Inquiry about Element Notation in POSCAR File.
Posted: Wed Feb 07, 2024 5:19 am
Dear VASP Community,
I am currently engaged in preparing POSCAR files for a series of calculations using VASP. Through the use of an external tool (interface_master), a POSCAR file was generated with an unconventional notation for specifying elements, as shown below:
In this context, the tool utilized symbols such as `+` and `2-` ostensibly to denote the expected ionic states of the elements involved (silver, sulfur, and silicon respectively). However, after reviewing VASP documentation and existing literature, I have not found a clear guideline or precedent for this specific manner of element notation in POSCAR files.
Consequently, I am reaching out to seek your esteemed advice or clarification on several points: 1. Is the notation used above (Ag+ S2- Si) considered valid in POSCAR files when processed by VASP, or should the element specification strictly omit any indication of ionic state? 2. If the notation is indeed invalid, does VASP automatically interpret and adjust ionic states based on the potcar files, rendering explicit ionic state notation unnecessary? 3. Are there recommended practices or modifications for handling ionic states of elements in POSCAR files that I should be aware of to ensure accurate and efficient calculations?
Your insights on these questions would be greatly appreciated, as they will greatly facilitate in ensuring that my computational models are both accurate and in alignment with best practices for using VASP.
Thank you for your time and assistance.
Best regards,
Zhao
I am currently engaged in preparing POSCAR files for a series of calculations using VASP. Through the use of an external tool (interface_master), a POSCAR file was generated with an unconventional notation for specifying elements, as shown below:
Code: Select all
#POSCAR generated by IF_master
1
43.9602737390538962 -0.0000000000000006 0.0000000000000015
3.8669746532647458 6.6977965710355809 0.0000000000000001
11.6009239597942404 -11.1629942850593036 22.1016010804739054
Ag+ S2- Si
72 36 84
Direct
0.3359972411333182 0.8725380263659073 0.8266111345059748
0.4551323086572752 0.5675971321721788 0.6464322781207835
0.5742673761812320 0.2626562379784498 0.4662534217355923
0.3359972411333182 0.8725380263659074 0.4932778011726415
0.4551323086572752 0.5675971321721787 0.3130989447874502
0.5742673761812322 0.2626562379784499 0.1329200884022590
0.3359972411333184 0.8725380263659075 0.1599444678393081
0.4551323086572753 0.5675971321721786 0.9797656114541169
0.5742673761812325 0.2626562379784495 0.7995867550689254
0.3109290784950621 0.8225210794403636 0.6598766757755008
0.4300641460190193 0.5175801852466346 0.4796978193903095
0.5491992135429763 0.2126392910529057 0.2995189630051182
0.3109290784950623 0.8225210794403637 0.3265433424421674
0.4300641460190193 0.5175801852466348 0.1463644860569762
0.5491992135429763 0.2126392910529059 0.9661856296717848
0.3109290784950623 0.8225210794403637 0.9932100091088339
0.4300641460190194 0.5175801852466350 0.8130311527236427
0.5491992135429764 0.2126392910529059 0.6328522963384513
0.2649360325968984 0.4402459511710061 0.7674168313805215
0.3840711001208553 0.1353050569772773 0.5872379749953303
0.5032061676448125 0.8303641627835484 0.4070591186101389
0.2649360325968985 0.4402459511710062 0.4340834980471882
0.3840711001208555 0.1353050569772773 0.2539046416619968
0.5032061676448125 0.8303641627835484 0.0737257852768055
