[Wien] vec2old_lapw error + semiconductor band range issue
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Tue Dec 5 20:18:26 CET 2017
Hello,
[structure file is below]
I am running a case for 2Doptimization on i5 Desktop but I am getting below
error. I read a post by Prof. Peter [https://www.mail-archive.com/
wien at zeus.theochem.tuwien.ac.at/msg09245.html ] but still I do not
understand why I am getting this error.
my vec2old_lapw is
/home/bhamu/Wien2k17.1/vec2old_lapw
scrpript is:
run_lapw -ec 0.0001 -p -it -min -fc 1.0 -cc 0.0001
------------error---------
1. semiconductor band range issue is occurred in the fourth cycle on
cluster even I used -in1new 5
2. On Desktop:
rm: No match.
DSTART ENDS
2.9u 0.0s 0:08.84 33.9% 0+0k 0+3776io 0pf+0w
*******************************
2D_V_-8.0_COA_-4.0
*******************************
starting parallel dstart at Tue Dec 5 23:35:20 IST 2017
-------- .machine0 : processors
running dstart in single mode
DSTART ENDS
2.9u 0.0s 0:09.97 29.4% 0+0k 0+5096io 0pf+0w
0.1u 0.0s 0:00.54 22.2% 0+0k 0+3776io 0pf+0w
clmextrapol_lapw has generated a new case.clmsum
hup: Command not found.
changing TOT to FOR in SiO2.in2c
changing TOT to FOR in SiO2.in2_ls
changing TOT to FOR in SiO2.in2_st
changing TOT to FOR in SiO2.in2_sy
Average Hessian Eigenvalue 140.0 mRyd/au^2, Frequency 295.45 cm-1
Min & Max of Eigenvalues, mRyd/au^2 42.9 318.6
Min & Max frequencies, cm-1 170 467
Check .minpair, the estimate, and output in
/home/bhamu/wien_work/case.outputpair
PairHess END
0.2u 0.2s 0:01.80 27.7% 0+0k 0+64io 0pf+0w
LAPW0 END
0.2u 0.2s 0:01.80 27.7% 0+0k 0+64io 0pf+0w
LAPW0 END
vec2old_lapw: Command not found.
forrtl: severe (121): Cannot access current working directory for unit 99,
file "Unknown"
Image PC Routine Line
Source
lapw1c 000000000045FE77 Unknown Unknown Unknown
lapw1c 00000000004772AB Unknown Unknown Unknown
lapw1c 00000000004153A9 errclr_ 64 errclr.f
lapw1c 000000000042ED83 MAIN__ 90
lapw1_tmp_.F
lapw1c 000000000040415E Unknown Unknown Unknown
libc.so.6 00002B3A6E0FF830 Unknown Unknown Unknown
lapw1c 0000000000404059 Unknown Unknown Unknown
forrtl: severe (121): Cannot access current working directory for unit 99,
file "Unknown"
Image PC Routine Line
Source
lapw1c 000000000045FE77 Unknown Unknown Unknown
lapw1c 00000000004772AB Unknown Unknown Unknown
lapw1c 00000000004153A9 errclr_ 64 errclr.f
lapw1c 000000000042ED83 MAIN__ 90
lapw1_tmp_.F
lapw1c 000000000040415E Unknown Unknown Unknown
libc.so.6 00002B464E0BD830 Unknown Unknown Unknown
lapw1c 0000000000404059 Unknown Unknown Unknown
forrtl: severe (121): Cannot access current working directory for unit 99,
file "Unknown"
Image PC Routine Line
Source
lapw1c 000000000045FE77 Unknown Unknown Unknown
lapw1c 00000000004772AB Unknown Unknown Unknown
lapw1c 00000000004153A9 errclr_ 64 errclr.f
lapw1c 000000000042ED83 MAIN__ 90
lapw1_tmp_.F
lapw1c 000000000040415E Unknown Unknown Unknown
libc.so.6 00002B5423278830 Unknown Unknown Unknown
lapw1c 0000000000404059 Unknown Unknown Unknown
forrtl: severe (121): Cannot access current working directory for unit 99,
file "Unknown"
Image PC Routine Line
Source
lapw1c 000000000045FE77 Unknown Unknown Unknown
lapw1c 00000000004772AB Unknown Unknown Unknown
lapw1c 00000000004153A9 errclr_ 64 errclr.f
lapw1c 000000000042ED83 MAIN__ 90
lapw1_tmp_.F
lapw1c 000000000040415E Unknown Unknown Unknown
libc.so.6 00002B34F82B6830 Unknown Unknown Unknown
lapw1c 0000000000404059 Unknown Unknown Unknown
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW2 - FERMI; weights written
LAPW2 END
LAPW2 END
LAPW2 END
LAPW2 END
SUMPARA END
CORE END
MIXER END
msrcount 0 msrtest F
ec cc and fc_conv 0 0 0
in cycle 2 ETEST: 0 CTEST: 0
hup: Command not found.
LAPW0 END
vec2old_lapw: Command not found.
case.struct
blebleble
H LATTICE,NONEQUIV.ATOMS 2 152
P3121
MODE OF CALC=RELA
unit=bohr
9.355595 9.355595 9.856109 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.47630500
Z=0.66666667
MULT= 3 ISPLIT=
8
-1: X=0.52369500 Y=0.52369500
Z=0.00000000
-1: X=0.47630500 Y=0.00000000
Z=0.33333333
Si NPT= 781 R0=.000100000 RMT= 1.34 Z:
14.00000
LOCAL ROT MATRIX: 0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
1.0000000 0.0000000
0.0000000
ATOM -2: X=0.15876000 Y=0.74390600
Z=0.46121000
MULT= 6 ISPLIT=
8
-2: X=0.25609400 Y=0.41485400
Z=0.79454333
-2: X=0.58514600 Y=0.84124000
Z=0.12787667
-2: X=0.74390600 Y=0.15876000
Z=0.53879000
-2: X=0.41485400 Y=0.25609400
Z=0.20545667
-2: X=0.84124000 Y=0.58514600
Z=0.87212333
O NPT= 781 R0=.000100000 RMT= 1.56 Z:
8.00000
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
0 1 0
0.00000000
1 0 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 1 0
0.00000000
-1 0 0
0.00000000
0 0 1
0.66666666
3
0-1 0
0.00000000
1-1 0
0.00000000
0 0 1
0.33333333
4
-1 0 0
0.00000000
-1 1 0
0.00000000
0 0-1
0.33333334
5
1-1 0
0.00000000
0-1 0
0.00000000
0 0-1
0.66666667
6
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171206/009fc5a3/attachment.html>
More information about the Wien
mailing list