date:20160413

[Wien] Fwd: Error in lapwdm in GGA+U approach‏

2016-04-13 Thread mitra narimani

-- Forwarded message --
From: mitra narimani 
Date: 2016-04-13 13:02 GMT+04:30
Subject: Fwd: Error in lapwdm in GGA+U approach‏
To: ‫wien@zeus.theochem.tuwien.ac.at‬



-- Forwarded message --

Subject: Error in lapwdm in GGA+U approach‏
To: ‫wien@zeus.theochem.tuwien.ac.at‬

 and my first case.struct is:

ScPdBi

P LATTICE,NONEQUIV.ATOMS: 15215_P-43m

MODE OF CALC=RELA unit=bohr

24.677566 24.677566 24.677566 90.00 90.00 90.00

ATOM -1: X=0.25049013 Y=0.25049013 Z=0.1196

MULT=12 ISPLIT= 8

-1: X=0.25049013 Y=0.74950987 Z=0.8804

-1: X=0.1196 Y=0.25049013 Z=0.25049013

-1: X=0.74950987 Y=0.74950987 Z=0.1196

-1: X=0.25049013 Y=0.8804 Z=0.74950987

-1: X=0.74950987 Y=0.25049013 Z=0.8804

-1: X=0.8804 Y=0.74950987 Z=0.25049013

-1: X=0.74950987 Y=0.1196 Z=0.74950987

-1: X=0.1196 Y=0.74950987 Z=0.74950987

-1: X=0.74950987 Y=0.8804 Z=0.25049013

-1: X=0.8804 Y=0.25049013 Z=0.74950987

-1: X=0.25049013 Y=0.1196 Z=0.25049013

Sc1 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068

0.000-0.7071068 0.7071068

-1.000 0.000 0.000

ATOM -2: X=0.25017678 Y=0.25017678 Z=0.49996103

MULT=12 ISPLIT= 8

-2: X=0.25017678 Y=0.74982322 Z=0.50003897

-2: X=0.49996103 Y=0.25017678 Z=0.25017678

-2: X=0.74982322 Y=0.74982322 Z=0.49996103

-2: X=0.25017678 Y=0.50003897 Z=0.74982322

-2: X=0.74982322 Y=0.25017678 Z=0.50003897

-2: X=0.50003897 Y=0.74982322 Z=0.25017678

-2: X=0.74982322 Y=0.49996103 Z=0.74982322

-2: X=0.49996103 Y=0.74982322 Z=0.74982322

-2: X=0.74982322 Y=0.50003897 Z=0.25017678

-2: X=0.50003897 Y=0.25017678 Z=0.74982322

-2: X=0.25017678 Y=0.49996103 Z=0.25017678

Sc2 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068

0.000-0.7071068 0.7071068

-1.000 0.000 0.000

ATOM 3: X=0. Y=0. Z=0.

MULT= 1 ISPLIT= 2

Np1 NPT= 781 R0=0.0500 RMT= 2.4000 Z: 93.0

LOCAL ROT MATRIX: 1.000 0.000 0.000

0.000 1.000 0.000

0.000 0.000 1.000

ATOM -4: X=0.5000 Y=0. Z=0.

MULT= 3 ISPLIT=-2

-4: X=0. Y=0.5000 Z=0.

-4: X=0. Y=0. Z=0.5000

Sc3 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 0.000 0.000 1.000

1.000 0.000 0.000

0.000 1.000 0.000

ATOM -5: X=0.5000 Y=0.5000 Z=0.

