Thanks for the kind instruction. I already fixed the structure problem, and it seems fine right now after initialization. But when I tried to run the SCF, I encountered another problem with error file like this:
Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' - filename: LiCoO2.vspup 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. I also attached my structure file here: LiCoO2 R LATTICE,NONEQUIV.ATOMS: 3166_R-3m MODE OF CALC=RELA unit=ang 5.310133 5.310133 26.550663 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Li NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 3.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Co NPT= 781 R0=0.00005000 RMT= 1.9400 Z: 27.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24000000 Y=0.24000000 Z=0.24000000 MULT= 2 ISPLIT= 4 -3: X=0.76000000 Y=0.76000000 Z=0.76000000 O NPT= 781 R0=0.00010000 RMT= 1.6700 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 Can any one give me any hint for that error? Thanks a lot and Best regards, On Sun, Aug 24, 2014 at 11:32 AM, Gavin Abo <gs...@crimson.ua.edu> wrote: > Looks to me that your atomic positions are in the hexagonal setting, > when they need to be in the rhombohedral setting [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html] > and your hexagonal lattice constants seem fine. > > > On 8/24/2014 11:01 AM, Minghao Zhang wrote: > > Hi all, > > *I encountered a problem while I run the initialization process for > LiCoO2 structure through w2web.* > > *Here is my structure file:* > > LiCoO2 > > R LATTICE,NONEQUIV.ATOMS: 3166_R-3m > > MODE OF CALC=RELA unit=ang > > 5.310133 5.310133 26.550663 90.000000 90.000000120.000000 > > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 1 ISPLIT= 4 > Li NPT= 781 R0=0.00010000 RMT= 1.0100 Z: 3.0 > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -2: X=0.00000001 Y=0.00000000 Z=0.50000000 > MULT= 3 ISPLIT= 4 > -2: X=0.00000000 Y=0.50000000 Z=0.00000001 > -2: X=0.50000000 Y=0.00000001 Z=0.00000000 > Co NPT= 781 R0=0.00005000 RMT= 1.3000 Z: 27.0 > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -3: X=0.00000000 Y=0.00000000 Z=0.24000000 > MULT= 6 ISPLIT= 8 > -3: X=0.00000000 Y=0.00000000 Z=0.76000000 > -3: X=0.00000000 Y=0.24000000 Z=0.00000000 > -3: X=0.00000000 Y=0.76000000 Z=0.00000000 > -3: X=0.24000000 Y=0.00000000 Z=0.00000000 > -3: X=0.76000000 Y=0.00000000 Z=0.00000000 > O NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 8.0 > > LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 1.0000000 0.0000000 0.0000000 > 12 NUMBER OF SYMMETRY OPERATIONS > -1 0 0 0.00000000 > 0-1 0 0.00000000 > 0 0-1 0.00000000 > 1 > -1 0 0 0.00000000 > 0 0-1 0.00000000 > 0-1 0 0.00000000 > 2 > 0-1 0 0.00000000 > -1 0 0 0.00000000 > 0 0-1 0.00000000 > 3 > 0 0-1 0.00000000 > -1 0 0 0.00000000 > 0-1 0 0.00000000 > 4 > 0-1 0 0.00000000 > 0 0-1 0.00000000 > -1 0 0 0.00000000 > 5 > 0 0-1 0.00000000 > 0-1 0 0.00000000 > -1 0 0 0.00000000 > 6 > 0 0 1 0.00000000 > 0 1 0 0.00000000 > 1 0 0 0.00000000 > 7 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 1 0 0 0.00000000 > 8 > 0 0 1 0.00000000 > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 9 > 0 1 0 0.00000000 > 1 0 0 0.00000000 > 0 0 1 0.00000000 > 10 > 1 0 0 0.00000000 > 0 0 1 0.00000000 > 0 1 0 0.00000000 > 11 > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 12 > > *I set the RMT value automatically with 0% reduce. Everything is fine > until I did the lstart initialization. If I set a higher cutoff energy > between -6Ry~-10Ry, it always warn me that some of the atom core level > leakage like following:* > > SELECT XCPOT: > recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) > 5: LSDA > 11: WC-GGA (Wu-Cohen 2006) > 19: PBEsol-GGA (Perdew etal. 2008) > SELECT ENERGY to separate core and valence states: > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > ALTERNATIVELY: specify charge localization > (between 0.97 and 1.0) to select core state > > :WARNING: 0.106 Co CORE electrons leak out of MT-sphere !!!! > :WARNING: touch .lcore and run scf-cycle with core density superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > :WARNING: ORBITAL: 3S -7.621 -7.378 > > :WARNING: 0.011 O CORE electrons leak out of MT-sphere !!!! > :WARNING: touch .lcore and run scf-cycle with core density superposition > :WARNING: Or: rerun lstart with lower E-core separation energy > LSTART ENDS > 0.212u 0.056s 0:00.31 83.8% 0+0k 0+0io 0pf+0w > > *But if I further lower down the cutoff energy, like -11 or -10.5 it > will give the error like following:* > > SELECT XCPOT: > recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) > 5: LSDA > 11: WC-GGA (Wu-Cohen 2006) > 19: PBEsol-GGA (Perdew etal. 2008) > SELECT ENERGY to separate core and valence states: > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > ALTERNATIVELY: specify charge localization > (between 0.97 and 1.0) to select core state > SELECT ENERGY to separate core and valence states: > recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) > ALTERNATIVELY: specify charge localization > (between 0.97 and 1.0) to select core state > forrtl: severe (24): end-of-file during read, unit -4, file stdin > Image PC Routine Line Source > lstart 00000000004AD8FD Unknown Unknown Unknown > lstart 00000000004AC405 Unknown Unknown Unknown > lstart 000000000045B510 Unknown Unknown Unknown > lstart 0000000000426E6F Unknown Unknown Unknown > lstart 00000000004266A2 Unknown Unknown Unknown > lstart 000000000043FB9B Unknown Unknown Unknown > lstart 000000000043D6EA Unknown Unknown Unknown > lstart 000000000040F6B2 MAIN__ 67 lstart.f > lstart 000000000040316C Unknown Unknown Unknown > libc.so.6 0000003200A1D9C4 Unknown Unknown Unknown > lstart 0000000000403079 Unknown Unknown Unknown > 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > error: command /home1/02212/miz016/src/WIENROOT/lstart lstart.def failed > > *Can any one give a hint to deal with this kind of problem?* > > Thanks in advance and Best regards, > > > -- > Minghao, Zhang, Graduate Student. > Department of NanoEngineering > University of California, San Diego > SME Building, room 242C > 9500 Gilman Drive > La Jolla, CA 92093 > Cell: 858-956-9058 > e-mail: miz...@eng.ucsd.edu <kjcarr...@ucsd.edu> > Group website: http://ne.ucsd.edu/smeng/ > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: miz...@eng.ucsd.edu <kjcarr...@ucsd.edu> Group website: http://ne.ucsd.edu/smeng/
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html