Pavel Ondracka

2014-09-25 08:32:43 UTC

Dear Wien2k mailing list,

after upgrade to Wien2k_14 I'm seeing this warning:

FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.2417

mRy/bohr

This is a monoclinic HfO2 cell, atom 1 is Hf atom (struct file

attached). I'm using the mBJ potential and I don't see this warning

during the LDA run before I initialize mBJ, only with mBJ.

Is this a problem? What parameters should I tweak to get rid of this?

Best regards

Pavel Ondra?ka

-------------- next part --------------

m-HfO2

P LATTICE,NONEQUIV.ATOMS 3 0 P121/c1

MODE OF CALC=RELA unit=bohr

9.667083 9.774042 10.005722 90.000000 99.180000 90.000000

ATOM -1: X=0.27590000 Y=0.04120000 Z=0.20780000

MULT= 4 ISPLIT= 8

-1: X=0.27590000 Y=0.45880000 Z=0.70780000

-1: X=0.72410000 Y=0.54120000 Z=0.29220000

-1: X=0.72410000 Y=0.95880000 Z=0.79220000

Hf NPT= 781 R0=.000005000 RMT= 2.05 Z: 72.00000

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000

0.0000000 1.0000000 0.0000000

0.0000000 0.0000000 1.0000000

ATOM -2: X=0.07300000 Y=0.34600000 Z=0.33200000

MULT= 4 ISPLIT= 8

-2: X=0.07300000 Y=0.15400000 Z=0.83200000

-2: X=0.92700000 Y=0.84600000 Z=0.16800000

-2: X=0.92700000 Y=0.65400000 Z=0.66800000

O 1 NPT= 781 R0=.000100000 RMT= 1.77 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 -3: X=0.44600000 Y=0.74800000 Z=0.48800000

MULT= 4 ISPLIT= 8

-3: X=0.44600000 Y=0.75200000 Z=0.98800000

-3: X=0.55400000 Y=0.24800000 Z=0.01200000

-3: X=0.55400000 Y=0.25200000 Z=0.51200000

O 2 NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000

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 0.00000000

0 1 0 0.50000000

0 0-1 0.50000000

3

1 0 0 0.00000000

0-1 0 0.50000000

0 0 1 0.50000000

4

after upgrade to Wien2k_14 I'm seeing this warning:

FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.2417

mRy/bohr

This is a monoclinic HfO2 cell, atom 1 is Hf atom (struct file

attached). I'm using the mBJ potential and I don't see this warning

during the LDA run before I initialize mBJ, only with mBJ.

Is this a problem? What parameters should I tweak to get rid of this?

Best regards

Pavel Ondra?ka

-------------- next part --------------

m-HfO2

P LATTICE,NONEQUIV.ATOMS 3 0 P121/c1

MODE OF CALC=RELA unit=bohr

9.667083 9.774042 10.005722 90.000000 99.180000 90.000000

ATOM -1: X=0.27590000 Y=0.04120000 Z=0.20780000

MULT= 4 ISPLIT= 8

-1: X=0.27590000 Y=0.45880000 Z=0.70780000

-1: X=0.72410000 Y=0.54120000 Z=0.29220000

-1: X=0.72410000 Y=0.95880000 Z=0.79220000

Hf NPT= 781 R0=.000005000 RMT= 2.05 Z: 72.00000

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000

0.0000000 1.0000000 0.0000000

0.0000000 0.0000000 1.0000000

ATOM -2: X=0.07300000 Y=0.34600000 Z=0.33200000

MULT= 4 ISPLIT= 8

-2: X=0.07300000 Y=0.15400000 Z=0.83200000

-2: X=0.92700000 Y=0.84600000 Z=0.16800000

-2: X=0.92700000 Y=0.65400000 Z=0.66800000

O 1 NPT= 781 R0=.000100000 RMT= 1.77 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 -3: X=0.44600000 Y=0.74800000 Z=0.48800000

MULT= 4 ISPLIT= 8

-3: X=0.44600000 Y=0.75200000 Z=0.98800000

-3: X=0.55400000 Y=0.24800000 Z=0.01200000

-3: X=0.55400000 Y=0.25200000 Z=0.51200000

O 2 NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000

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 0.00000000

0 1 0 0.50000000

0 0-1 0.50000000

3

1 0 0 0.00000000

0-1 0 0.50000000

0 0 1 0.50000000

4