Electronic convergence problems
Posted: Thu Jun 02, 2005 4:46 pm
I am trying to do a Vasp calculation, and I'm having problems with the system not converging the electronic wavefunction. I've tried both IALGO=38 and 48, with no success. Any suggestions would be greatly appreciated.
I'm doing 1x1x1 k-points. My INCAR is:
IBRION=2
NSW=100
PREC=med
LCHARG=F
LWAVE=F
EDIFFG=-0.01
An example output listing follows:
N E dE d eps ncg rms rms(c)
DAV: 1 0.159673026903E+05 0.15967E+05 -0.60831E+04 850 0.294E+03
DAV: 2 0.923387659527E+04 -0.67334E+04 -0.57703E+04 803 0.151E+03
DAV: 3 0.556498604359E+04 -0.36689E+04 -0.31910E+04 954 0.130E+03
DAV: 4 0.331061470126E+04 -0.22544E+04 -0.19414E+04 970 0.126E+03
DAV: 5 0.200959354767E+04 -0.13010E+04 -0.11520E+04 987 0.129E+03 0.154E+02
DAV: 6 0.241403013800E+04 0.40444E+03 -0.74231E+03 923 0.158E+03 0.614E+01
DAV: 7 0.535896872666E+03 -0.18781E+04 -0.18201E+04 963 0.184E+03 0.535E+01
DAV: 8 0.319986981357E+03 -0.21591E+03 -0.35492E+03 562 0.199E+03 0.466E+01
DAV: 9 -0.101825030215E+04 -0.13382E+04 -0.13550E+04 994 0.748E+02 0.124E+02
DAV: 10 -0.140271462518E+04 -0.38446E+03 -0.44150E+03 996 0.385E+02 0.152E+02
DAV: 11 -0.152241149621E+04 -0.11970E+03 -0.10365E+03 996 0.150E+02 0.168E+02
DAV: 12 -0.156922411900E+04 -0.46813E+02 -0.20275E+02 996 0.125E+02 0.175E+02
DAV: 13 -0.157302318700E+04 -0.37991E+01 -0.37082E+01 996 0.719E+01 0.177E+02
DAV: 14 -0.157916667474E+04 -0.61435E+01 -0.62497E+00 996 0.405E+01 0.177E+02
DAV: 15 -0.157057904564E+04 0.85876E+01 -0.83353E-01 994 0.153E+01 0.176E+02
DAV: 16 -0.170615586018E+04 -0.13558E+03 -0.15463E+01 964 0.196E+01 0.188E+02
DAV: 17 -0.159218815069E+04 0.11397E+03 -0.78862E+00 980 0.216E+01 0.181E+02
DAV: 18 -0.128293360530E+04 0.30925E+03 -0.11372E+02 916 0.466E+01 0.150E+02
DAV: 19 -0.773424785276E+03 0.50951E+03 -0.69972E+02 916 0.103E+02 0.757E+01
DAV: 20 -0.667849678649E+03 0.10558E+03 -0.33701E+02 980 0.775E+01 0.420E+01
DAV: 21 -0.666636751902E+03 0.12129E+01 -0.16997E+01 996 0.657E+01 0.417E+01
DAV: 22 -0.670482338037E+03 -0.38456E+01 -0.12301E+00 996 0.181E+01 0.428E+01
DAV: 23 -0.634265169401E+03 0.36217E+02 -0.41843E+01 980 0.288E+01 0.338E+01
DAV: 24 -0.625274752574E+03 0.89904E+01 -0.34184E+01 996 0.353E+01 0.344E+01
DAV: 25 -0.624998084522E+03 0.27667E+00 -0.15824E+01 996 0.278E+01 0.384E+01
I'm doing 1x1x1 k-points. My INCAR is:
IBRION=2
NSW=100
PREC=med
LCHARG=F
LWAVE=F
EDIFFG=-0.01
An example output listing follows:
N E dE d eps ncg rms rms(c)
DAV: 1 0.159673026903E+05 0.15967E+05 -0.60831E+04 850 0.294E+03
DAV: 2 0.923387659527E+04 -0.67334E+04 -0.57703E+04 803 0.151E+03
DAV: 3 0.556498604359E+04 -0.36689E+04 -0.31910E+04 954 0.130E+03
DAV: 4 0.331061470126E+04 -0.22544E+04 -0.19414E+04 970 0.126E+03
DAV: 5 0.200959354767E+04 -0.13010E+04 -0.11520E+04 987 0.129E+03 0.154E+02
DAV: 6 0.241403013800E+04 0.40444E+03 -0.74231E+03 923 0.158E+03 0.614E+01
DAV: 7 0.535896872666E+03 -0.18781E+04 -0.18201E+04 963 0.184E+03 0.535E+01
DAV: 8 0.319986981357E+03 -0.21591E+03 -0.35492E+03 562 0.199E+03 0.466E+01
DAV: 9 -0.101825030215E+04 -0.13382E+04 -0.13550E+04 994 0.748E+02 0.124E+02
DAV: 10 -0.140271462518E+04 -0.38446E+03 -0.44150E+03 996 0.385E+02 0.152E+02
DAV: 11 -0.152241149621E+04 -0.11970E+03 -0.10365E+03 996 0.150E+02 0.168E+02
DAV: 12 -0.156922411900E+04 -0.46813E+02 -0.20275E+02 996 0.125E+02 0.175E+02
DAV: 13 -0.157302318700E+04 -0.37991E+01 -0.37082E+01 996 0.719E+01 0.177E+02
DAV: 14 -0.157916667474E+04 -0.61435E+01 -0.62497E+00 996 0.405E+01 0.177E+02
DAV: 15 -0.157057904564E+04 0.85876E+01 -0.83353E-01 994 0.153E+01 0.176E+02
DAV: 16 -0.170615586018E+04 -0.13558E+03 -0.15463E+01 964 0.196E+01 0.188E+02
DAV: 17 -0.159218815069E+04 0.11397E+03 -0.78862E+00 980 0.216E+01 0.181E+02
DAV: 18 -0.128293360530E+04 0.30925E+03 -0.11372E+02 916 0.466E+01 0.150E+02
DAV: 19 -0.773424785276E+03 0.50951E+03 -0.69972E+02 916 0.103E+02 0.757E+01
DAV: 20 -0.667849678649E+03 0.10558E+03 -0.33701E+02 980 0.775E+01 0.420E+01
DAV: 21 -0.666636751902E+03 0.12129E+01 -0.16997E+01 996 0.657E+01 0.417E+01
DAV: 22 -0.670482338037E+03 -0.38456E+01 -0.12301E+00 996 0.181E+01 0.428E+01
DAV: 23 -0.634265169401E+03 0.36217E+02 -0.41843E+01 980 0.288E+01 0.338E+01
DAV: 24 -0.625274752574E+03 0.89904E+01 -0.34184E+01 996 0.353E+01 0.344E+01
DAV: 25 -0.624998084522E+03 0.27667E+00 -0.15824E+01 996 0.278E+01 0.384E+01