VASP calculations¶
Run VASP calculations at this step.
Prepare
INCAR,POSCAR,POTCAR, andKPOINTS.Run VASP:
mpirun vasp_std
We provide examples of INCAR in the agat/default_parameters.py, also shown below:
SYSTEM = ML
Start parameter for this Run:
ISTART = 0
ICHARG = 2
INIWAV = 1
Electronic Relaxation:
ENCUT = 500
PREC = Accurate
ALGO = Fast
NELM = 300
NELMIN = 4
EDIFF = 1E-06
GGA = PE
LREAL = A
Ionic Relaxation:
EDIFFG = -0.05
NSW = 300
IBRION = 2
ISIF = 3
POTIM = 0.5
DOS related values:
SIGMA = 0.1
ISMEAR = 1
Spin polarized:
ISPIN = 2
MAGMOM = placeholder
File writing
LWAVE = .FALSE.
LCHARG = .FALSE.
Calculation of DOS
NPAR = 8
LORBIT = 11
NCORE = 1
IVDW = 11
The KPOINTS:
Automatic mesh
0
Gamma
1 1 1
0.0 0.0 0.0
POTCAR:
Find in your VASP package.
POSCAR:
Co Fe Ni Pd Pt
1.0000000000000000
10.4200280561206498 0.0000000000000000 0.0000000000000000
0.0000000000000000 13.5360135071205985 0.0000000000000000
0.0000000000000000 0.0000000000000000 22.7618759214902369
Co Fe Ni Pd Pt
29 29 28 29 29
Selective dynamics
Cartesian
2.6465907224890586 2.0911526619251219 5.6126935592326479 F F F
5.2566624973971452 5.0545463392322878 3.4602634907665206 F F F
6.4796272358932923 2.8518560176779468 3.4261615440386803 F F F
1.2536688932315689 7.2634938143357211 3.4695212453226314 F F F
1.2615780846490059 8.7400165696567811 5.6449449241495815 F F F
5.1789654400708640 7.9885980989164951 1.2603226976115356 F F F
9.0995193749070502 8.7687082613853562 5.6297719567244844 F F F
1.3315721097149376 13.3706089298270392 5.5929808386515401 F F F
2.6112693571636409 11.0379282250798187 5.6406804406665652 F F F
3.8986335965343173 10.2246991410760852 1.2553688760006469 F F F
5.2141135144989486 11.0255270470942737 5.6280580464403860 F F F
5.2480839325039828 0.6441177887581858 3.4385002239214493 F F F
7.8058399490390782 10.9939479425510491 5.5956638860163599 F F F
10.3987096361440940 12.5893687277722464 1.2229736014718122 F F F
10.3795254096573384 0.5753441100739666 3.4369210374822821 F F F
1.3719638644149521 1.3545438521007149 7.7260046147277421 T T T
3.8816676040183578 1.3789148966987346 7.7090333237916697 T T T
5.2171422236846725 2.1121676599433128 11.9205745667857848 T T T
9.1201107315442176 4.3290838486896321 11.8925064712378052 T T T
3.8693573374220884 5.8093633070511936 7.7106866926301718 T T T
5.1588919672148794 6.5825947042117683 11.8969376709820320 T T T
5.1966657400331444 9.4798495432020662 9.7649365322593535 T T T
6.4937487334410156 5.8054557455357472 7.6562141367493091 T T T
9.1163200277587517 8.8001161249299376 11.8788299894542462 T T T
1.3139144469358714 11.7838705209709822 9.8123324278954360 T T T
1.3062393421302834 13.3326848477314073 11.8708424120743192 T T T
5.2058161505399250 0.6379452317496751 9.7677294371404368 T T T
6.5355089480387294 13.3714183654315608 11.9454937505774268 T T T
9.1149413858406447 11.7537997115696502 9.8224441346679736 T T T
5.2057310651267379 2.1176509384037434 5.5940706697152898 F F F
7.7941876942532984 5.0737629639455504 3.5116704024264660 F F F
10.3788958086986405 5.0939354348605193 3.5266694943002008 F F F
2.6275295661793669 8.0259836211449063 1.2577003291294913 F F F
0.0132521721727654 8.0026725736133955 1.3085740935089889 F F F
6.5332762009310246 11.8493735819077344 3.4152547868290335 F F F
9.0845366517822459 11.8573994889879923 3.4098275172225905 F F F
9.0936122837290352 13.3660781097254944 5.5719114801275342 F F F
