ERROR FEXCP: supplied Exchange-correletion table is too small
Posted: Wed Oct 24, 2007 3:03 pm
VASP stopped after several (absolute value of NELMDL) electronic steps. The first ionic step did not finish yet. The error message is as follows:
=== error message starts ===
running on 8 nodes
distr: one band on 2 nodes, 4 groups
vasp.4.4.5 26Nov01
POSCAR found : 2 types and 75 ions
LDA part: xc-table for CA standard interpolation
file io ok, starting setup
WARNING: wrap around errors must be expected
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 .293214999889E+04 .29321E+04 -.89457E+04 2256 .121E+03
RMM: 2 .543116460037E+03 -.23890E+04 -.24399E+04 2256 .373E+02
RMM: 3 .187080255972E+03 -.35604E+03 -.47000E+03 2256 .240E+02
RMM: 4 -.119702610334E+03 -.30678E+03 -.25158E+03 2256 .202E+02
RMM: 5 -.285515459453E+03 -.16581E+03 -.15907E+03 2256 .146E+02
RMM: 6 -.413495444355E+03 -.12798E+03 -.11148E+03 2256 .127E+02
RMM: 7 -.492928759955E+03 -.79433E+02 -.76184E+02 2256 .103E+02
RMM: 8 -.556293825178E+03 -.63365E+02 -.55946E+02 2256 .844E+01
RMM: 9 -.596686320229E+03 -.40392E+02 -.38526E+02 2256 .729E+01
RMM: 10 -.675023293739E+03 -.78337E+02 -.75069E+02 6604 .562E+01
RMM: 11 -.687686351091E+03 -.12663E+02 -.14625E+02 6801 .122E+01
RMM: 12 -.690685721316E+03 -.29994E+01 -.30735E+01 6479 .442E+00 .131E+03
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 7943
=== error message ends ===
The file INCAR is
=== file INCAR starts ===
SYSTEM = Ti/C(111)-1x1
ISTART = 0; INIWAV = 1; ICHARG = 2
IBRION = 2; ISIF = 2
ISMEAR = -5; SIGMA = 0.2
PREC = High; ENCUT = 440.00
NSW = 100; EDIFFG = -0.05
NELM = 200; EDIFF = 1E-5; NELMIN = 4
LWAVE = .False.; LCHARG = .False.
LREAL = .True.
IALGO = 48
NPAR = 4; NSIM = 4 #parallelisation
LPLANE = .TRUE.
=== file INCAR ends ===
And file KPOINTS:
=== file KPOINTS starts ===
Ti/C(111)-1x1
0
Gamma
8 8 1
0 0 0
=== file KPOINTS ends ===
File POSCAR is somewhat long, so I would put it at the end of this message. The file POTCAR is concatenated PAW C and PAW Ti POTCARs (order: C first, Ti second) in VASP distribution. These information should be sufficient for a test.
I have read two threads in this forum about this error, and followed the instructions to attempt to get rid of this error. I double-checked the structure and found no close contacts. I decreased the POTIM from the default 0.5 to 0.05, changed IBRION to 1. All my attempts failed with this structure.
Thank you for any suggestion or advice concerning this error, and about the parameters in my input files.
