[Wien] ghostBand error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed May 27 16:55:47 CEST 2015
The error says it is atom 5 (P) for an s-state at -8 Ry.
The in1c file for the 5th atom reads:
> 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 0.30 0.000 CONT 1
From this it is fairly clear, that there should NOT be any s-like P
state around -8 Ry (but there should be P-p states.
--------------------------
In fact, from the scf2 file for atom 5 we can see that there are 1.06
s-electrons around -7.7 Ry, but 3.03 e at -8.2 Ry:
> :QTL005: 1.1288 3.1537 0.0657 0.0044 1.0513 1.0512 1.0513 0.0139
> 0.0100 0.0163 0.0087 0.0167
> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low
Q-f-low E-f-low
> :EPL005: 1.0558 -7.7600 3.0283 -8.1877 0.0131 -1.2592
0.0014 -1.3533
> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi
E-f-hi
> :EPH005: 0.0730 -0.4387 0.1255 -0.2856 0.0526 -0.1265
0.0030 -0.1041
--------------------
Obviously, the appearance of these P-s states at -8 Ry is a "ghostband"
and it comes, because you try to describe the P-s states with an extra
LO in case.in1c. When you check case.scf1 (not provided), you will see
that the actual expansion energies for these two s-like orbitals
(regular APW and LO) are probably too close.
-------------------
Conclusion and solution: The P-s basis makes the problems.
So remove from ALL you P-atoms the s-LO and change the in1c file to:
0.30 3 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
On 05/27/2015 03:35 PM, Marzieh Gh wrote:
> Dear Prof.Blaha
> * I am running wien version 12 on a machine of type 8 cores with
> operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler
> ifort and math libraries cc.
> * The purpose of my calculations is to get quantity structure and optic.
> * I am running this case (KTiOPO4.struct) using this input
>
> KTiOPO4
> P LATTICE,NONEQUIV.ATOMS: 1633_Pna21
> MODE OF CALC=RELA unit=ang
> 24.214960 12.101811 20.061341 90.000000 90.000000 90.000000
> ATOM -1: X=0.37807000 Y=0.78060000 Z=0.68800000
> MULT= 4 ISPLIT= 8
> ATOM -1:X= 0.62193000 Y=0.21940000 Z=0.18800000
> ATOM -1:X= 0.12193000 Y=0.28060000 Z=0.18800000
> ATOM -1:X= 0.87807000 Y=0.71940000 Z=0.68800000
> K NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 19.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.10526000 Y=0.69900000 Z=0.93320000
> MULT= 4 ISPLIT= 8
> ATOM -2:X= 0.89474000 Y=0.30100000 Z=0.43320000
> ATOM -2:X= 0.39474000 Y=0.19900000 Z=0.43320000
> ATOM -2:X= 0.60526000 Y=0.80100000 Z=0.93320000
> K NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 19.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.37290000 Y=0.50010000 Z=0.99600000
> MULT= 4 ISPLIT= 8
> ATOM -3:X= 0.62710000 Y=0.49990000 Z=0.49600000
> ATOM -3:X= 0.12710000 Y=0.00010000 Z=0.49600000
> ATOM -3:X= 0.87290000 Y=0.99990000 Z=0.99600000
> Ti NPT= 781 R0=0.00005000 RMT= 1.6300 Z: 22.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.24658000 Y=0.26950000 Z=0.74836000
> MULT= 4 ISPLIT= 8
> ATOM -4:X= 0.75342000 Y=0.73050000 Z=0.24836000
> ATOM -4:X= 0.25342000 Y=0.76950000 Z=0.24836000
> ATOM -4:X= 0.74658000 Y=0.23050000 Z=0.74836000
> Ti NPT= 781 R0=0.00005000 RMT= 1.6300 Z: 22.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.49808000 Y=0.33630000 Z=0.73970000
> MULT= 4 ISPLIT= 8
> ATOM -5:X= 0.50192000 Y=0.66370000 Z=0.23970000
> ATOM -5:X= 0.00192000 Y=0.83630000 Z=0.23970000
> ATOM -5:X= 0.99808000 Y=0.16370000 Z=0.73970000
> P NPT= 781 R0=0.00010000 RMT= 1.3200 Z: 15.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.18079000 Y=0.50200000 Z=0.48720000
> MULT= 4 ISPLIT= 8
> ATOM -6:X= 0.81921000 Y=0.49800000 Z=0.98720000
> ATOM -6:X= 0.31921000 Y=0.00200000 Z=0.98720000
> ATOM -6:X= 0.68079000 Y=0.99800000 Z=0.48720000
> P NPT= 781 R0=0.00010000 RMT= 1.3200 Z: 15.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.22480000 Y=0.96530000 Z=0.35610000
> MULT= 4 ISPLIT= 8
> ATOM -7:X= 0.77520000 Y=0.03470000 Z=0.85610000