0.2649360325968986 0.4402459511710062 0.1007501647138548
0.3840711001208554 0.1353050569772775 0.9205713083286635
0.5032061676448126 0.8303641627835484 0.7403924519434721
0.3819902870314820 0.2548131546352649 0.7190709789009541
0.5011253545554389 0.9498722604415363 0.5388921225157628
0.6202604220793960 0.6449313662478071 0.3587132661305715
0.3819902870314820 0.2548131546352650 0.3857376455676206
0.5011253545554389 0.9498722604415362 0.2055587891824294
0.6202604220793959 0.6449313662478073 0.0253799327972381
0.3819902870314822 0.2548131546352650 0.0524043122342873
0.5011253545554392 0.9498722604415362 0.8722254558490961
0.6202604220793961 0.6449313662478073 0.6920465994639047
0.2901223772221381 0.7264563967295099 0.7907305526854617
0.4092574447460952 0.4215155025357813 0.6105516963002704
0.5283925122700522 0.1165746083420524 0.4303728399150791
0.2901223772221382 0.7264563967295099 0.4573972193521283
0.4092574447460952 0.4215155025357812 0.2772183629669370
0.5283925122700524 0.1165746083420523 0.0970395065817457
0.2901223772221382 0.7264563967295100 0.1240638860187949
0.4092574447460953 0.4215155025357812 0.9438850296336037
0.5283925122700522 0.1165746083420524 0.7637061732484123
0.3568039424062423 0.9686027090767610 0.6957572575960139
0.4759390099301992 0.6636618148830322 0.5155784012108227
0.5950740774541563 0.3587209206893032 0.3353995448256313
0.3568039424062423 0.9686027090767610 0.3624239242626806
0.4759390099301993 0.6636618148830323 0.1822450678774893
0.5950740774541563 0.3587209206893034 0.0020662114922980
0.3568039424062424 0.9686027090767612 0.0290905909293472
0.4759390099301994 0.6636618148830322 0.8489117345441559
0.5950740774541564 0.3587209206893034 0.6687328781589645
0.3547040677060650 0.4739775972778196 0.8597244234519927
0.4738391352300219 0.1690367030840909 0.6795455670668015
0.5929742027539791 0.8640958088903621 0.4993667106816101
0.3547040677060650 0.4739775972778198 0.5263910901186594
0.4738391352300220 0.1690367030840909 0.3462122337334682
0.5929742027539791 0.8640958088903621 0.1660333773482768
0.3547040677060651 0.4739775972778197 0.1930577567853259
0.4738391352300222 0.1690367030840909 0.0128789004001347
0.5929742027539791 0.8640958088903621 0.8327000440149434
0.2922222519223154 0.2210815085284513 0.6267633868294828
0.4113573194462724 0.9161406143347224 0.4465845304442916
0.5304923869702295 0.6111997201409934 0.2664056740591003
0.2922222519223155 0.2210815085284513 0.2934300534961495
0.4113573194462725 0.9161406143347225 0.1132511971109582
0.5304923869702295 0.6111997201409936 0.9330723407257669
0.2922222519223156 0.2210815085284512 0.9600967201628161
0.4113573194462726 0.9161406143347224 0.7799178637776247
0.5304923869702295 0.6111997201409936 0.5997390073924336
0.3070816114893760 0.5299991456183502 0.6891338852757938
0.4262166790133330 0.2250582514246213 0.5089550288906025
0.5453517465372900 0.9201173572308924 0.3287761725054112
0.3070816114893760 0.5299991456183500 0.3558005519424605
0.4262166790133332 0.2250582514246212 0.1756216955572692
0.5453517465372901 0.9201173572308922 0.9954428391720779
0.3070816114893762 0.5299991456183500 0.0224672186091271
0.4262166790133333 0.2250582514246212 0.8422883622239358
0.5453517465372902 0.9201173572308923 0.6621095058387445
0.3398447081390044 0.1650599601879210 0.7973539250056818
0.4589797756629613 0.8601190659941922 0.6171750686204905
0.5781148431869184 0.5551781718004634 0.4369962122352993
0.3398447081390044 0.1650599601879211 0.4640205916723484