=== file POSCAR starts ===
Ti/C(111)-1x1
1.0
4.3804145160437429 2.5290335000000015 3.0971727807114272E-16
0 5.0580670000000003 3.0971727807114277E-16
0 0 35.600000000000001
48 27
Cartesian
3.6483407393849903 6.318843247308501 21.236776952783892
0.73070550032596804 1.2655777782004203 19.122458651268744
0.73066975622361996 3.7924685849324606 19.122458651268744
2.9190392594941206 2.5290541368670905 19.122458651268744
2.19331426483095 3.8010146961960709 23.370643283221156
1.4643798876941103 5.0582011383148702 21.236776952783892
3.6481084050084203 3.7971566143766808 21.236776952783892
4.3723966126082603 5.057025523728381 23.370643283221156
2.9202763440291499 5.0580669999999808 19.118773777758403
2.1951181546483101 6.3161607800756112 23.370643283221156
1.4601381720145901 2.5290335000000201 21.241809217263093
0 0 23.32803456765954
2.1902875677092806 6.322516817553101 18.596036995912513
0.72955175690777796 3.7944371181290304 20.723978991949348
3.6528007237790399 3.7890245946243808 22.85745143736775
0 0 18.599171426964244
2.9202763440291499 5.0580669999999808 20.709830861328719
1.4601381720145901 2.5290335000000201 22.895352340265479
4.3803163960006897 5.0580309159939905 18.596036995912513
2.9213030589084901 2.5290380860777306 20.723978991949348
1.45499119261923 5.0582034809330203 22.85745143736775
2.1902250683775502 3.7936532664529308 18.596036995912513
0.72955970022744099 1.2636252957931902 20.723978991949348
3.6530371156892603 6.3269729244426616 22.85745143736775
3.6508627591359599 6.323470618129102 14.875949878719394
0.72761379226470613 1.2599910946243402 12.742477433300792
0.72737740035448994 3.7979394244426308 12.742477433300792
2.9254233234245204 2.5291699809329806 12.742477433300792
2.1901269483344601 3.7934833175530711 17.003891874756228
1.4591114571352499 5.0580715860777605 14.875949878719394
3.6508548158163001 3.7926587957931899 14.875949878719394
9.8120043055172318E-05 2.5289974159939805 17.003891874756228
2.9202763440291499 5.0580669999999808 12.704576530403056
2.1901894476661901 1.2646197664529302 17.003891874756228
1.4601381720145901 2.5290335000000201 14.890098009340225
0 0 17.000757443704497
2.1871002512127902 1.2719811961960299 12.229285587447587
0.73207377665875606 3.7898097473085004 14.363151917884643
3.6497090157177703 3.7946112782004309 16.477470219400001
0 0 12.271894303008898
2.9202763440291499 5.0580669999999808 14.358119653405343
1.4601381720145901 2.5290335000000201 16.481155092910644
0.0080179034354853906 2.5279920237283404 12.229285587447587
2.9160346283496299 2.5291676383148305 14.363151917884643
1.4613752565496201 5.058087636867131 16.477470219400001
2.1852963613954302 3.7871272800756111 12.229285587447587
0.73230611103528909 1.2681231143766305 14.363151917884643
3.6497447598201198 6.3215020849325008 16.477470219400001
4.3804115957674101 2.5290318139776704 25.529324829120061
4.3804115957674101 2.5290318139776704 30.437214659899411
1.46013525173825 2.5290318139776904 30.546981053614381
1.46013525173825 2.5290318139776904 25.299266659982845
2.9202734237528101 5.0580653139776519 25.342045506788121
2.9202734237528101 5.0580653139776519 30.532572472331335
1.5871822877324502 5.970659239005542 27.888986263885087
1.4378467586920702 0.83184468711337423 33.037732739829103
2.7964894693494999 3.4472775621102603 27.888986263885087
2.9410866651016998 3.3583229762198203 33.037732739829103