> ATOM -7:X= 0.27520000 Y=0.46530000 Z=0.85610000
> ATOM -7:X= 0.72480000 Y=0.53470000 Z=0.35610000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.22320000 Y=0.04130000 Z=0.60970000
> MULT= 4 ISPLIT= 8
> ATOM -8:X= 0.77680000 Y=0.95870000 Z=0.10970000
> ATOM -8:X= 0.27680000 Y=0.54130000 Z=0.10970000
> ATOM -8:X= 0.72320000 Y=0.45870000 Z=0.60970000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.48590000 Y=0.48670000 Z=0.84970000
> MULT= 4 ISPLIT= 8
> ATOM -9:X= 0.51410000 Y=0.51330000 Z=0.34970000
> ATOM -9:X= 0.01410000 Y=0.98670000 Z=0.34970000
> ATOM -9:X= 0.98590000 Y=0.01330000 Z=0.84970000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.51030000 Y=0.46570000 Z=0.61700000
> MULT= 4 ISPLIT= 8
> ATOM -10:X= 0.48970000 Y=0.53430000 Z=0.11700000
> ATOM -10:X= 0.98970000 Y=0.96570000 Z=0.11700000
> ATOM -10:X= 0.01030000 Y=0.03430000 Z=0.61700000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.40040000 Y=0.19860000 Z=0.72080000
> MULT= 4 ISPLIT= 8
> ATOM -11:X= 0.59960000 Y=0.80140000 Z=0.22080000
> ATOM -11:X= 0.09960000 Y=0.69860000 Z=0.22080000
> ATOM -11:X= 0.90040000 Y=0.30140000 Z=0.72080000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.59340000 Y=0.19300000 Z=0.75890000
> MULT= 4 ISPLIT= 8
> ATOM -12:X= 0.40660000 Y=0.80700000 Z=0.25890000
> ATOM -12:X= 0.90660000 Y=0.69300000 Z=0.25890000
> ATOM -12:X= 0.09340000 Y=0.30700000 Z=0.75890000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -13: X=0.11260000 Y=0.31060000 Z=0.45850000
> MULT= 4 ISPLIT= 8
> ATOM -13:X= 0.88740000 Y=0.68940000 Z=0.95850000
> ATOM -13:X= 0.38740000 Y=0.81060000 Z=0.95850000
> ATOM -13:X= 0.61260000 Y=0.18940000 Z=0.45850000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -14: X=0.11130000 Y=0.69180000 Z=0.51170000
> MULT= 4 ISPLIT= 8
> ATOM -14:X= 0.88870000 Y=0.30820000 Z=0.01170000
> ATOM -14:X= 0.38870000 Y=0.19180000 Z=0.01170000
> ATOM -14:X= 0.61130000 Y=0.80820000 Z=0.51170000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -15: X=0.25250000 Y=0.54020000 Z=0.37180000
> MULT= 4 ISPLIT= 8
> ATOM -15:X= 0.74750000 Y=0.45980000 Z=0.87180000
> ATOM -15:X= 0.24750000 Y=0.04020000 Z=0.87180000
> ATOM -15:X= 0.75250000 Y=0.95980000 Z=0.37180000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -16: X=0.25280000 Y=0.46190000 Z=0.60080000
> MULT= 4 ISPLIT= 8
> ATOM -16:X= 0.74720000 Y=0.53810000 Z=0.10080000
> ATOM -16:X= 0.24720000 Y=0.96190000 Z=0.10080000
> ATOM -16:X= 0.75280000 Y=0.03810000 Z=0.60080000
> O NPT= 781 R0=0.00010000 RMT= 1.4600 Z: 8.0
> 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 0.50000000
> 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 0.00000000
> 4
>
> case .in1c :
>
> WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)
> 7.00 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 -2.30 0.002 CONT 1
> 0 0.30 0.000 CONT 1
> 1 -1.08 0.002 CONT 1
> 1 0.30 0.000 CONT 1
> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 -2.30 0.002 CONT 1
> 0 0.30 0.000 CONT 1
> 1 -1.08 0.002 CONT 1
> 1 0.30 0.000 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 1
> 0 -4.30 0.001 STOP 1
> 1 -2.54 0.002 CONT 1
> 1 0.30 0.000 CONT 1
> 2 0.30 0.005 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 0 0.30 0.000 CONT 1
> 0 -4.30 0.001 STOP 1
> 1 -2.54 0.002 CONT 1
> 1 0.30 0.000 CONT 1
> 2 0.30 0.005 CONT 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 0.30 0.000 CONT 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 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 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
> K-VECTORS FROM UNIT:4 -12.5 2.5 997 emin/emax/nband
> *
> *
> * Certainly give things like XC potential = GGA, rkmax = 5.5, size of
> k-mesh = 2*4*2) and these commands :" run_lapw -ec 0.0001 -cc 0.001
> -in1new 2 -p" from w2web
>
> Error in LAPW2
> 'l2main' - QTL-B.GT.15., Ghostbands,
> error: command /usr/local/codes/WIEN2k12/v12.1/lapw2cpara -c
> lapw2.def failed
