Hi Laurence Marks:
Thanks for your suggestions. Yes, when the Ry is set to be 1.0,
there is no electrons leak out of MT-sphere. all the electron are
in the core. but the calculation stop in the LAWP1. The error
information, the .in1 file, and scf1 file are below.
Error in LAPW1
Cholesky INFO = 6579
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 10 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -92.43 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -79.75 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -10.57 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -6.87 0.001 STOP 1
2 -1.09 0.002 CONT 1
2 0.30 0.000 CONT 1
0.30 10 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -92.43 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -79.75 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -10.57 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -6.87 0.001 STOP 1
2 -1.09 0.002 CONT 1
2 0.30 0.000 CONT 1
0.30 10 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -92.43 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -79.75 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -10.57 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -6.87 0.001 STOP 1
2 -1.09 0.002 CONT 1
2 0.30 0.000 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -152.84 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -12.46 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -152.84 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -12.46 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -152.84 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -12.46 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -152.84 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -12.46 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -152.84 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -12.46 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -152.84 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -12.46 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -152.84 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -12.46 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -152.84 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -12.46 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -152.84 0.001 STOP 1
0 0.30 0.000 CONT 1
0 -12.46 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -37.54 0.001 STOP 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -11.0 1.5 878 emin / de (emax=Ef+de) / nband
#red
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1
:e__0001: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)= 0.3000
APW+lo
:E0_0001: E( 0)= -91.8880 E(BOTTOM)= -91.888 E(TOP)= -91.888 2 2
148
LOCAL ORBITAL
:E1_0001: E( 1)= 0.3000
APW+lo
:E1_0001: E( 1)= -79.8627 E(BOTTOM)= -79.863 E(TOP)= -79.863 0 0
116
LOCAL ORBITAL
:E0_0001: E( 0)= 0.3000
APW+lo
:E0_0001: E( 0)= -10.1283 E(BOTTOM)= -10.559 E(TOP)= -9.697 2 3
143
LOCAL ORBITAL
:E1_0001: E( 1)= 0.3000
APW+lo
:E1_0001: E( 1)= -6.5401 E(BOTTOM)= -7.162 E(TOP)= -5.918 1 2
160
LOCAL ORBITAL
:E2_0001: E( 2)= -0.6385 E(BOTTOM)= -1.642 E(TOP)= 0.365 0 1
198
APW+lo
:E2_0001: E( 2)= 0.7000
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2
:e__0002: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)= 0.3000
APW+lo
:E0_0002: E( 0)= -91.8761 E(BOTTOM)= -91.876 E(TOP)= -91.876 2 2
156
LOCAL ORBITAL
:E1_0002: E( 1)= 0.3000
APW+lo
:E1_0002: E( 1)= -79.8509 E(BOTTOM)= -79.851 E(TOP)= -79.851 0 0
114
LOCAL ORBITAL
:E0_0002: E( 0)= 0.3000
APW+lo
:E0_0002: E( 0)= -10.1119 E(BOTTOM)= -10.542 E(TOP)= -9.682 2 3
139
LOCAL ORBITAL
:E1_0002: E( 1)= 0.3000
APW+lo
:E1_0002: E( 1)= -6.5231 E(BOTTOM)= -7.144 E(TOP)= -5.903 1 2
164
LOCAL ORBITAL
:E2_0002: E( 2)= -0.6205 E(BOTTOM)= -1.621 E(TOP)= 0.380 0 1
200
APW+lo
:E2_0002: E( 2)= 0.7000
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga3
