9 testcases fail
The following tests FAILED:
8 - FLEUR:PTOXML (Failed)
12 - FLEUR:PTO-SOCXML (Failed)
14 - FLEUR:Fe_fccXML (Failed)
15 - FLEUR:GaAsMultiUForceXML (Failed)
17 - FLEUR:Fe_Kerker (Failed)
23 - FLEUR:CoMCDXML (Failed)
33 - FLEUR:CrystalFieldOutput (Failed)
36 - FLEUR:CwannXML (Failed)
37 - ValidateOutFiles (Failed)$ /disk-samsung/freebsd-ports/science/fleur/work/fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4/tests/test.pl CoMCDXML /disk-samsung/freebsd-ports/science/fleur/work/.build/fleur
MPI:
rm: /disk-samsung/freebsd-ports/science/fleur/work/fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4/Testing/CoMCDXML/work/*: No such file or directory
Configuration: /disk-samsung/freebsd-ports/science/fleur/work/.build/fleur -no_send
Test: Fleur Co MCD XML
Workdir: /disk-samsung/freebsd-ports/science/fleur/work/fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4/Testing/CoMCDXML/work
Stage: 1 / 2
Welcome to FLEUR (www.flapw.de)
MaX-Release 5.1 (www.max-centre.eu)
Now copying inp_dump.xml
========== k-point set info ==========
Selected k-point list: default
k-point list type: unspecified
Number of k points: 10
--------------------------------------------------------
Number of OMP-threads: 8
--------------------------------------------------------
Complex matrix made real
Complex matrix made real
Iteration: 1 Distance: 17.752506814053653
Complex matrix made real
Complex matrix made real
Iteration: 2 Distance: 17.140877669700256
*****************************************
Run finished successfully
Stop message:
all done
*****************************************
Rank:0 used
As requested by command line option usage data was not send, please send usage.json manually
STOP OK
Stage 1 passed
Stage: 2 / 2
Welcome to FLEUR (www.flapw.de)
MaX-Release 5.1 (www.max-centre.eu)
Moving old out.xml to out-001.xml.
Now copying inp_dump.xml
========== k-point set info ==========
Selected k-point list: default
k-point list type: unspecified
Number of k points: 10
--------------------------------------------------------
Number of OMP-threads: 8
--------------------------------------------------------
Complex matrix made real
Complex matrix made real
good ev = -3.1750961911586559
good ev = -1.8704112121232852
good ev = -1.8021789036381766
good ev = -3.1750961912203186
good ev = -1.8704112121829559
good ev = -1.8021789036973148
good ev = -3.1040437786011363
good ev = -1.8007052430467880
good ev = -1.7329867042493121
good ev = -3.1040437786536770
good ev = -1.8007052430974975
good ev = -1.7329867042995639
Makedos: 1
Local 1 11
Local 2 11
Local 3 11
Local 4 11
Local 5 11
Local 6 11
Local 7 11
Local 8 11
Local 9 11
Local 10 11
Local 11 11
Smooth: 1
WriteDos: 1
Local.1 Total INT Sym MT:1s MT:1p MT:1d MT:1f MT:2s MT:2p MT:2d MT:2f
done:Local.1
Local.2 Total INT Sym MT:1s MT:1p MT:1d MT:1f MT:2s MT:2p MT:2d MT:2f
done:Local.2
Makedos: 2
MCD 1 60
MCD 2 60
MCD 3 60
MCD 4 60
MCD 5 60
MCD 6 60
MCD 7 60
MCD 8 60
MCD 9 60
MCD 10 60
MCD 11 60
MCD 12 60
MCD 13 60
MCD 14 60
MCD 15 60
MCD 16 60
MCD 17 60
MCD 18 60
MCD 19 60
MCD 20 60
MCD 21 60
MCD 22 60
MCD 23 60
MCD 24 60
MCD 25 60
MCD 26 60
MCD 27 60
MCD 28 60
MCD 29 60
MCD 30 60
MCD 31 60
MCD 32 60
MCD 33 60
MCD 34 60
MCD 35 60
MCD 36 60
MCD 37 60
MCD 38 60
MCD 39 60
MCD 40 60
MCD 41 60
MCD 42 60
MCD 43 60
MCD 44 60
MCD 45 60
MCD 46 60
MCD 47 60
MCD 48 60
MCD 49 60
MCD 50 60
MCD 51 60
MCD 52 60
MCD 53 60
MCD 54 60
MCD 55 60
MCD 56 60
MCD 57 60
MCD 58 60
MCD 59 60
MCD 60 60
Smooth: 2
WriteDos: 2
MCD.1 At1NC1pos At1NC2pos At1NC3pos At1NC4pos At1NC5pos At1NC6pos At1NC7pos At1NC8pos At1NC9pos At1NC10pos At1NC1neg At1NC2neg At1NC3neg At1NC4neg At1NC5neg At1NC6neg At1NC7neg At1NC8neg At1NC9neg At1NC10neg At1NC1cir At1NC2cir At1NC3cir At1NC4cir At1NC5cir At1NC6cir At1NC7cir At1NC8cir At1NC9cir At1NC10cir At2NC1pos At2NC2pos At2NC3pos At2NC4pos At2NC5pos At2NC6pos At2NC7pos At2NC8pos At2NC9pos At2NC10pos At2NC1neg At2NC2neg At2NC3neg At2NC4neg At2NC5neg At2NC6neg At2NC7neg At2NC8neg At2NC9neg At2NC10neg At2NC1cir At2NC2cir At2NC3cir At2NC4cir At2NC5cir At2NC6cir At2NC7cir At2NC8cir At2NC9cir At2NC10cir