MULT= 3 ISPLIT=-2

-5: X=0. Y=0.5000 Z=0.5000

-5: X=0.5000 Y=0. Z=0.5000

Sc4 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 1.000 0.000 0.000

0.000 1.000 0.000

0.000 0.000 1.000

ATOM 6: X=0.5000 Y=0.5000 Z=0.5000

MULT= 1 ISPLIT= 2

Sc5 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 1.000 0.000 0.000

0.000 1.000 0.000

0.000 0.000 1.000

ATOM -7: X=0.12735914 Y=0.12735914 Z=0.87264086

MULT= 4 ISPLIT= 4

-7: X=0.12735914 Y=0.87264086 Z=0.12735914

-7: X=0.87264086 Y=0.12735914 Z=0.12735914

-7: X=0.87264086 Y=0.87264086 Z=0.87264086

Pd1 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0

LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503

-0.4082483 0.7071068 0.5773503

-0.8164966 0.000-0.5773503

ATOM -8: X=0.62465556 Y=0.12525350 Z=0.87474650

MULT=12 ISPLIT= 8

-8: X=0.12525350 Y=0.3753 Z=0.12525350

-8: X=0.62465556 Y=0.87474650 Z=0.12525350

-8: X=0.87474650 Y=0.62465556 Z=0.12525350

-8: X=0.3753 Y=0.87474650 Z=0.87474650

-8: X=0.87474650 Y=0.3753 Z=0.87474650

-8: X=0.3753 Y=0.12525350 Z=0.12525350

-8: X=0.12525350 Y=0.62465556 Z=0.87474650

-8: X=0.12525350 Y=0.12525350 Z=0.3753

-8: X=0.12525350 Y=0.87474650 Z=0.62465556

-8: X=0.87474650 Y=0.87474650 Z=0.3753

-8: X=0.87474650 Y=0.12525350 Z=0.62465556

Pd2 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0

LOCAL ROT MATRIX: 1.000 0.000 0.000

0.000 0.7071068 0.7071068

0.000-0.7071068 0.7071068

ATOM -9: X=0.62459228 Y=0.62459228 Z=0.87504502

MULT=12 ISPLIT= 8

-9: X=0.62459228 Y=0.37540772 Z=0.12495498

-9: X=0.87504502 Y=0.62459228 Z=0.62459228

-9: X=0.37540772 Y=0.37540772 Z=0.87504502

-9: X=0.62459228 Y=0.12495498 Z=0.37540772

-9: X=0.37540772 Y=0.62459228 Z=0.12495498 -9: X=0.12495498 Y=0.37540772
Z=0.62459228

-9: X=0.37540772 Y=0.87504502 Z=0.37540772

-9: X=0.87504502 Y=0.37540772 Z=0.37540772

-9: X=0.37540772 Y=0.12495498 Z=0.62459228

-9: X=0.12495498 Y=0.62459228 Z=0.37540772

-9: X=0.62459228 Y=0.87504502 Z=0.62459228

Pd3 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0

LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068

0.000-0.7071068 0.7071068

-1.000 0.000 0.000

ATOM -10: X=0.62497918 Y=0.62497918 Z=0.37502082

MULT= 4 ISPLIT= 4

-10: X=0.62497918 Y=0.37502082 Z=0.62497918

-10: X=0.37502082 Y=0.62497918 Z=0.62497918

-10: X=0.37502082 Y=0.37502082 Z=0.37502082

Pd4

[Wien] Fwd: Error in lapwdm in GGA+U approach‏

2016-04-13 Thread mitra narimani

-- Forwarded message --
From: mitra narimani 
Date: 2016-04-13 12:54 GMT+04:30
Subject: Fwd: Error in lapwdm in GGA+U approach‏
To: ‫wien@zeus.theochem.tuwien.ac.at‬



Subject: Error in lapwdm in GGA+U approach‏
To: ‫wien@zeus.theochem.tuwien.ac.at‬

 and my first case.struct is:

ScPdBi

P LATTICE,NONEQUIV.ATOMS: 15215_P-43m

MODE OF CALC=RELA unit=bohr

24.677566 24.677566 24.677566 90.00 90.00 90.00

ATOM -1: X=0.25049013 Y=0.25049013 Z=0.1196

MULT=12 ISPLIT= 8

-1: X=0.25049013 Y=0.74950987 Z=0.8804

-1: X=0.1196 Y=0.25049013 Z=0.25049013

-1: X=0.74950987 Y=0.74950987 Z=0.1196

-1: X=0.25049013 Y=0.8804 Z=0.74950987

-1: X=0.74950987 Y=0.25049013 Z=0.8804

-1: X=0.8804 Y=0.74950987 Z=0.25049013

-1: X=0.74950987 Y=0.1196 Z=0.74950987

-1: X=0.1196 Y=0.74950987 Z=0.74950987

-1: X=0.74950987 Y=0.8804 Z=0.25049013

-1: X=0.8804 Y=0.25049013 Z=0.74950987

-1: X=0.25049013 Y=0.1196 Z=0.25049013

Sc1 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068

0.000-0.7071068 0.7071068

-1.000 0.000 0.000

ATOM -2: X=0.25017678 Y=0.25017678 Z=0.49996103

MULT=12 ISPLIT= 8

-2: X=0.25017678 Y=0.74982322 Z=0.50003897

-2: X=0.49996103 Y=0.25017678 Z=0.25017678

-2: X=0.74982322 Y=0.74982322 Z=0.49996103

-2: X=0.25017678 Y=0.50003897 Z=0.74982322

-2: X=0.74982322 Y=0.25017678 Z=0.50003897

-2: X=0.50003897 Y=0.74982322 Z=0.25017678

-2: X=0.74982322 Y=0.49996103 Z=0.74982322

-2: X=0.49996103 Y=0.74982322 Z=0.74982322

-2: X=0.74982322 Y=0.50003897 Z=0.25017678

-2: X=0.50003897 Y=0.25017678 Z=0.74982322

-2: X=0.25017678 Y=0.49996103 Z=0.25017678

Sc2 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068

0.000-0.7071068 0.7071068

-1.000 0.000 0.000

ATOM 3: X=0. Y=0. Z=0.

MULT= 1 ISPLIT= 2

Np1 NPT= 781 R0=0.0500 RMT= 2.4000 Z: 93.0

LOCAL ROT MATRIX: 1.000 0.000 0.000

0.000 1.000 0.000

0.000 0.000 1.000

ATOM -4: X=0.5000 Y=0. Z=0.