:e__0003: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)= 0.3000
APW+lo
:E0_0003: E( 0)= -91.9103 E(BOTTOM)= -91.910 E(TOP)= -91.910 2 2
156
LOCAL ORBITAL
:E1_0003: E( 1)= 0.3000
APW+lo
:E1_0003: E( 1)= -79.8848 E(BOTTOM)= -79.885 E(TOP)= -79.885 0 0
113
LOCAL ORBITAL
:E0_0003: E( 0)= 0.3000
APW+lo
:E0_0003: E( 0)= -10.1598 E(BOTTOM)= -10.593 E(TOP)= -9.727 2 3
145
LOCAL ORBITAL
:E1_0003: E( 1)= 0.3000
APW+lo
:E1_0003: E( 1)= -6.5729 E(BOTTOM)= -7.198 E(TOP)= -5.948 1 2
160
LOCAL ORBITAL
:E2_0003: E( 2)= -0.6733 E(BOTTOM)= -1.682 E(TOP)= 0.335 0 1
199
APW+lo
:E2_0003: E( 2)= 0.7000
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 1
:e__0004: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0004: E( 0)= 0.3000
APW+lo
:E0_0004: E( 0)= -12.5569 E(BOTTOM)= -15.261 E(TOP)= -9.853 1 2
14127
LOCAL ORBITAL
:E0_0004: E( 0)= 0.7000
LOCAL ORBITAL
:E0_0004: E( 0)= -12.5569 E(BOTTOM)= -15.261 E(TOP)= -9.853 1 2
372
LOCAL ORBITAL
:E1_0004: E( 1)= 0.3000
APW+lo
:E1_0004: E( 1)= -8.9080 E(BOTTOM)= -11.170 E(TOP)= -6.646 0 1
332
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 2
:e__0005: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0005: E( 0)= 0.3000
APW+lo
:E0_0005: E( 0)= -12.4943 E(BOTTOM)= -15.194 E(TOP)= -9.794 1 2
14132
LOCAL ORBITAL
:E0_0005: E( 0)= 0.7000
LOCAL ORBITAL
:E0_0005: E( 0)= -12.4943 E(BOTTOM)= -15.194 E(TOP)= -9.794 1 2
369
LOCAL ORBITAL
:E1_0005: E( 1)= 0.3000
APW+lo
:E1_0005: E( 1)= -8.8470 E(BOTTOM)= -11.104 E(TOP)= -6.590 0 1
325
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 3
:e__0006: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0006: E( 0)= 0.3000
APW+lo
:E0_0006: E( 0)= -12.2815 E(BOTTOM)= -14.968 E(TOP)= -9.595 1 2
14151
LOCAL ORBITAL
:E0_0006: E( 0)= 0.7000
LOCAL ORBITAL
:E0_0006: E( 0)= -12.2815 E(BOTTOM)= -14.968 E(TOP)= -9.595 1 2
366
LOCAL ORBITAL
:E1_0006: E( 1)= 0.3000
APW+lo
:E1_0006: E( 1)= -8.6393 E(BOTTOM)= -10.883 E(TOP)= -6.396 0 1
328
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 4
:e__0007: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0007: E( 0)= 0.3000
APW+lo
:E0_0007: E( 0)= -12.3341 E(BOTTOM)= -15.024 E(TOP)= -9.644 1 2
14149
LOCAL ORBITAL
:E0_0007: E( 0)= 0.7000
LOCAL ORBITAL
:E0_0007: E( 0)= -12.3341 E(BOTTOM)= -15.024 E(TOP)= -9.644 1 2
370
LOCAL ORBITAL
:E1_0007: E( 1)= 0.3000
APW+lo
:E1_0007: E( 1)= -8.6905 E(BOTTOM)= -10.937 E(TOP)= -6.444 0 1
320
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 5
:e__0008: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0008: E( 0)= 0.3000
APW+lo
:E0_0008: E( 0)= -12.3791 E(BOTTOM)= -15.072 E(TOP)= -9.686 1 2
14147
LOCAL ORBITAL
:E0_0008: E( 0)= 0.7000
LOCAL ORBITAL
:E0_0008: E( 0)= -12.3791 E(BOTTOM)= -15.072 E(TOP)= -9.686 1 2
372
LOCAL ORBITAL
:E1_0008: E( 1)= 0.3000
APW+lo
:E1_0008: E( 1)= -8.7344 E(BOTTOM)= -10.984 E(TOP)= -6.485 0 1
320
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 6
:e__0009: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0009: E( 0)= 0.3000
APW+lo
:E0_0009: E( 0)= -12.2951 E(BOTTOM)= -14.983 E(TOP)= -9.608 1 2
14160
LOCAL ORBITAL
:E0_0009: E( 0)= 0.7000
LOCAL ORBITAL
:E0_0009: E( 0)= -12.2951 E(BOTTOM)= -14.983 E(TOP)= -9.608 1 2
377
LOCAL ORBITAL
:E1_0009: E( 1)= 0.3000
APW+lo
:E1_0009: E( 1)= -8.6524 E(BOTTOM)= -10.897 E(TOP)= -6.408 0 1
326
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 7
:e__0010: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0010: E( 0)= 0.3000
APW+lo
:E0_0010: E( 0)= -12.2732 E(BOTTOM)= -14.959 E(TOP)= -9.587 1 2
14149
LOCAL ORBITAL
:E0_0010: E( 0)= 0.7000
LOCAL ORBITAL
:E0_0010: E( 0)= -12.2732 E(BOTTOM)= -14.959 E(TOP)= -9.587 1 2
362
LOCAL ORBITAL
:E1_0010: E( 1)= 0.3000
APW+lo
:E1_0010: E( 1)= -8.6310 E(BOTTOM)= -10.874 E(TOP)= -6.388 0 1
324
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 8
:e__0011: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0011: E( 0)= 0.3000
APW+lo
