[Wien] Problems when running in a cluster
Daniel Fernández Hevia
dhevia at physics.usyd.edu.au
Mon Apr 5 13:54:09 CEST 2004
Dear WIEN users,
I am trying to run a calculation with a 35 atoms AlN supercell (one Al atom
is missing). When I run the calculation in a laptop, everything goes well.
The initialization runs fine, no warnings, no problems. I used a small
value for Rmt*Kmax in order to speed up the calculation, as my intention
running in the laptop was just to check that everything is ok. Then, I try
to run the same calculation (exactly the same: I just copy the input file)
in a remote LINUX cluster (not a parallel calculation). All the
initialization runs perfectly: all the files are created without any
problem and everything goes well. But then, at the beginning of the scf
cycle, the calculation crashes. No error messages, no indication
whatsoever. I only find a lapw0.error file with a brief message “Error in
lapw0”. That’s all. No dayfile, no scf file, nothing. The command I send to
the remote machine in order to run the scf cycle is "run_lapw -cc 0.0001",
exactly the same as in the laptop where everything goes well. Do you have
any idea about the problem? I do not even know which files can I send: I’m
sending the structure file, as well as an abridged version of the output
dstart. I do not send the output of lstart because is quite a big file,
but, of course, If you need to look into any other file, just tell me.
Thanks in advance for your always fruitful help.
Daniel
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Daniel Fernández Hevia
School of Physics
The University of Sydney
Sydney 2006, Australia
Phone: +61 2 9036 5301
email:
<https://correo.etsit.upm.es/twig//twig/index.php3?&s[mailbox]=mail%2FEnviados1&s[mainGroup]=%2A&s[mailtree]=0%7C&s[mailGroup]=%2A&s[sortby]=date&s[sortbyway]=1&s[delete-return]=msgview&c[f]=mail&c[a]=compose&form[to]=dhevia@physics.usyd.edu.au>dhevia at physics.usyd.edu.au
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S T R U C T U R A L I N F O R M A T I O N
--------------------------------------------------
SUBSTANCE = AlN_Super-3
LATTICE = H
LATTICE CONSTANTS ARE = 17.6368190 17.6368190 9.4108400
NUMBER OF ATOMS IN UNITCELL = 13
MODE OF CALCULATION IS = RELA
rmt(min)*kmax = 5.00000
gmin 6.06060606060607
gmax 14.0000000000000
KXMAX,KYMAX,KZMAX 40 40 21
20708 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L)
nwav1,kn 33333 20708
KVEC( 1) = 0 0 0 0.0000 1
KVEC( 2) = -1 0 0 0.4114 3
KVEC( 3) = -1 1 0 0.4114 3
KVEC( 4) = 0 0 -1 0.6677 1
KVEC( 5) = 0 0 1 0.6677 1
KVEC( 20698) = -37 20 -7 13.9990 6
KVEC( 20699) = -37 20 7 13.9990 6
KVEC( 20700) = -37 17 -7 13.9990 6
KVEC( 20701) = -35 7 -7 13.9990 6
KVEC( 20702) = -35 7 7 13.9990 6
KVEC( 20703) = -35 28 -7 13.9990 6
KVEC( 20704) = -35 28 7 13.9990 6
KVEC( 20705) = -36 6 4 13.9994 6
KVEC( 20706) = -36 30 -4 13.9994 6
KVEC( 20707) = -36 30 4 13.9994 6
KVEC( 20708) = -36 6 -4 13.9994 6
SIZE INCLUDING STAR MEMBERS = 117491
1797 FOURIER COEFFICIENTS CALCULATED UP TO GMIN
20708 FOURIER COEFFICIENTS CALCULATED UP TO GMAX
LARGEST COMPONENTS: 39 39 20
LMMAX= 28 LM = 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
Charge decomposition for atom Al1
total, MT, tail, MT+tail charge
13.00000 10.60411 2.39586 12.99997
LMMAX= 28 LM = 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
Charge decomposition for atom Al2
total, MT, tail, MT+tail charge
13.00000 10.60411 2.39586 12.99997
LMMAX= 28 LM = 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
Charge decomposition for atom Al3
total, MT, tail, MT+tail charge
13.00000 10.60411 2.39586 12.99997
LMMAX= 49 LM = 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
Charge decomposition for atom Al4
total, MT, tail, MT+tail charge
13.00000 10.60411 2.39586 12.99997
LMMAX= 12 LM = 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
Charge decomposition for atom Al5
total, MT, tail, MT+tail charge
13.00000 10.60411 2.39586 12.99997
LMMAX= 12 LM = 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
Charge decomposition for atom Al6
total, MT, tail, MT+tail charge
13.00000 10.60411 2.39586 12.99997
LMMAX= 28 LM = 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
Charge decomposition for atom N 1
total, MT, tail, MT+tail charge
7.00000 5.55146 1.44856 7.00001
LMMAX= 28 LM = 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
Charge decomposition for atom N 2
total, MT, tail, MT+tail charge
7.00000 5.55146 1.44856 7.00001
LMMAX= 28 LM = 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6
Charge decomposition for atom N 3
total, MT, tail, MT+tail charge
7.00000 5.55146 1.44856 7.00001
LMMAX= 49 LM = 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
Charge decomposition for atom N 4
total, MT, tail, MT+tail charge
7.00000 5.55146 1.44856 7.00001
