The error says it is atom 5 (P) for an s-state at -8 Ry.
The in1c file for the 5th atom reads:
0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
10.30 0.000 CONT 1
1 -8.83 0.001 STOP 1
0 -0.73 0.002 CONT 1
00.30 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 -7.76003.0283 -8.18770.0131 -1.2592
0.0014 -1.3533
Q-s-hi E-s-hiQ-p-hi E-p-hiQ-d-hi E-d-hiQ-f-hi
E-f-hi
:EPH005: 0.0730 -0.43870.1255 -0.28560.0526 -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:
0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
10.30 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 90.00 90.00 90.00
ATOM -1: X=0.37807000 Y=0.7806 Z=0.6880
MULT= 4 ISPLIT= 8
ATOM -1:X= 0.62193000 Y=0.2194 Z=0.1880
ATOM -1:X= 0.12193000 Y=0.2806 Z=0.1880
ATOM -1:X= 0.87807000 Y=0.7194 Z=0.6880
K NPT= 781 R0=0.5000 RMT=1.8000 Z: 19.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -2: X=0.10526000 Y=0.6990 Z=0.9332
MULT= 4 ISPLIT= 8
ATOM -2:X= 0.89474000 Y=0.3010 Z=0.4332
ATOM -2:X= 0.39474000 Y=0.1990 Z=0.4332
ATOM -2:X= 0.60526000 Y=0.8010 Z=0.9332
K NPT= 781 R0=0.5000 RMT=1.8000 Z: 19.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -3: X=0.3729 Y=0.5001 Z=0.9960
MULT= 4 ISPLIT= 8
ATOM -3:X= 0.6271 Y=0.4999 Z=0.4960
ATOM -3:X= 0.1271 Y=0.0001 Z=0.4960
ATOM -3:X= 0.8729 Y=0. Z=0.9960
Ti NPT= 781 R0=0.5000 RMT=1.6300 Z: 22.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -4: X=0.24658000 Y=0.2695 Z=0.74836000
MULT= 4 ISPLIT= 8
ATOM -4:X= 0.75342000 Y=0.7305 Z=0.24836000
ATOM -4:X= 0.25342000 Y=0.7695 Z=0.24836000
ATOM -4:X= 0.74658000 Y=0.2305 Z=0.74836000
Ti NPT= 781 R0=0.5000 RMT=1.6300 Z: 22.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -5: X=0.49808000 Y=0.3363 Z=0.7397
MULT= 4 ISPLIT= 8
ATOM -5:X= 0.50192000 Y=0.6637 Z=0.2397
ATOM -5:X= 0.00192000 Y=0.8363 Z=0.2397
ATOM -5:X= 0.99808000 Y=0.1637 Z=0.7397
P NPT= 781 R0=0.0001 RMT=1.3200 Z: 15.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -6: X=0.18079000 Y=0.5020 Z=0.4872
MULT= 4 ISPLIT= 8
ATOM -6:X= 0.81921000 Y=0.4980 Z=0.9872
ATOM -6:X= 0.31921000 Y=0.0020 Z=0.9872
ATOM -6:X= 0.68079000 Y=0.9980 Z=0.4872
P NPT= 781 R0=0.0001 RMT=1.3200 Z: 15.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -7: X=0.2248 Y=0.9653 Z=0.3561
MULT= 4 ISPLIT= 8
ATOM -7:X= 0.7752 Y=0.0347