:E0_0011: E( 0)= -12.3063 E(BOTTOM)= -14.994 E(TOP)= -9.618 1 2
14150
LOCAL ORBITAL
:E0_0011: E( 0)= 0.7000
LOCAL ORBITAL
:E0_0011: E( 0)= -12.3063 E(BOTTOM)= -14.994 E(TOP)= -9.618 1 2
367
LOCAL ORBITAL
:E1_0011: E( 1)= 0.3000
APW+lo
:E1_0011: E( 1)= -8.6634 E(BOTTOM)= -10.908 E(TOP)= -6.418 0 1
323
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P 9
:e__0012: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0012: E( 0)= 0.3000
APW+lo
:E0_0012: E( 0)= -12.5094 E(BOTTOM)= -15.211 E(TOP)= -9.808 1 2
14134
LOCAL ORBITAL
:E0_0012: E( 0)= 0.7000
LOCAL ORBITAL
:E0_0012: E( 0)= -12.5094 E(BOTTOM)= -15.211 E(TOP)= -9.808 1 2
373
LOCAL ORBITAL
:E1_0012: E( 1)= 0.3000
APW+lo
:E1_0012: E( 1)= -8.8617 E(BOTTOM)= -11.120 E(TOP)= -6.603 0 1
328
LOCAL ORBITAL
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1
:e__0013: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0013: E( 0)= 0.3000
APW+lo
:E0_0013: E( 0)= -37.0909 E(BOTTOM)= -37.102 E(TOP)= -37.080 0 1
142
LOCAL ORBITAL
:E1_0013: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2
:e__0014: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0014: E( 0)= 0.3000
APW+lo
:E0_0014: E( 0)= -36.9551 E(BOTTOM)= -36.966 E(TOP)= -36.944 0 1
156
LOCAL ORBITAL
:E1_0014: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 3
:e__0015: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0015: E( 0)= 0.3000
APW+lo
:E0_0015: E( 0)= -37.6005 E(BOTTOM)= -37.612 E(TOP)= -37.589 0 0
106
LOCAL ORBITAL
:E1_0015: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 4
:e__0016: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0016: E( 0)= 0.3000
APW+lo
:E0_0016: E( 0)= -36.9564 E(BOTTOM)= -36.967 E(TOP)= -36.945 0 1
155
LOCAL ORBITAL
:E1_0016: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 5
:e__0017: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0017: E( 0)= 0.3000
APW+lo
:E0_0017: E( 0)= -37.0625 E(BOTTOM)= -37.074 E(TOP)= -37.051 0 1
144
LOCAL ORBITAL
:E1_0017: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 6
:e__0018: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0018: E( 0)= 0.3000
APW+lo
:E0_0018: E( 0)= -37.4338 E(BOTTOM)= -37.445 E(TOP)= -37.423 0 1
112
LOCAL ORBITAL
:E1_0018: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 7
:e__0019: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0019: E( 0)= 0.3000
APW+lo
:E0_0019: E( 0)= -37.2404 E(BOTTOM)= -37.252 E(TOP)= -37.229 0 1
129
LOCAL ORBITAL
:E1_0019: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 8
:e__0020: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0020: E( 0)= 0.3000
APW+lo
:E0_0020: E( 0)= -36.9659 E(BOTTOM)= -36.977 E(TOP)= -36.955 0 1
152
LOCAL ORBITAL
:E1_0020: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 9
:e__0021: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0021: E( 0)= 0.3000
APW+lo
:E0_0021: E( 0)= -37.1628 E(BOTTOM)= -37.174 E(TOP)= -37.152 0 1
137
LOCAL ORBITAL
:E1_0021: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 10
:e__0022: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0022: E( 0)= 0.3000
APW+lo
:E0_0022: E( 0)= -37.0281 E(BOTTOM)= -37.039 E(TOP)= -37.017 0 1
148
LOCAL ORBITAL
:E1_0022: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 11
:e__0023: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0023: E( 0)= 0.3000
APW+lo
:E0_0023: E( 0)= -37.3543 E(BOTTOM)= -37.365 E(TOP)= -37.343 0 1
112
LOCAL ORBITAL
:E1_0023: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 12
:e__0024: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0024: E( 0)= 0.3000
APW+lo
:E0_0024: E( 0)= -37.4776 E(BOTTOM)= -37.489 E(TOP)= -37.466 0 1
100
LOCAL ORBITAL
:E1_0024: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 13
:e__0025: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0025: E( 0)= 0.3000
APW+lo
:E0_0025: E( 0)= -36.9627 E(BOTTOM)= -36.974 E(TOP)= -36.952 0 1
156
LOCAL ORBITAL
:E1_0025: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 14
