No, look at your RMT, they are a factor of two too small. On Aug 24, 2014 12:23 PM, "Minghao Zhang" <miz...@eng.ucsd.edu> wrote:
> My structure unit is indeed au although it read in ang in the structure > file. I think this is a common situation when we use the w2web interface to > generate the struct.file. There has to be other problem. > > Check this link from wien2k site for the unit information: > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.html > > Thanks any way. > > > On Sun, Aug 24, 2014 at 10:05 AM, Laurence Marks <l-ma...@northwestern.edu > > wrote: > >> Your structure is wrong, the lattice constants are always in au. Hence >> your RMT's are anomalously small and everything has gone wrong;. >> >> >> On Sun, Aug 24, 2014 at 12:01 PM, Minghao Zhang <miz...@eng.ucsd.edu> >> 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/ >>> >> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> Corrosion in 4D: MURI4D.numis.northwestern.edu >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> >> _______________________________________________ >> 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/ >
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