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- nrr change during allocation (Courtesy of SdG) 

- Update of some EPW reference files because of remove of DOS for electron
- small teaking of some PW tolerence
- only consider the 5 first bands for eig test-suite
- addition of some pw folders to jobconfig (usefull when doing custom tests)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13682 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce 2017-08-03 16:17:53 +00:00
parent 98445e17fb
commit ac405580a1
17 changed files with 56125 additions and 60208 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
EPW/src/allocate_epwq.f90
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@ -78,7 +78,7 @@
! nnr_tg = local number of grid elements for task group FFT ( ~nr1*nr2*nr3/proc3 )
! --> tg = task group
! ALLOCATE (dmuxc ( dtgs%tg_nnr, nspin, nspin))
ALLOCATE (dmuxc ( dffts%nnr_tg, nspin, nspin))
ALLOCATE (dmuxc ( dffts%nnr, nspin, nspin))
!
ALLOCATE (eigqts ( nat))

18
test-suite/Makefile
View File

@ -40,22 +40,22 @@ run-tests-serial : run-tests-cp-serial run-tests-pw-serial
run-tests-parallel : run-tests-cp-parallel run-tests-pw-parallel
run-tests-cp-serial : clean prolog pseudo
run-tests-cp-serial : prolog pseudo
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=cp_all
run-tests-cp-parallel : clean prolog pseudo
run-tests-cp-parallel : prolog pseudo
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=cp_all
run-tests-pw-serial : clean prolog pseudo
run-tests-pw-serial : prolog pseudo
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=pw_all
run-tests-pw-parallel : clean prolog pseudo
run-tests-pw-parallel : prolog pseudo
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=pw_all
run-tests-ph-serial : clean prolog pseudo
run-tests-ph-serial : prolog pseudo
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=ph_all
run-tests-ph-parallel : clean prolog pseudo
run-tests-ph-parallel : prolog pseudo
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=ph_all
run-tests-epw-serial : clean prolog pseudo
@ -69,16 +69,16 @@ run-travis : clean prolog pseudo
run-custom-test : run-custom-test-serial
run-custom-test-serial : clean prolog pseudo
run-custom-test-serial : prolog pseudo
@if test -d $(testdir); then \
env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=$(testdir) ; fi
run-custom-test-parallel : clean prolog pseudo
run-custom-test-parallel : prolog pseudo
@if test -d $(testdir); then \
env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=$(testdir) ; fi
run-tests-xsd-pw-serial : clean prolog pseudo
run-tests-xsd-pw-serial : prolog pseudo
cd xsd_pw ; for file in ./*.in ; do \
echo "Running using $$file" ; \
env QE_USE_MPI=0 ../run-pw.sh -in $$file &> $$file.out ; \

