Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?
WIEN2k_14.2 (Release 15/10/2014) Quad-Core AMD Opteron(tm) Processor 2378 Linux cluster Intel 11.1 compilers with mkl. The purpose of my computation is to compare predicted XPS spectra for Al 2p electon for different environments of the Al atom in the Al-P-O-H system. User: beginner! My first time using WEIN2k. Moderate amount of VASP work. Issue: ghostbands GGA-PBE, 48 atoms, K-mesh 6x6x4, no shift. Not spin-polarized. Initial cell and positions from relaxed GGA-PBE using VASP, same K-mesh. RMT from w2web StructGen (3% reduction) H 0.63 O 1.17 P 1.34 Al 1.72 RKmax 3.5 to get "effective RKmax" of 6.5 for O. rmt(min)*kmax = 3.50000 gmin = 11.11111 gmax = 20.00000 ------- metavar_v.in0 TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) NR2V IFFT (R2V) 64 120 108 1.00 1 min IFFT-parameters, enhancement factor, iprint --------- For default -6 Ry cutoff for core states, charge was leaking out of RMT sphere for P 2p states. Final iteration in metavar_v.outputst: 14 350 14 1.85E-07 1.884765E+00 -8.645384E-01 -8.645386E-01 1.72E-07 -1.67E-08 1.707034E-01 1.707034E-01 1S -153.17082 -153.17082 2S -12.78682 -12.78682 2P* -9.19366 -9.19366 2P -9.12626 -9.12626 3S -1.02668 -1.02668 3P* -0.40735 -0.40735 3P -0.40342 -0.40342 Cutoff set to -9.2 Ry. (Also tried leaving it at -6.0 Ry and touching .lcore. Similar results.) =============================================================== ---------------------------- Question ------------------------- =============================================================== With the original case.in1 file, had messages for the P atom, L=0: (All these messages are from the first run of LAPW2.) metavar_v.scf2_1: QTL-B VALUE .EQ. 4951.54243 in Band of energy -6.46139 ATOM= 2 L= 0 increased 0.3 to 2.3 in case.in1, now: QTL-B VALUE .EQ. 1347.97207 in Band of energy -4.71553 ATOM= 2 L= 0 increased it 4.3 QTL-B VALUE .EQ. 602.53449 in Band of energy -2.14697 ATOM= 2 L= 0 When I increased it to 6.3, no complaints. The initial scf run has completed with no warnings; the position minimization is still running. In the mailing list search, there are suggestions to increase the (upper) energy range to 1.3 or "even 2.0" Ry. That makes me worry about the fact that I had to increase it to a much larger value. Does this mean something is going wrong? ------------------------- End of question ------------------------------ The FAQ mentions the data from scf1, so here that is: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0002: OVERALL ENERGY PARAMETER IS -0.0732 OVERALL BASIS SET ON ATOM IS LAPW :E1_0002: E( 1)= -0.0732 APW+lo :E1_0002: E( 1)= -8.6799 E(BOTTOM)= -8.929 E(TOP)= -8.431 0 1 126 LOCAL ORBITAL :E0_0002: E( 0)= -0.7300 E(BOTTOM)= -1.251 E(TOP)= -200.000 2 -1 166 APW+lo :E0_0002: E( 0)= 6.3000 LOCAL ORBITAL The case.struct and case.in1 files follow below. Thanks, David olms...@berkeley.edu group of Mark Asta David Olmsted Assistant Research Engineer Materials Science and Engineering 210 Hearst Memorial Mining Building University of California Berkeley, CA 94720-1760 ================== case.struct =========================== metavar_v P 12 14_P21/n RELA 9.787912 18.527587 15.955713 90.000000 91.334564 90.000000 ATOM -1: X=0.40732795 Y=0.32651476 Z=0.28976316 MULT= 4 ISPLIT= 8 -1: X=0.59267205 Y=0.67348524 Z=0.71023684 -1: X=0.09267205 Y=0.82651476 Z=0.21023684 -1: X=0.90732795 Y=0.17348524 Z=0.78976316 Al NPT= 781 R0=0.00010000 RMT= 1.7200 Z: 13.