1.3658443967732976 2.9191598689519105 9.7542344718973304 T T T
3.8785318882071631 2.8571763680106494 9.7437239416719166 T T T
6.4715465423893654 1.3993144380051059 7.6739659639758369 T T T
6.4767941704017824 2.8100125397732261 9.7614309995943991 T T T
6.4647226903096708 4.3374021371167197 11.9114624969039955 T T T
0.0774094386079398 5.0558289303879880 9.7220521355031888 T T T
1.3201069315071403 5.8126738724649059 7.7143100324444234 T T T
1.3258678923841172 8.7493383738870918 11.8623012319191456 T T T
2.6391333950743379 6.5542426511055130 11.8548038395225976 T T T
6.4774460269768461 8.7540671272726502 11.8893043513958165 T T T
7.7742199128278964 6.5608627318040842 11.9143761693226722 T T T
7.8391619160603083 8.0655296892309103 7.6560538159227489 T T T
0.0065632415301624 8.0367686559451208 7.6621801564483185 T T T
0.0010822882235683 9.5739657743759992 9.7129550995299869 T T T
1.3014014109946852 10.2841282347983505 7.7171157601803255 T T T
2.6002961488012870 12.5765707159278861 7.7231138302158895 T T T
3.8734198507238689 10.2742993450368623 7.7434349254256629 T T T
3.9157057854532944 13.3833523785040480 11.8785753676755821 T T T
9.0658839326610678 13.3130086447644196 11.9235718348628374 T T T
10.3752178112925204 11.0332305913798905 11.8471533064188215 T T T
0.0487020859613106 12.5325050256594004 7.6999047993395493 T T T
2.6317607568414583 3.6105995926676759 1.2920792345835335 F F F
3.9548660010781576 2.8712667354173216 3.4647849985764001 F F F
5.2229531255618298 3.6065806584933688 1.3256457706458051 F F F
9.0794502077173522 2.8657206067182752 3.4506552531983732 F F F
9.0952295092646622 4.3706279235424095 5.6271908484854221 F F F
10.4152467950401117 3.6171454928491933 1.3405997857235450 F F F
9.1090963007223262 7.2505398147607893 3.5027367058547050 F F F
10.3876934370187080 6.5515070793492969 5.6519324971823020 F F F
10.3882619487218637 9.4612254489043828 3.4714684656576353 F F F
2.5938847719204392 12.5682290080207490 1.2700257815274136 F F F
6.4928788797967139 13.3620233787993037 5.5889699329551181 F F F
7.7907900995072694 0.5950201642574308 3.3843915768559585 F F F
2.6152381948406820 3.6040802067505879 7.7327092750316613 T T T
2.5927787377587905 5.0871187749387472 9.7583483515004126 T T T
7.7577041069790083 2.1106668584865949 11.9185162061921552 T T T
7.7899914955961318 3.6332470908393422 7.6758286511294100 T T T
9.1110094293757591 2.8510230974550370 9.7488059221623686 T T T
0.0368163649791567 3.6324641860740585 7.7256961756138711 T T T
1.3453526869852435 7.2549116747931874 9.7032648582786116 T T T
3.8806732730704159 7.2793456549231079 9.7647763454907306 T T T
3.9030456256186192 8.7032316876174622 11.8495889577785007 T T T
7.8417030249198758 9.5407196548063347 9.7376144338614985 T T T
9.1406621344438790 5.8082465844227427 7.6343984098932891 T T T
6.5257712972771209 10.2132653005190051 7.7574050126746288 T T T
6.5410673145129419 11.7943430552070172 9.8080550650348748 T T T
7.8224545341218139 11.0408534811514905 11.8819526274591230 T T T
7.7758179096618782 0.6039706568796718 9.8041112329832103 T T T
9.1359132321841656 10.2367060644619734 7.7651598888224154 T T T
1.2978532860524157 2.8674465260294939 3.4786617301751925 F F F
2.6071376408421649 5.0686833870712293 3.4902601624541236 F F F
3.9382212597810486 4.3166181976912359 5.6069055114722364 F F F
1.3203296216523799 5.8182979600483016 1.2774025159949352 F F F
3.9285762827181130 5.8517977280215039 1.2561780151166011 F F F