MULT= 3 ISPLIT=-2

-4: X=0. Y=0.5000 Z=0.

-4: X=0. Y=0. Z=0.5000

Sc3 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 0.000 0.000 1.000

1.000 0.000 0.000

0.000 1.000 0.000

ATOM -5: X=0.5000 Y=0.5000 Z=0.

MULT= 3 ISPLIT=-2

-5: X=0. Y=0.5000 Z=0.5000

-5: X=0.5000 Y=0. Z=0.5000

Sc4 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 1.000 0.000 0.000

0.000 1.000 0.000

0.000 0.000 1.000

ATOM 6: X=0.5000 Y=0.5000 Z=0.5000

MULT= 1 ISPLIT= 2

Sc5 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0

LOCAL ROT MATRIX: 1.000 0.000 0.000

0.000 1.000 0.000

0.000 0.000 1.000

ATOM -7: X=0.12735914 Y=0.12735914 Z=0.87264086

MULT= 4 ISPLIT= 4

-7: X=0.12735914 Y=0.87264086 Z=0.12735914

-7: X=0.87264086 Y=0.12735914 Z=0.12735914

-7: X=0.87264086 Y=0.87264086 Z=0.87264086

Pd1 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0

LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503

-0.4082483 0.7071068 0.5773503

-0.8164966 0.000-0.5773503

ATOM -8: X=0.62465556 Y=0.12525350 Z=0.87474650

MULT=12 ISPLIT= 8

-8: X=0.12525350 Y=0.3753 Z=0.12525350

-8: X=0.62465556 Y=0.87474650 Z=0.12525350

-8: X=0.87474650 Y=0.62465556 Z=0.12525350

-8: X=0.3753 Y=0.87474650 Z=0.87474650

-8: X=0.87474650 Y=0.3753 Z=0.87474650

-8: X=0.3753 Y=0.12525350 Z=0.12525350

-8: X=0.12525350 Y=0.62465556 Z=0.87474650

-8: X=0.12525350 Y=0.12525350 Z=0.3753

-8: X=0.12525350 Y=0.87474650 Z=0.62465556

-8: X=0.87474650 Y=0.87474650 Z=0.3753

-8: X=0.87474650 Y=0.12525350 Z=0.62465556

Pd2 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0

LOCAL ROT MATRIX: 1.000 0.000 0.000

0.000 0.7071068 0.7071068

0.000-0.7071068 0.7071068

ATOM -9: X=0.62459228 Y=0.62459228 Z=0.87504502

MULT=12 ISPLIT= 8

-9: X=0.62459228 Y=0.37540772 Z=0.12495498

-9: X=0.87504502 Y=0.62459228 Z=0.62459228

-9: X=0.37540772 Y=0.37540772 Z=0.87504502

-9: X=0.62459228 Y=0.12495498 Z=0.37540772

-9: X=0.37540772 Y=0.62459228 Z=0.12495498 -9: X=0.12495498 Y=0.37540772
Z=0.62459228

-9: X=0.37540772 Y=0.87504502 Z=0.37540772

-9: X=0.87504502 Y=0.37540772 Z=0.37540772

-9: X=0.37540772 Y=0.12495498 Z=0.62459228

-9: X=0.12495498 Y=0.62459228 Z=0.37540772

-9: X=0.62459228 Y=0.87504502 Z=0.62459228

Pd3 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0

LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068

0.000-0.7071068 0.7071068

-1.000 0.000 0.000

ATOM -10: X=0.62497918 Y=0.62497918 Z=0.37502082

MULT= 4 ISPLIT= 4

-10: X=0.62497918 Y=0.37502082 Z=0.62497918

-10: X=0.37502082 Y=0.62497918 Z=0.62497918

-10: X=0.37502082 Y=0.37502082 Z=0.37502082

Pd4 NPT= 781 R0=0.1000 RMT= 2.3000 Z:

[Wien] Fwd: Error in lapwdm in GGA+U approach‏

2016-04-13 Thread mitra narimani

Subject: Error in lapwdm in GGA+U approach‏
To: ‫wien@zeus.theochem.tuwien.ac.at‬

 Dear Gavin abo
Thank you for your reply
I run my calculations with  version 13.1 of wien2k and RmtKmax= 8.5,
Gmax=12.5, k-point=350. Please guid me about any change in files. My case.
inso is:

WFFIL

4 0 0 llmax,ipr,kpot

-10 1.5 Emin, Emax

0 0 1 h,k,l (direction of magnetization)

0 number of atoms with RLO

0 0 number of atoms without SO, atom numbers

please help about this problem. Thank you very much
___
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[Wien] Fwd: Error in lapwdm in GGA+U approach‏

[Wien] Fwd: Error in lapwdm in GGA+U approach‏

[Wien] Fwd: Error in lapwdm in GGA+U approach‏

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