:e__0026: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0026: E( 0)= 0.3000
APW+lo
:E0_0026: E( 0)= -37.1537 E(BOTTOM)= -37.165 E(TOP)= -37.143 0 1
134
LOCAL ORBITAL
:E1_0026: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 15
:e__0027: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0027: E( 0)= 0.3000
APW+lo
:E0_0027: E( 0)= -36.9612 E(BOTTOM)= -36.972 E(TOP)= -36.950 0 1
156
LOCAL ORBITAL
:E1_0027: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 16
:e__0028: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0028: E( 0)= 0.3000
APW+lo
:E0_0028: E( 0)= -36.9585 E(BOTTOM)= -36.970 E(TOP)= -36.947 0 1
156
LOCAL ORBITAL
:E1_0028: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 17
:e__0029: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0029: E( 0)= 0.3000
APW+lo
:E0_0029: E( 0)= -37.1484 E(BOTTOM)= -37.160 E(TOP)= -37.137 0 1
138
LOCAL ORBITAL
:E1_0029: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 18
:e__0030: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0030: E( 0)= 0.3000
APW+lo
:E0_0030: E( 0)= -37.1139 E(BOTTOM)= -37.125 E(TOP)= -37.103 0 1
142
LOCAL ORBITAL
:E1_0030: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 19
:e__0031: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0031: E( 0)= 0.3000
APW+lo
:E0_0031: E( 0)= -37.6450 E(BOTTOM)= -37.656 E(TOP)= -37.634 0 0
114
LOCAL ORBITAL
:E1_0031: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 20
:e__0032: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0032: E( 0)= 0.3000
APW+lo
:E0_0032: E( 0)= -36.9508 E(BOTTOM)= -36.962 E(TOP)= -36.940 0 1
154
LOCAL ORBITAL
:E1_0032: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 21
:e__0033: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0033: E( 0)= 0.3000
APW+lo
:E0_0033: E( 0)= -36.9504 E(BOTTOM)= -36.961 E(TOP)= -36.939 0 1
153
LOCAL ORBITAL
:E1_0033: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 22
:e__0034: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0034: E( 0)= 0.3000
APW+lo
:E0_0034: E( 0)= -37.2010 E(BOTTOM)= -37.212 E(TOP)= -37.190 0 1
129
LOCAL ORBITAL
:E1_0034: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 23
:e__0035: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0035: E( 0)= 0.3000
APW+lo
:E0_0035: E( 0)= -37.0649 E(BOTTOM)= -37.076 E(TOP)= -37.054 0 1
143
LOCAL ORBITAL
:E1_0035: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 24
:e__0036: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0036: E( 0)= 0.3000
APW+lo
:E0_0036: E( 0)= -37.3137 E(BOTTOM)= -37.325 E(TOP)= -37.302 0 1
111
LOCAL ORBITAL
:E1_0036: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 25
:e__0037: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0037: E( 0)= 0.3000
APW+lo
:E0_0037: E( 0)= -37.4168 E(BOTTOM)= -37.428 E(TOP)= -37.406 0 1
109
LOCAL ORBITAL
:E1_0037: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 26
:e__0038: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0038: E( 0)= 0.3000
APW+lo
:E0_0038: E( 0)= -36.9991 E(BOTTOM)= -37.010 E(TOP)= -36.988 0 1
152
LOCAL ORBITAL
:E1_0038: E( 1)= 0.3000
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 27
:e__0039: OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0039: E( 0)= 0.3000
APW+lo
:E0_0039: E( 0)= -36.9594 E(BOTTOM)= -36.971 E(TOP)= -36.948 0 1
155
LOCAL ORBITAL
:E1_0039: E( 1)= 0.3000
APW+lo
Laurence Marks wrote on 2014-03-14:
> An alternative approach (not well documented in UG, perhaps not
> documented at all) with lstart is to use a number between 0.97 and
> 1.0
> rather than an energy, e.g.
> x lstart
> SELECT XCPOT:
> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
> 5: LSDA
> 11: WC-GGA (Wu-Cohen 2006)
> 19: PBEsol-GGA (Perdew etal. 2008)
> 19
> 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
> .99
> LSTART ENDS
> I use this sometimes, then look in case.outputst, case.in1_st to see
> which states have gone into the core.