0.4589797756629615 0.8601190659941922 0.2838417352871571
0.5781148431869185 0.5551781718004634 0.1036628789019658
0.3398447081390045 0.1650599601879211 0.1306872583390151
0.4589797756629614 0.8601190659941923 0.9505084019538237
0.5781148431869185 0.5551781718004634 0.7703295455686324
0.2834566510591053 0.8093921447005433 0.8915307398790695
0.4025917185830621 0.5044512505068145 0.7113518834938782
0.5217267861070193 0.1995103563130855 0.5311730271086870
0.2834566510591052 0.8093921447005433 0.5581974065457361
0.4025917185830623 0.5044512505068145 0.3780185501605449
0.5217267861070194 0.1995103563130855 0.1978396937753535
0.2834566510591053 0.8093921447005434 0.2248640732124028
0.4025917185830624 0.5044512505068146 0.0446852168272115
0.5217267861070195 0.1995103563130856 0.8645063604420201
0.3634696685692752 0.8856669611057276 0.5949570704024060
0.4826047360932322 0.5807260669119989 0.4147782140172148
0.6017398036171894 0.2757851727182697 0.2345993576320234
0.3634696685692753 0.8856669611057276 0.2616237370690727
0.4826047360932323 0.5807260669119987 0.0814448806838814
0.6017398036171893 0.2757851727182700 0.9012660242986901
0.3634696685692754 0.8856669611057277 0.9282904037357393
0.4826047360932323 0.5807260669119988 0.7481115473505480
0.6017398036171894 0.2757851727182700 0.5679326909653567
0.0600677357810227 0.1785714285714285 0.1071428571428571
0.1480329444650933 0.1785714285714285 0.1071428571428571
0.2359981531491639 0.1785714285714285 0.1071428571428571
0.0600677357810227 0.6785714285714286 0.1071428571428571
0.1480329444650933 0.6785714285714286 0.1071428571428571
0.2359981531491639 0.6785714285714286 0.1071428571428571
0.0600677357810227 0.2499999999999998 0.2499999999999999
0.1480329444650933 0.2499999999999999 0.2500000000000000
0.2359981531491639 0.2499999999999999 0.2500000000000000
0.0600677357810227 0.7499999999999999 0.2500000000000000
0.1480329444650933 0.7499999999999999 0.2500000000000000
0.2359981531491639 0.7500000000000000 0.2500000000000000
0.0600677357810227 0.3214285714285712 0.3928571428571428
0.1480329444650933 0.3214285714285712 0.3928571428571427
0.2359981531491639 0.3214285714285712 0.3928571428571427
0.0600677357810228 0.8214285714285713 0.3928571428571428
0.1480329444650933 0.8214285714285713 0.3928571428571428
0.2359981531491639 0.8214285714285713 0.3928571428571428
0.0600677357810227 0.3928571428571427 0.5357142857142857
0.1480329444650932 0.3928571428571427 0.5357142857142857
0.2359981531491639 0.3928571428571427 0.5357142857142857
0.0600677357810227 0.8928571428571428 0.5357142857142857
0.1480329444650933 0.8928571428571428 0.5357142857142857
0.2359981531491639 0.8928571428571428 0.5357142857142857
0.0600677357810227 0.4642857142857140 0.6785714285714285
0.1480329444650933 0.4642857142857140 0.6785714285714285
0.2359981531491639 0.4642857142857140 0.6785714285714285
0.0600677357810227 0.9642857142857142 0.6785714285714285
0.1480329444650933 0.9642857142857142 0.6785714285714285
0.2359981531491639 0.9642857142857142 0.6785714285714285
0.0600677357810227 0.0357142857142857 0.8214285714285714
0.1480329444650933 0.0357142857142857 0.8214285714285714
0.2359981531491639 0.0357142857142857 0.8214285714285714
0.0600677357810227 0.5357142857142855 0.8214285714285714
0.1480329444650932 0.5357142857142855 0.8214285714285714
0.2359981531491639 0.5357142857142855 0.8214285714285714
0.0600677357810227 0.1071428571428567 0.9642857142857142
0.1480329444650933 0.1071428571428567 0.9642857142857142
0.2359981531491639 0.1071428571428567 0.9642857142857142
