errors in LOCPOT?
Posted: Wed Nov 13, 2013 10:35 am
I have problems with LOCPOT files. I'm trying to find work function of magnetic iron surfaces. I performed calculations (using VASP 5.2.12) and used vtotav.f program to find average potential along Z-direction. It looks very strange! When I look at VLINE average potential along Z-direction has oscillations and strange steps near vacuum level. When I look into LOCPOT found that there is more points than NGX*NGY*NGZ and there is additional part with something what looks like additional potential??? My LOCPOT looks like follows (Of course I present only part of them):
####################################################################################
Fe_110
2.832601555000000
0.707107 -0.500000 0.000000
0.707107 0.500000 0.000000
0.000000 0.000000 8.485281
Fe
5
Direct
0.000000 0.000000 0.082978
0.500000 0.500000 0.166183
0.000000 0.000000 0.250000
0.500000 0.500000 0.333817
0.000000 0.000000 0.417022
24 24 240
0.36647110705E+00 0.56175002151E+00 0.69477258713E+00 0.96350469192E+00 -.88985603364E+00
-.82476657706E+00 0.12726712759E+01 -.48267885063E+00 0.57189547349E+00 0.89569886989E+00
............. many lines with numbers ................
0.20966385291E+00 0.16888388758E+01 0.35356464206E+00 -.60458038520E+00 -.50725877579E+00
0.400000000000E+01 0.400000000000E+01 0.400000000000E+01 0.400000000000E+01 0.400000000000E+01
24 24 240
0.15698279108E+01 0.14325949678E+01 0.13394073541E+01 0.10962926365E+01 0.33848922491E+00
0.53608218933E+00 0.73773469491E+00 0.38997511493E+00 0.69606846664E+00 0.65481543515E+00
............many lines with numbers..................
0.96059896910E+00 0.89514435109E+00 0.10577636853E+01 0.10238703994E+01 0.96383384907E+00
0.93463656573E+00 0.14370606306E+01 0.10765162897E+01 0.78265517930E+00 0.58589100602E+00
#####################################################################################
First problem is that in first part of LOCPOT the number of values is larger than 24*24*240 (additional line with 0.400000 ....).
Second problem: what is in this additional part after this line with "0.400000000000E+01 0.400000000000E+01 0.400000000000E+01 0.400000000000E+01 0.400000000000E+01"? I thought that in LOCPOT is only electrostatic potential? Could someone tell me what is going on? Maybe I did something wrong or my VASP compilation is wrong? I did caclulations for cells with more atomic layers and for much larger vacuum and the problem is the same.
Best regards
Tomasz
####################################################################################
Fe_110
2.832601555000000
0.707107 -0.500000 0.000000
0.707107 0.500000 0.000000
0.000000 0.000000 8.485281
Fe
5
Direct
0.000000 0.000000 0.082978
0.500000 0.500000 0.166183
0.000000 0.000000 0.250000
0.500000 0.500000 0.333817
0.000000 0.000000 0.417022
24 24 240
0.36647110705E+00 0.56175002151E+00 0.69477258713E+00 0.96350469192E+00 -.88985603364E+00
-.82476657706E+00 0.12726712759E+01 -.48267885063E+00 0.57189547349E+00 0.89569886989E+00
............. many lines with numbers ................
0.20966385291E+00 0.16888388758E+01 0.35356464206E+00 -.60458038520E+00 -.50725877579E+00
0.400000000000E+01 0.400000000000E+01 0.400000000000E+01 0.400000000000E+01 0.400000000000E+01
24 24 240
0.15698279108E+01 0.14325949678E+01 0.13394073541E+01 0.10962926365E+01 0.33848922491E+00
0.53608218933E+00 0.73773469491E+00 0.38997511493E+00 0.69606846664E+00 0.65481543515E+00
............many lines with numbers..................
0.96059896910E+00 0.89514435109E+00 0.10577636853E+01 0.10238703994E+01 0.96383384907E+00
0.93463656573E+00 0.14370606306E+01 0.10765162897E+01 0.78265517930E+00 0.58589100602E+00
#####################################################################################
First problem is that in first part of LOCPOT the number of values is larger than 24*24*240 (additional line with 0.400000 ....).
Second problem: what is in this additional part after this line with "0.400000000000E+01 0.400000000000E+01 0.400000000000E+01 0.400000000000E+01 0.400000000000E+01"? I thought that in LOCPOT is only electrostatic potential? Could someone tell me what is going on? Maybe I did something wrong or my VASP compilation is wrong? I did caclulations for cells with more atomic layers and for much larger vacuum and the problem is the same.
Best regards
Tomasz