> On Fri, Mar 14, 2014 at 8:07 AM, Jinjan Ren <r...@uni-muenster.de>
> wrote:
> > Dear Peter Blaha:
> > Thank you very much for your email! What I have done is
> > first xnn,
> > x sgroup, select yes to accept the proposed C-centered
> > monoclinic
> > structure; and then x symmetry, copy struct_st, and
> > finally x
> > lstart .
> > When I set default -6, yes it show the same as you
> > wrote. But when
> > I set the Ry value from -10 to -12, it always show the
> > information
> > below. there is still CORE electrons leak out of
> > MT-sphere.
> > Best,
> > Jinjun Ren
> > 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: 0.117 P 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
> > Peter Blaha wrote on 2014-03-14:
> >> I hope that after
> >> x cif2struct
> >> you run
> >> setrmt case; copied the new struct file and
> >> x sgroup
> >> accepting the proposed C-centered monoclinic structure.
> >> instgen
> >> Then try: x lstart
> >> when you specify -13.5 Ry it does not continue, but repeats the
> >> question again, because lstart thinks this is an input error.
> >> So you can't run lstart with -13.5 Ry.
> >> When you run with the default -6 it tells you (among others ...):
> >> :WARNING: ORBITAL: 3S -10.873 -10.872 for Ga
> >> :WARNING: ORBITAL: 3P* -7.433 -7.432
> >> :WARNING: ORBITAL: 3P -7.167 -7.165
> >> and
> >> :WARNING: ORBITAL: 2P* -9.172 -9.141 for P
> >> :WARNING: ORBITAL: 2P -9.104 -9.074
> >> So "natural" energies are either -8.0 (only Ga 3p), -10. (also P
> >> 2p)
> >> or
> >> -11. (also Ga 3s).
> >> And -10. or -11. does not give any leakage.
> >> On 03/14/2014 10:40 AM, Jinjan Ren wrote:
> >> >Dear Wien2k user:
> >> > When I set the Ry value from -6 to -13.5 in the wien2k
> >> > calculation of Ga(PO3)3, there is always CORE electrons leak
> >> > out
> >> > of MT-sphere. The .in1_st file is below. And the structure file
> >> > is enclosed. since in the space group of wien2k, there is no
> >> >C1c1(9), I
> >> > select Bb(9), and exchange all the values of a and c axis
> >> >(including the a,
> >> > c and the angle alfa, gamma in cell and the atomic parameters),
> >> >. Thanks a
> >> > lot!
> >> >Best,
> >> >Jinjun
> >> > 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> >> > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> >> >APW/LAPW)
> >> > 1 0.30 0.000 CONT 1
> >> > 1 -6.87 0.001 STOP 1
> >> > 2 -1.09 0.002 CONT 1
> >> > 2 0.30 0.000 CONT 1
> >> > 0 0.30 0.000 CONT 1
> >> > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> >> >APW/LAPW)
> >> > 1 0.30 0.000 CONT 1
> >> > 1 -6.87 0.001 STOP 1
> >> > 2 -1.09 0.002 CONT 1
> >> > 2 0.30 0.000 CONT 1
> >> > 0 0.30 0.000 CONT 1
> >> > 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> >> >APW/LAPW)
> >> > 1 0.30 0.000 CONT 1
> >> > 1 -6.87 0.001 STOP 1
> >> > 2 -1.09 0.002 CONT 1
> >> > 2 0.30 0.000 CONT 1
> >> > 0 0.30 0.000 CONT 1
> >> > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> >> >APW/LAPW)
> >> > 0 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -0.79 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 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 -1.55 0.002 CONT 1
> >> > 0 0.30 0.000 CONT 1
> >> > 1 0.30 0.000 CONT 1
> >> >K-VECTORS FROM UNIT:4 -11.0 1.5 1061 emin / de (emax=Ef+de) /
> >> >nband
> >> >_______________________________________________
> >> >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.ht
> >> >ml
> >> --
> >> P.Blaha
> >> ---------------------------------------------------------------------
> >> -----
> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> >> Email: bl...@theochem.tuwien.ac.at WWW:
> >> http://info.tuwien.ac.at/theochem/
> >> ---------------------------------------------------------------------
> >> -----
> >> _______________________________________________
> >> 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.htm
> >> l
> > _______________________________________________
> > 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
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> _______________________________________________
> Wien mailing list
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> SEARCH the MAILING-LIST at:
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