done:MCD.1
MCD.2 At1NC1pos At1NC2pos At1NC3pos At1NC4pos At1NC5pos At1NC6pos At1NC7pos At1NC8pos At1NC9pos At1NC10pos At1NC1neg At1NC2neg At1NC3neg At1NC4neg At1NC5neg At1NC6neg At1NC7neg At1NC8neg At1NC9neg At1NC10neg At1NC1cir At1NC2cir At1NC3cir At1NC4cir At1NC5cir At1NC6cir At1NC7cir At1NC8cir At1NC9cir At1NC10cir At2NC1pos At2NC2pos At2NC3pos At2NC4pos At2NC5pos At2NC6pos At2NC7pos At2NC8pos At2NC9pos At2NC10pos At2NC1neg At2NC2neg At2NC3neg At2NC4neg At2NC5neg At2NC6neg At2NC7neg At2NC8neg At2NC9neg At2NC10neg At2NC1cir At2NC2cir At2NC3cir At2NC4cir At2NC5cir At2NC6cir At2NC7cir At2NC8cir At2NC9cir At2NC10cir
done:MCD.2
Note: DOS data (together with different weights) is also stored in the banddos.hdf file.
A convenient way of extracting and plotting the data from that file is by making use of the
masci-tools (https://pypi.org/project/masci-tools/).
*****************************************
Run finished successfully
Stop message:
Charge density postprocessing done.
*****************************************
Rank:0 used
As requested by command line option usage data was not send, please send usage.json manually
STOP OK
Stage 2 failed
/disk-samsung/freebsd-ports/science/fleur/work/fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4/Testing/CoMCDXML/work/test_2.failed
cat: /disk-samsung/freebsd-ports/science/fleur/work/fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4/Testing/CoMCDXML/work/../Temporary/LastTest.log: No such file or directory
Test failed
Test failed at /disk-samsung/freebsd-ports/science/fleur/work/fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4/tests//scripts/jt.pm line 280.$ /disk-samsung/freebsd-ports/science/fleur/work/fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4/tests/test.pl Fe_fccXML /disk-samsung/freebsd-ports/science/fleur/work/.build/fleur
MPI:
Configuration: /disk-samsung/freebsd-ports/science/fleur/work/.build/fleur -no_send
Test: Fleur Fe fcc spin-spiral XML
Workdir: /disk-samsung/freebsd-ports/science/fleur/Testing/Fe_fccXML/work
Stage: 1 / 1
Welcome to FLEUR (www.flapw.de)
MaX-Release 5.1 (www.max-centre.eu)
I/O warning : failed to load external entity "relax.xml"
Now copying inp_dump.xml
========== k-point set info ==========
Selected k-point list: default
k-point list type: unspecified
Number of k points: 1
--------------------------------------------------------
Number of OMP-threads: 8
--------------------------------------------------------
Iteration: 1 Distance: 67.845281515711946
Iteration: 2 Distance: 64.838883012386006
Iteration: 3 Distance: 14.618468739276331
Iteration: 4 Distance: 8.2169217663502891
Iteration: 5 Distance: 1.3664555501802982
Iteration: 6 Distance: 0.54239696638599644
Iteration: 7 Distance: 0.25693352272275694
Iteration: 8 Distance: 4.0235591757000803E-002
Iteration: 9 Distance: 3.7618746776138953E-002
Iteration: 10 Distance: 5.7121808709861615E-003
Iteration: 11 Distance: 5.1001051471450034E-003
Iteration: 12 Distance: 2.9872192715914682E-004
Iteration: 13 Distance: 3.4327725813678697E-004
Iteration: 14 Distance: 6.9732135849326100E-004
Iteration: 15 Distance: 5.1042094605177417E-004
Iteration: 16 Distance: 1.2912213647819050E-004
Iteration: 17 Distance: 2.8218270791861858E-005
Iteration: 18 Distance: 2.0046591353857230E-005
Iteration: 19 Distance: 4.5406547627655929E-006
*****************************************
Run finished successfully
Stop message:
all done
*****************************************
Rank:0 used
As requested by command line option usage data was not send, please send usage.json manually
STOP OK
Stage 1 failed
/disk-samsung/freebsd-ports/science/fleur/Testing/Fe_fccXML/work/test_1.failed
cat: /disk-samsung/freebsd-ports/science/fleur/Testing/Fe_fccXML/work/../Temporary/LastTest.log: No such file or directory
Test failed
Test failed at /disk-samsung/freebsd-ports/science/fleur/work/fleur-0d3b9c4b71dc42ec0ba60fe5c6d2fce212e6fcd4/tests//scripts/jt.pm line 280.clang-12
OS: FreeBSD 13