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.90740105 Y=0.14392189 Z=0.17505642 MULT= 4 ISPLIT= 8 -2: X=0.09259895 Y=0.85607811 Z=0.82494358 -2: X=0.59259895 Y=0.64392189 Z=0.32494358 -2: X=0.40740105 Y=0.35607811 Z=0.67505642 P NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18051105 Y=0.17702773 Z=0.24558658 MULT= 4 ISPLIT= 8 -3: X=0.81948895 Y=0.82297227 Z=0.75441342 -3: X=0.31948895 Y=0.67702773 Z=0.25441342 -3: X=0.68051105 Y=0.32297227 Z=0.74558658 O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.87041860 Y=0.20768838 Z=0.00775131 MULT= 4 ISPLIT= 8 -4: X=0.12958140 Y=0.79231162 Z=0.99224869 -4: X=0.62958140 Y=0.70768838 Z=0.49224869 -4: X=0.37041860 Y=0.29231162 Z=0.50775131 O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.70101255 Y=0.20706922 Z=0.28467272 MULT= 4 ISPLIT= 8 -5: X=0.29898745 Y=0.79293078 Z=0.71532728 -5: X=0.79898745 Y=0.70706922 Z=0.21532728 -5: X=0.20101255 Y=0.29293078 Z=0.78467272 O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.87954320 Y=0.98599620 Z=0.16978428 MULT= 4 ISPLIT= 8 -6: X=0.12045680 Y=0.01400380 Z=0.83021572 -6: X=0.62045680 Y=0.48599620 Z=0.33021572 -6: X=0.37954320 Y=0.51400380 Z=0.66978428 O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.11471143 Y=0.44235098 Z=0.26980014 MULT= 4 ISPLIT= 8 -7: X=0.88528857 Y=0.55764902 Z=0.73019986 -7: X=0.38528857 Y=0.94235098 Z=0.23019986 -7: X=0.61471143 Y=0.05764902 Z=0.76980014 O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.45235906 Y=0.35662746 Z=0.06686154 MULT= 4 ISPLIT= 8 -8: X=0.54764094 Y=0.64337254 Z=0.93313846 -8: X=0.04764094 Y=0.85662746 Z=0.43313846 -8: X=0.95235906 Y=0.14337254 Z=0.56686154 O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.16438936 Y=0.54110395 Z=0.25722319 MULT= 4 ISPLIT= 8 -9: X=0.83561064 Y=0.45889605 Z=0.74277681 -9: X=0.33561064 Y=0.04110395 Z=0.24277681 -9: X=0.66438936 Y=0.95889605 Z=0.75722319 H NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 1.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.93237881 Y=0.43889172 Z=0.30403224 MULT= 4 ISPLIT= 8 -10: X=0.06762119 Y=0.56110828 Z=0.69596776 -10: X=0.56762119 Y=0.93889172 Z=0.19596776 -10: X=0.43237881 Y=0.06110828 Z=0.80403224 H NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 1.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.31557950 Y=0.33817070 Z=0.98607008 MULT= 4 ISPLIT= 8 -11: X=0.68442050 Y=0.66182930 Z=0.01392992 -11: X=0.18442050 Y=0.83817070 Z=0.51392992 -11: X=0.81557950 Y=0.16182930 Z=0.48607008 H NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 1.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.61281722 Y=0.31450880 Z=0.02582728 MULT= 4 ISPLIT= 8 -12: X=0.38718278 Y=0.68549120 Z=0.97417272 -12: X=0.88718278 Y=0.81450880 Z=0.47417272 -12: X=0.11281722 Y=0.18549120 Z=0.52582728 H NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 1.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 4 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 1 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.50000000 0 1 0 0.50000000 0 0-1 0.50000000 3 1 0 0 0.50000000 0-1 0 0.50000000 0 0 1 0.50000000 4 ============================ case.in1 ========================================= WFFIL EF=.1268392143 (WFFIL, WFPRI, ENFIL, SUPWF) 3.5 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -7.65 0.001 STOP 1 1 0.30 0.000 CONT 1 1 -4.81 0.001 STOP 1 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -8.83 0.001 STOP 1 0 -0.73 0.002 CONT 1 0 6.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 1 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0.30 1 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0.30 1 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0.30 1 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -12.2 1.5 250 emin / de (emax=Ef+de) / nband #red _______________________________________________ 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