>
> * The program stops at lapw2 by ghostBand error
> case.dayfile:
>
>
> Calculating KTP-ESeprt9.5-in1new-CONT in
> /home/nano/WIEN2k/94/KTP-2/KTP-ESeprt9.5-in1new-CONT
> on localhost.localdomain with PID 17056
> using WIEN2k_12.1 (Release 22/7/2012) in /usr/local/codes/WIEN2k12/v12.1
>
>
> start (Mon May 25 16:26:14 IRDT 2015) with lapw0 (100/99 to go)
>
> cycle 1 (Mon May 25 16:26:14 IRDT 2015) (100/99 to go)
>
>> lapw0 -p (16:26:14) starting parallel lapw0 at Mon May 25 16:26:14 IRDT 2015
> -------- .machine0 : 2 processors
> 14.924u 1.072s 0:18.00 88.8% 0+0k 0+12696io 0pf+0w
>> lapw1 -p -c (16:26:32) starting parallel lapw1 at Mon May 25 16:26:32 IRDT 2015
> -> starting parallel LAPW1 jobs at Mon May 25 16:26:32 IRDT 2015
> running LAPW1 in parallel mode (using .machines)
> 2 number_of_parallel_jobs
> localhost localhost(1) localhost(1) 355.249u 0.516s 5:59.61
> 98.9% 0+0k 0+139976io 0pf+0w
> Summary of lapw1para:
> localhost k=0 user=1 wallclock=415.249
> 356.020u 0.859s 6:00.74 98.9% 0+0k 0+140408io 0pf+0w
>> lapw2 -p -c (16:32:33) running LAPW2 in parallel mode
> localhost
> localhost 10.201u 0.555s 0:11.30 95.1% 0+0k 0+28872io 0pf+0w
> Summary of lapw2para:
> localhost user=0 wallclock=33.3
> ** LAPW2 crashed!
> 10.347u 0.744s 0:12.74 86.9% 0+0k 0+34168io 0pf+0w
> error: command /usr/local/codes/WIEN2k12/v12.1/lapw2cpara -c
> lapw2.def failed
>
>> stop error
> *
> *
> * This is the bottom of the scf2_1 file .
> *
> :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
> :POS005: ATOM -5 POSITION = 0.49808 0.33630 0.73970 MULTIPLICITY =
> 4 ZZ= 15.000 P
>
> LMMAX 49
> LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3
> 1 3 2 -3 2 3 3 -3 3 4 0
> 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5
> 2 5 3 -5 3 5 4 -5 4 5 5
>
> -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
>
> :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 4.353638
> :PCS005: PARTIAL CHARGES SPHERE = 5
> S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> :QTL005: 1.1288 3.1537 0.0657 0.0044 1.0513 1.0512 1.0513 0.0139
> 0.0100 0.0163 0.0087 0.0167
> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
> :EPL005: 1.0558 -7.7600 3.0283 -8.1877 0.0131 -1.2592 0.0014 -1.3533
> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
> :EPH005: 0.0730 -0.4387 0.1255 -0.2856 0.0526 -0.1265 0.0030 -0.1041
>
> QXX QXY QYY QZZ UP TO R
>
> :VZZ005: 0.00766 0.25364 0.01103 -0.01869 1.320
>
>
>
>
> :POS006: ATOM -6 POSITION = 0.18079 0.50200 0.48720 MULTIPLICITY =
> 4 ZZ= 15.000 P
>
> LMMAX 49
> LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3
> 1 3 2 -3 2 3 3 -3 3 4 0
> 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5
> 2 5 3 -5 3 5 4 -5 4 5 5
>
> -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
>
> :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 4.352262
> :PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
> :QTL006: 1.1282 3.1527 0.0659 0.0045 1.0503 1.0521 1.0502 0.0128
> 0.0101 0.0168 0.0166 0.0095
> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low
> :EPL006: 1.0555 -7.7638 3.0284 -8.1863 0.0132 -1.2579 0.0014 -1.3535
> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
> :EPH006: 0.0728 -0.4484 0.1243 -0.2894 0.0527 -0.1253 0.0031 -0.1008
>
> QXX QXY QYY QZZ UP TO R
>
> :VZZ006: 0.18942 0.23689 -0.40221 0.21280 1.320
>
>
>
>
>
>
>
>
> QTL-B VALUE .EQ. 7462.38602 in Band of energy -8.12345 ATOM= 5 L= 0
> Check for ghostbands or EIGENVALUES BELOW XX messages
> Adjust your Energy-parameters for this ATOM and L (or use -in1new
> switch), check RMTs !!!
>
>
> :WARN : QTL-B value eq.7462.39 in Band of energy -8.12345 ATOM= 5 L= 0
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
> I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ
> pages, but I couldn't solve my problem that way.
>
> Please help me
>
> Best regards,
>
>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
More information about the Wien
mailing list