546784 0.2651851032568589
0.1663829731894614 0.9766237917413699 0.6051764245375237
0.4931841331696695 0.8689890620771937 0.2612357008392290
0.8006473407426477 0.1033419073227807 0.4706563716777467
0.0161340851939779 0.9953827418297991 0.8853439845676159
0.7827740166661069 0.1821830067208054 0.9399555168314748
0.0720651739141343 0.2539424963694544 0.6857919074323433
0.4443385370769313 0.0486404637002326 0.4180706114402839
0.7055263679666055 0.6802623819082319 0.7983614866719116
0.2237125282521105 0.4055474352416297 0.0077044950891134
0.2963682069847125 0.5771265542042112 0.2019757061665083
0.2782449529809642 0.0451513130915826 0.7644934848784113
0.9312079203181675 0.9090938018377080 0.3429249881187518
0.6341882597200124 0.2969253226419481 0.3227590981305088
0.3587691103780569 0.1061057273904179 0.0931868777500710
0.8710437838676732 0.6541301230631744 0.4261617089364881
0.6784300588817769 0.3263889355408940 0.5560491395978739
0.5597052314845080 0.0174390112509929 0.6129003207931863
0.0595962318875451 0.1019295953521402 0.3340999072062676
0.7689671766774326 0.1768870209149794 0.1604177484299765
0.9603661624482890 0.3311649224573259 0.1439224909303592
0.3792868784787023 0.2806150985211180 0.4921541531665999
0.8079860889823454 0.9194188799048340 0.9131036494263627
0.3002081239026374 0.7834053620019006 0.8650323716139056
0.4704528574512951 0.7221628305989689 0.9746107190983403
0.2886552568292480 0.5927625600330780 0.4239421203107919
0.4116743942942291 0.2198943758058664 0.7072597030225044
0.2104494234814825 0.6457654201409418 0.8275863924787099
0.6784628197745537 0.7205455185203838 0.1093053357228383
0.6344130299021448 0.1650970001101275 0.8037018707797643
0.3965793440603315 0.5364088146415013 0.6064549771969059
0.6686412136025504 0.7848666926903073 0.5681234351534038
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