4.3771485141764996 5.7562591408172112 27.888986263885087
0.0014723314209273901 3.3969277785998409 33.037732739829103
4.3804115957674101 2.5290318139776704 2.9986137732773669E-16
4.3804115957674101 2.5290318139776704 5.1630080055329817
1.46013525173825 2.5290318139776904 5.0676501931012989
1.46013525173825 2.5290318139776904 0.0060410159337643604
2.9202734237528101 5.0580653139776519 35.593958984066198
2.9202734237528101 5.0580653139776519 5.0532416118182599
1.4393220103893303 5.887356476219761 2.5624899256034728
1.5839192061415699 0.91824406211025622 7.7112364015475281
2.9425619167989701 3.360878187113391 2.5624899256034728
2.7932263877585899 3.44162573900556 7.7112364015475281
4.3789363440701399 5.925961278599881 2.5624899256034728
0.0032601613145751998 3.2272256408172 7.7112364015475281
4.3804115957674101 2.5290318139776704 10.070897836312543
1.46013525173825 2.5290318139776904 10.258177158644475
2.9202734237528101 5.0580653139776519 10.300956005449748
=== file POSCAR ends ===
=== error message starts ===
running on 8 nodes
distr: one band on 2 nodes, 4 groups
vasp.4.4.5 26Nov01
POSCAR found : 2 types and 75 ions
LDA part: xc-table for CA standard interpolation
file io ok, starting setup
WARNING: wrap around errors must be expected
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 .293214999889E+04 .29321E+04 -.89457E+04 2256 .121E+03
RMM: 2 .543116460037E+03 -.23890E+04 -.24399E+04 2256 .373E+02
RMM: 3 .187080255972E+03 -.35604E+03 -.47000E+03 2256 .240E+02
RMM: 4 -.119702610334E+03 -.30678E+03 -.25158E+03 2256 .202E+02
RMM: 5 -.285515459453E+03 -.16581E+03 -.15907E+03 2256 .146E+02
RMM: 6 -.413495444355E+03 -.12798E+03 -.11148E+03 2256 .127E+02
RMM: 7 -.492928759955E+03 -.79433E+02 -.76184E+02 2256 .103E+02
RMM: 8 -.556293825178E+03 -.63365E+02 -.55946E+02 2256 .844E+01
RMM: 9 -.596686320229E+03 -.40392E+02 -.38526E+02 2256 .729E+01
RMM: 10 -.675023293739E+03 -.78337E+02 -.75069E+02 6604 .562E+01
RMM: 11 -.687686351091E+03 -.12663E+02 -.14625E+02 6801 .122E+01
RMM: 12 -.690685721316E+03 -.29994E+01 -.30735E+01 6479 .442E+00 .131E+03
ERROR FEXCP: supplied Exchange-correletion table
is too small, maximal index : 7943
=== error message ends ===
The file INCAR is
=== file INCAR starts ===
SYSTEM = Ti/C(111)-1x1
ISTART = 0; INIWAV = 1; ICHARG = 2
IBRION = 2; ISIF = 2
ISMEAR = -5; SIGMA = 0.2
PREC = High; ENCUT = 440.00
NSW = 100; EDIFFG = -0.05
NELM = 200; EDIFF = 1E-5; NELMIN = 4
LWAVE = .False.; LCHARG = .False.
LREAL = .True.
IALGO = 48
NPAR = 4; NSIM = 4 #parallelisation
LPLANE = .TRUE.
=== file INCAR ends ===
And file KPOINTS:
=== file KPOINTS starts ===
Ti/C(111)-1x1
0
Gamma
8 8 1
0 0 0
=== file KPOINTS ends ===
File POSCAR is somewhat long, so I would put it at the end of this message. The file POTCAR is concatenated PAW C and PAW Ti POTCARs (order: C first, Ti second) in VASP distribution. These information should be sufficient for a test.
I have read two threads in this forum about this error, and followed the instructions to attempt to get rid of this error. I double-checked the structure and found no close contacts. I decreased the POTIM from the default 0.5 to 0.05, changed IBRION to 1. All my attempts failed with this structure.
Thank you for any suggestion or advice concerning this error, and about the parameters in my input files.
