[Wien] CuO crash
Peter Blaha
peter.blaha at tuwien.ac.at
Fri Nov 10 12:05:45 CET 2023
i) You need to send small emails (below 40k). Remove old replies from
your mail.
ii) CuO is an antiferromagnet. Did you set case.inst properly (eg. by
instgen -ask) ? You have to know which Cu atom has spin-up and which one
spin-dn.
Did you do a proper AFM calculation of CuO first and compared to
literature, so that you know you are doing all-right ?
iii) You made a typo for the U value of Mn ( 0.0.45569 0.00)
iv) For the error: Check the *.error files and also case.dayfile,
case.output1up*
Regards
Peter Blaha
----------------------------------------------
Betreff: Re: Wien Digest, Vol 214, Issue 1
Von: Murat Aycibin <aycibin at gmail.com>
Datum: 10.11.2023, 09:36
Thanks for Repliying
I have followed process like below
I constructed struct file f for 2*2*1 super cell of CuO. after that i
changed one of Cu with Mn firstly. and then i performed initial
calculation including spin polarization option. The struct file ( after
Mn doped) is
CS
P LATTICE,NONEQUIV.ATOMS: 18 2 P-1
MODE OF CALC=RELA unit=ang
6.413355 17.631152 19.490644 99.540000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.75000000 Z=0.75000000
MULT= 2 ISPLIT= 8
-1: X=0.00000000 Y=0.25000000 Z=0.25000000
Cu1 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Cu2 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.75000000 Z=0.25000000
MULT= 2 ISPLIT= 8
-3: X=0.00000000 Y=0.25000000 Z=0.75000000
Cu3 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Cu4 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Cu5 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.00000000 Z=0.75000000
MULT= 2 ISPLIT= 8
-6: X=0.50000000 Y=0.00000000 Z=0.25000000
Cu6 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.50000000 Y=0.50000000 Z=0.75000000
MULT= 2 ISPLIT= 8
-7: X=0.50000000 Y=0.50000000 Z=0.25000000
Cu7 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.50000000 Y=0.75000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-8: X=0.50000000 Y=0.25000000 Z=0.00000000
Cu8 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.50000000 Y=0.75000000 Z=0.50000000
MULT= 2 ISPLIT= 8
-9: X=0.50000000 Y=0.25000000 Z=0.50000000
Cu9 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.16700000 Y=0.62500000 Z=0.87500000
MULT= 2 ISPLIT= 8
-10: X=0.83300000 Y=0.37500000 Z=0.12500000
O 1 NPT= 781 R0=0.00010000 RMT= 1.6100 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=0.16700000 Y=0.12500000 Z=0.87500000
MULT= 2 ISPLIT= 8
-11: X=0.83300000 Y=0.87500000 Z=0.12500000
O 2 NPT= 781 R0=0.00010000 RMT= 1.6100 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=0.16700000 Y=0.62500000 Z=0.37500000
MULT= 2 ISPLIT= 8
-12: X=0.83300000 Y=0.37500000 Z=0.62500000
O 3 NPT= 781 R0=0.00010000 RMT= 1.6100 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=0.16700000 Y=0.12500000 Z=0.37500000
MULT= 2 ISPLIT= 8
-13: X=0.83300000 Y=0.87500000 Z=0.62500000
O 4 NPT= 781 R0=0.00010000 RMT= 1.6100 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=0.66700000 Y=0.87500000 Z=0.87500000
MULT= 2 ISPLIT= 8
-14: X=0.33300000 Y=0.12500000 Z=0.12500000
O 5 NPT= 781 R0=0.00010000 RMT= 1.6100 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=0.66700000 Y=0.37500000 Z=0.87500000
MULT= 2 ISPLIT= 8
-15: X=0.33300000 Y=0.62500000 Z=0.12500000
O 6 NPT= 781 R0=0.00010000 RMT= 1.6100 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=0.66700000 Y=0.87500000 Z=0.37500000
MULT= 2 ISPLIT= 8
-16: X=0.33300000 Y=0.12500000 Z=0.62500000
O 7 NPT= 781 R0=0.00010000 RMT= 1.6100 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 -17: X=0.66700000 Y=0.37500000 Z=0.37500000
MULT= 2 ISPLIT= 8
-17: X=0.33300000 Y=0.62500000 Z=0.62500000
O 8 NPT= 781 R0=0.00010000 RMT= 1.6100 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 -18: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Mn1 NPT= 781 R0=0.00005000 RMT= 1.8700 Z: 25.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 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
Then The ı prepared
-12. Emin cutoff energy
10 number of atoms for which density matrix is
calculated
1 1 2 index of 1st atom, number of L's, L1
2 1 2 ditto for 2nd atom, repeat NATOM times
3 1 2
4 1 2
5 1 2
6 1 2
7 1 2
8 1 2
9 1 2
18 1 2
0 0 r-index, (l,s)index
and *.inorb file
1 10 0 nmod, natorb, ipr
PRATT 1.0 BROYD/PRATT, mixing
1 1 2 iatom nlorb, lorb
2 1 2 iatom nlorb, lorb
3 1 2
4 1 2
5 1 2
6 1 2
7 1 2
8 1 2
9 1 2
18 1 2
1 nsic 0..AMF, 1..SIC, 2..HFM
0.36749 0.00 U J (Ry) Note: you can also use U_eff = U-J
and J=0
0.36749 0.00 U J
0.36749 0.00
0.36749 0.00
0.36749 0.00
0.36749 0.00
0.36749 0.00
0.36749 0.00
0.36749 0.00
0.0.45569 0.00
After that i perforned spin polarize scf then i get
LAPW0 END
LAPW1 - Error
[1] + Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 - Error
[1] + Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 - Error
[1] + Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
LAPW1 - Error
[1] + Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
CM.scf1up_1: No such file or directory.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
> stop error
What should ı do
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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