LMMAX= 12 LM = 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
Charge decomposition for atom N 5
total, MT, tail, MT+tail charge
7.00000 5.55146 1.44856 7.00001
LMMAX= 12 LM = 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
Charge decomposition for atom N 6
total, MT, tail, MT+tail charge
7.00000 5.55146 1.44856 7.00001
LMMAX= 12 LM = 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6
Charge decomposition for atom N 7
total, MT, tail, MT+tail charge
7.00000 5.55146 1.44856 7.00001
Kappe: a,b,eps: 0.92393 -16.00748 -8.43234
Kappe: a,b,eps: 0.92393 -16.00748 -8.43234
Kappe: a,b,eps: 0.92393 -16.00748 -8.43234
Kappe: a,b,eps: 0.92393 -16.00748 -8.43234
Kappe: a,b,eps: 0.92393 -16.00748 -8.43234
Kappe: a,b,eps: 0.92393 -16.00748 -8.43234
Kappe: a,b,eps: 3.01643 4.03009 0.02918
Kappe: a,b,eps: 3.01643 4.03009 0.02918
Kappe: a,b,eps: 3.01643 4.03009 0.02918
Kappe: a,b,eps: 3.01643 4.03009 0.02918
Kappe: a,b,eps: 3.01643 4.03009 0.02918
Kappe: a,b,eps: 3.01643 4.03009 0.02918
Kappe: a,b,eps: 3.01643 4.03009 0.02918
tail charge in MT for atom Al1 0.31581
tail charge in MT for atom Al2 0.31523
tail charge in MT for atom Al3 0.30081
tail charge in MT for atom Al4 0.30909
tail charge in MT for atom Al5 0.31589
tail charge in MT for atom Al6 0.31589
tail charge in MT for atom N 1 0.36890
tail charge in MT for atom N 2 0.36779
tail charge in MT for atom N 3 0.28218
tail charge in MT for atom N 4 0.36757
tail charge in MT for atom N 5 0.27861
tail charge in MT for atom N 6 0.36905
tail charge in MT for atom N 7 0.36905
test of charge neutrality ch. requ., act. ch., diff
347.00000 346.99973 0.00027
time recpr 16.0200000000000
time rhok 2.77000000000000
time rholm 42.6000000000000
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AlN_Super-3
H LATTICE,NONEQUIV.ATOMS: 13 156 P3m1
RELA
17.636819 17.636819 9.410840 90.000000 90.000000120.000000
ATOM -1: X=0.11111111 Y=0.88888889 Z=0.50000000
MULT= 3 ISPLIT= 8
-1: X=0.11111111 Y=0.22222222 Z=0.50000000
-1: X=0.77777778 Y=0.88888889 Z=0.50000000
Al1 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.44444444 Y=0.88888889 Z=0.50000000
MULT= 3 ISPLIT= 8
-2: X=0.11111111 Y=0.55555555 Z=0.50000000
-2: X=0.44444445 Y=0.55555556 Z=0.50000000
Al2 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 13.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.44444444 Y=0.22222222 Z=0.50000000
MULT= 3 ISPLIT= 8
-3: X=0.77777778 Y=0.22222222 Z=0.50000000
-3: X=0.77777778 Y=0.55555556 Z=0.50000000
Al3 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -4: X=0.33333333 Y=0.00000000 Z=0.00000000
MULT= 6 ISPLIT= 8
-4: X=0.00000000 Y=0.33333333 Z=0.00000000
-4: X=0.66666667 Y=0.66666667 Z=0.00000000
-4: X=0.00000000 Y=0.66666667 Z=0.00000000
-4: X=0.66666667 Y=0.00000000 Z=0.00000000
-4: X=0.33333333 Y=0.33333333 Z=0.00000000
Al4 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.33333333 Y=0.66666667 Z=0.00000000
MULT= 1 ISPLIT= 4
Al5 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Al6 NPT= 781 R0=0.00010000 RMT= 1.8500 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.11111111 Y=0.88888889 Z=0.88100000
MULT= 3 ISPLIT= 8
-7: X=0.11111111 Y=0.22222222 Z=0.88100000
-7: X=0.77777778 Y=0.88888889 Z=0.88100000
N 1 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
ATOM -8: X=0.44444444 Y=0.88888889 Z=0.88100000
MULT= 3 ISPLIT= 8
-8: X=0.11111111 Y=0.55555555 Z=0.88100000
-8: X=0.44444445 Y=0.55555556 Z=0.88100000
N 2 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 7.0
LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -9: X=0.44444444 Y=0.22222222 Z=0.88100000
MULT= 3 ISPLIT= 8
-9: X=0.77777778 Y=0.22222222 Z=0.88100000
-9: X=0.77777778 Y=0.55555556 Z=0.88100000
N 3 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 7.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -10: X=0.33333333 Y=0.00000000 Z=0.38100000
MULT= 6 ISPLIT= 8
-10: X=0.00000000 Y=0.33333333 Z=0.38100000
-10: X=0.66666667 Y=0.66666667 Z=0.38100000
-10: X=0.00000000 Y=0.66666667 Z=0.38100000
-10: X=0.66666667 Y=0.00000000 Z=0.38100000
-10: X=0.33333333 Y=0.33333333 Z=0.38100000
N 4 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.66666667 Y=0.33333333 Z=0.38100000
MULT= 1 ISPLIT= 4
N 5 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.00000000 Y=0.00000000 Z=0.38100000
MULT= 1 ISPLIT= 4
N 6 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.33333333 Y=0.66666667 Z=0.38100000
MULT= 1 ISPLIT= 4
N 7 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
6 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
2
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
3
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
4
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
5
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
6
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