0.0600677357810227 0.6071428571428570 0.9642857142857142
0.1480329444650933 0.6071428571428570 0.9642857142857142
0.2359981531491639 0.6071428571428570 0.9642857142857142
0.0160851314389874 0.2857142857142856 0.0714285714285714
0.1040503401230580 0.2857142857142857 0.0714285714285714
0.1920155488071286 0.2857142857142857 0.0714285714285714
0.0160851314389874 0.7857142857142856 0.0714285714285714
0.1040503401230580 0.7857142857142856 0.0714285714285714
0.1920155488071286 0.7857142857142856 0.0714285714285714
0.0160851314389874 0.3571428571428570 0.2142857142857142
0.1040503401230579 0.3571428571428571 0.2142857142857143
0.1920155488071286 0.3571428571428571 0.2142857142857143
0.0160851314389874 0.8571428571428571 0.2142857142857142
0.1040503401230580 0.8571428571428571 0.2142857142857142
0.1920155488071286 0.8571428571428571 0.2142857142857142
0.0160851314389874 0.4285714285714284 0.3571428571428571
0.1040503401230580 0.4285714285714284 0.3571428571428571
0.1920155488071286 0.4285714285714284 0.3571428571428570
0.0160851314389874 0.9285714285714284 0.3571428571428571
0.1040503401230580 0.9285714285714284 0.3571428571428571
0.1920155488071286 0.9285714285714285 0.3571428571428571
0.0160851314389874 0.9999999999999999 0.5000000000000000
0.1040503401230580 0.9999999999999999 0.5000000000000000
0.1920155488071286 0.9999999999999999 0.5000000000000000
0.0160851314389874 0.4999999999999998 0.5000000000000000
0.1040503401230580 0.4999999999999998 0.5000000000000000
0.1920155488071286 0.4999999999999998 0.4999999999999999
0.0160851314389874 0.0714285714285712 0.6428571428571428
0.1040503401230580 0.0714285714285712 0.6428571428571428
0.1920155488071286 0.0714285714285712 0.6428571428571428
0.0160851314389874 0.5714285714285713 0.6428571428571428
0.1040503401230580 0.5714285714285713 0.6428571428571428
0.1920155488071286 0.5714285714285713 0.6428571428571428
0.0160851314389874 0.1428571428571427 0.7857142857142857
0.1040503401230579 0.1428571428571427 0.7857142857142857
0.1920155488071285 0.1428571428571427 0.7857142857142857
0.0160851314389874 0.6428571428571427 0.7857142857142857
0.1040503401230581 0.6428571428571427 0.7857142857142857
0.1920155488071286 0.6428571428571427 0.7857142857142857
0.0160851314389874 0.2142857142857142 0.9285714285714285
0.1040503401230580 0.2142857142857142 0.9285714285714285
0.1920155488071286 0.2142857142857142 0.9285714285714285
0.0160851314389874 0.7142857142857140 0.9285714285714285
0.1040503401230579 0.7142857142857140 0.9285714285714285
0.1920155488071286 0.7142857142857140 0.9285714285714285
Consequently, I am reaching out to seek your esteemed advice or clarification on several points: 1. Is the notation used above (Ag+ S2- Si) considered valid in POSCAR files when processed by VASP, or should the element specification strictly omit any indication of ionic state? 2. If the notation is indeed invalid, does VASP automatically interpret and adjust ionic states based on the potcar files, rendering explicit ionic state notation unnecessary? 3. Are there recommended practices or modifications for handling ionic states of elements in POSCAR files that I should be aware of to ensure accurate and efficient calculations?
Your insights on these questions would be greatly appreciated, as they will greatly facilitate in ensuring that my computational models are both accurate and in alignment with best practices for using VASP.
Thank you for your time and assistance.
Best regards,
Zhao