=== file POSCAR starts ===
Ti/C(111)-1x1
1.0
4.3804145160437429 2.5290335000000015 3.0971727807114272E-16
0 5.0580670000000003 3.0971727807114277E-16
0 0 35.600000000000001
48 27
Cartesian
3.6483407393849903 6.318843247308501 21.236776952783892
0.73070550032596804 1.2655777782004203 19.122458651268744
0.73066975622361996 3.7924685849324606 19.122458651268744
2.9190392594941206 2.5290541368670905 19.122458651268744
2.19331426483095 3.8010146961960709 23.370643283221156
1.4643798876941103 5.0582011383148702 21.236776952783892
3.6481084050084203 3.7971566143766808 21.236776952783892
4.3723966126082603 5.057025523728381 23.370643283221156
2.9202763440291499 5.0580669999999808 19.118773777758403
2.1951181546483101 6.3161607800756112 23.370643283221156
1.4601381720145901 2.5290335000000201 21.241809217263093
0 0 23.32803456765954
2.1902875677092806 6.322516817553101 18.596036995912513
0.72955175690777796 3.7944371181290304 20.723978991949348
3.6528007237790399 3.7890245946243808 22.85745143736775
0 0 18.599171426964244
2.9202763440291499 5.0580669999999808 20.709830861328719
1.4601381720145901 2.5290335000000201 22.895352340265479
4.3803163960006897 5.0580309159939905 18.596036995912513
2.9213030589084901 2.5290380860777306 20.723978991949348
1.45499119261923 5.0582034809330203 22.85745143736775
2.1902250683775502 3.7936532664529308 18.596036995912513
0.72955970022744099 1.2636252957931902 20.723978991949348
3.6530371156892603 6.3269729244426616 22.85745143736775
3.6508627591359599 6.323470618129102 14.875949878719394
0.72761379226470613 1.2599910946243402 12.742477433300792
0.72737740035448994 3.7979394244426308 12.742477433300792
2.9254233234245204 2.5291699809329806 12.742477433300792
2.1901269483344601 3.7934833175530711 17.003891874756228
1.4591114571352499 5.0580715860777605 14.875949878719394
3.6508548158163001 3.7926587957931899 14.875949878719394
9.8120043055172318E-05 2.5289974159939805 17.003891874756228
2.9202763440291499 5.0580669999999808 12.704576530403056
2.1901894476661901 1.2646197664529302 17.003891874756228
1.4601381720145901 2.5290335000000201 14.890098009340225
0 0 17.000757443704497
2.1871002512127902 1.2719811961960299 12.229285587447587
0.73207377665875606 3.7898097473085004 14.363151917884643
3.6497090157177703 3.7946112782004309 16.477470219400001
0 0 12.271894303008898
2.9202763440291499 5.0580669999999808 14.358119653405343
1.4601381720145901 2.5290335000000201 16.481155092910644
0.0080179034354853906 2.5279920237283404 12.229285587447587
2.9160346283496299 2.5291676383148305 14.363151917884643
1.4613752565496201 5.058087636867131 16.477470219400001
2.1852963613954302 3.7871272800756111 12.229285587447587
0.73230611103528909 1.2681231143766305 14.363151917884643
3.6497447598201198 6.3215020849325008 16.477470219400001
4.3804115957674101 2.5290318139776704 25.529324829120061
4.3804115957674101 2.5290318139776704 30.437214659899411
1.46013525173825 2.5290318139776904 30.546981053614381
1.46013525173825 2.5290318139776904 25.299266659982845
2.9202734237528101 5.0580653139776519 25.342045506788121
2.9202734237528101 5.0580653139776519 30.532572472331335
1.5871822877324502 5.970659239005542 27.888986263885087
1.4378467586920702 0.83184468711337423 33.037732739829103
2.7964894693494999 3.4472775621102603 27.888986263885087
2.9410866651016998 3.3583229762198203 33.037732739829103
4.3771485141764996 5.7562591408172112 27.888986263885087
0.0014723314209273901 3.3969277785998409 33.037732739829103
4.3804115957674101 2.5290318139776704 2.9986137732773669E-16
4.3804115957674101 2.5290318139776704 5.1630080055329817
1.46013525173825 2.5290318139776904 5.0676501931012989
1.46013525173825 2.5290318139776904 0.0060410159337643604
2.9202734237528101 5.0580653139776519 35.593958984066198
2.9202734237528101 5.0580653139776519 5.0532416118182599
1.4393220103893303 5.887356476219761 2.5624899256034728
1.5839192061415699 0.91824406211025622 7.7112364015475281
2.9425619167989701 3.360878187113391 2.5624899256034728
2.7932263877585899 3.44162573900556 7.7112364015475281
4.3789363440701399 5.925961278599881 2.5624899256034728
0.0032601613145751998 3.2272256408172 7.7112364015475281
4.3804115957674101 2.5290318139776704 10.070897836312543
1.46013525173825 2.5290318139776904 10.258177158644475
2.9202734237528101 5.0580653139776519 10.300956005449748
=== file POSCAR ends ===