5.2472460688023759 6.5391868532221746 5.5826877427615260 F F F
6.4832796991708213 5.8339323131899308 1.3162180708940898 F F F
7.8269915801373005 6.5492923252371078 5.5748831358497410 F F F
7.8147943592244120 9.4684251550469281 3.4413132110733429 F F F
9.0981940675248101 5.8288699630651735 1.3583767170123651 F F F
1.3092239378022972 10.2667973834800375 1.2510413096426969 F F F
1.2799565434641564 11.8312586124581980 3.4695722590555955 F F F
2.6269073116994295 0.6085987976128486 3.4717858060870865 F F F
3.9299790020037926 11.8205395846119572 3.4853658321164684 F F F
3.9149777696329759 13.3683487110941108 5.6206367695161967 F F F
6.5186691595086712 10.2532180878954673 1.2902794140466454 F F F
10.3998720032473475 10.9981170417608283 5.6191210584826115 F F F
1.3467464957650424 4.3406027743582509 11.8325509286590105 T T T
5.1392079340111252 5.0650990153381743 9.7845958190738695 T T T
7.8093884118878272 5.0622211475374730 9.7408365269392938 T T T
9.1058118319690102 1.3698416808940508 7.6937881103713321 T T T
9.1588624461159451 7.2935898584344194 9.7159171236225106 T T T
0.0550848089375399 6.5552913689789039 11.8976861277857040 T T T
2.5888470893988140 11.0198114531220739 11.8308093213672567 T T T
3.8712685040349735 11.8049556367800506 9.7807565270188821 T T T
5.2420274465492058 10.9955382214010058 11.8628359647810360 T T T
5.1549919611017971 12.5714247424516437 7.7005035438668639 T T T
7.8141932799132796 12.5525837674716705 7.7256391808160583 T T T
0.0156748447522792 0.5844755244715529 9.7907470061079085 T T T
1.2974818382203355 1.3363714005746803 1.2946658431509059 F F F
1.2811714810247039 4.3560386470197248 5.6490452784128733 F F F
3.9467382612042168 1.3807951774351750 1.3144289652730974 F F F
6.5046700672153319 1.3709531420328209 1.2717551727827461 F F F
6.5203617003081344 4.3297613869959859 5.5616018987721487 F F F
7.7726425986777485 2.1471665879812702 5.5753645790346056 F F F
7.7674801245439200 3.5992247382844824 1.3611688317488382 F F F
9.0806878089515113 1.3319068489182475 1.2550420730046359 F F F
10.4160946513214334 2.1005672108293805 5.5878372737312887 F F F
2.5773249993211778 6.5358782751972226 5.6501439123190584 F F F
2.6035341167658808 9.4948230504947997 3.4684887150986938 F F F
3.9313893855532744 7.2709741055966806 3.4245538749323474 F F F
3.9169585332929504 8.7775717338898662 5.6342128927219983 F F F
5.2354652281066922 9.4889885039447464 3.4555862270392557 F F F
6.5394196616910332 7.2463697435662784 3.4563652541533707 F F F
6.5490944346706774 8.7810870586860137 5.6111882592020592 F F F
7.8004777099491776 7.9871689532176839 1.3464987357854272 F F F
5.2442528692345967 12.5912802184712405 1.2878096256898068 F F F
7.8171727315906256 12.6010880306119795 1.2304458227903150 F F F
9.1016837258657617 10.2888833790866716 1.2845830677247181 F F F
2.6401441637284258 2.1493389455120639 11.8497243811568236 T T T
3.8952111075482239 4.3379605533675516 11.8799640631573293 T T T
5.1783734831725754 3.5944992706901013 7.6768430662127507 T T T
0.0023422694354796 2.1508753965095355 11.8758977477580192 T T T
2.5765256423439191 8.0034316464276962 7.7078479036565719 T T T
2.5788668782741726 9.5122144696964703 9.7476332976986839 T T T
5.2011492880371106 8.0334459700151459 7.7107601714816827 T T T
6.4629800623478859 7.2984756893064144 9.7595719459513361 T T T
2.6226668800317867 0.6121094420507481 9.7483629277581372 T T T