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test-suite/epw_base/benchmark.out.SVN.inp=epw1.in.args=3
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test-suite/epw_base/benchmark.out.SVN.inp=epw2.in.args=3
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test-suite/epw_base/benchmark.out.SVN.inp=epw3.in.args=3
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test-suite/epw_base/benchmark.out.SVN.inp=epw4.in.args=3
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test-suite/epw_base/benchmark.out.SVN.inp=epw5.in.args=3
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test-suite/epw_base/benchmark.out.SVN.inp=epw6.in.args=3
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@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.4.2.0 (svn rev. 13615) starts on 25Jul2017 at 11:52: 9
Program EPW v.4.2.0 (svn rev. 13680) starts on 3Aug2017 at 15:51:14
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -36,8 +36,7 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
K-points division: npool = 4
Parallel version (MPI), running on 1 processors
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -111,15 +110,15 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 394Mb
Memory usage: VmHWM = 15Mb
VmPeak = 230Mb
===================================================================
Using uniform q-mesh: 6 6 6
Size of q point mesh for interpolation: 216
Using uniform k-mesh: 6 6 6
Size of k point mesh for interpolation: 432
Max number of k points per pool: 108
Max number of k points per pool: 432
Fermi energy coarse grid = 14.009584 eV
@ -133,7 +132,12 @@
ibndmax = 4 ebndmax = 1.021
Number of ep-matrix elements per pool : 2916 ~= 22.78 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 11664 ~= 91.12 Kb (@ 8 bytes/ DP)
===================================================================
Memory usage: VmHWM = 15Mb
VmPeak = 230Mb
===================================================================
===================================================================
Electron (Imaginary) Self-Energy in the Migdal Approximation
@ -144,7 +148,6 @@
Golden Rule strictly enforced with T = 0.025852 eV
Gaussian Broadening: 0.300000 eV, ngauss= 1
DOS = 0.097269 states/spin/eV/Unit Cell at Ef= 13.315717 eV
Progression iq (fine) = 50/ 216
Creation of a restart point
@ -159,17 +162,17 @@
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= 0.5751 eV Re[Sigma]= 61.184853 meV Im[Sigma]= 33.461911 meV Z= 1.001402 lam= -0.001400
E( 3 )= 0.5751 eV Re[Sigma]= 61.184853 meV Im[Sigma]= 33.461911 meV Z= 1.001402 lam= -0.001400
E( 4 )= 0.5751 eV Re[Sigma]= 61.184853 meV Im[Sigma]= 33.461911 meV Z= 1.001402 lam= -0.001400
E( 2 )= 0.5751 eV Re[Sigma]= 61.186239 meV Im[Sigma]= 33.462018 meV Z= 1.001401 lam= -0.001399
E( 3 )= 0.5751 eV Re[Sigma]= 61.186239 meV Im[Sigma]= 33.462018 meV Z= 1.001401 lam= -0.001399
E( 4 )= 0.5751 eV Re[Sigma]= 61.186239 meV Im[Sigma]= 33.462018 meV Z= 1.001401 lam= -0.001399
-------------------------------------------------------------------
ik = 2 coord.: 0.0000000 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181366 meV Im[Sigma]= 40.922195 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809279 meV Im[Sigma]= 118.814476 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809279 meV Im[Sigma]= 118.814476 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181801 meV Im[Sigma]= 40.922297 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810541 meV Im[Sigma]= 118.815238 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810541 meV Im[Sigma]= 118.815238 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
@ -199,25 +202,25 @@
ik = 6 coord.: 0.0000000 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181564 meV Im[Sigma]= 40.922143 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809285 meV Im[Sigma]= 118.814558 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809285 meV Im[Sigma]= 118.814558 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181880 meV Im[Sigma]= 40.922367 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810486 meV Im[Sigma]= 118.815203 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810486 meV Im[Sigma]= 118.815203 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 7 coord.: 0.0000000 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.318403 meV Im[Sigma]= 41.071218 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313266 meV Im[Sigma]= 114.983724 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.313266 meV Im[Sigma]= 114.983724 meV Z= 1.118482 lam= -0.105931
E( 2 )= -2.3320 eV Re[Sigma]= -16.318645 meV Im[Sigma]= 41.071384 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313001 meV Im[Sigma]= 114.984318 meV Z= 1.118483 lam= -0.105932
E( 4 )= -0.1922 eV Re[Sigma]= 71.313001 meV Im[Sigma]= 114.984318 meV Z= 1.118483 lam= -0.105932
-------------------------------------------------------------------
ik = 8 coord.: 0.0000000 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908950 meV Im[Sigma]= 119.373126 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.410002 meV Im[Sigma]= 85.155557 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.410002 meV Im[Sigma]= 85.155557 meV Z= 1.034882 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909528 meV Im[Sigma]= 119.373528 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409949 meV Im[Sigma]= 85.155909 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409949 meV Im[Sigma]= 85.155909 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
@ -247,9 +250,9 @@
ik = 12 coord.: 0.0000000 0.1666667 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266521 meV Im[Sigma]= 37.799870 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350781 meV Im[Sigma]= 43.944327 meV Z= 1.034018 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584554 meV Im[Sigma]= 93.009472 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266613 meV Im[Sigma]= 37.800235 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350948 meV Im[Sigma]= 43.944229 meV Z= 1.034018 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.583949 meV Im[Sigma]= 93.009847 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -399,17 +402,17 @@
ik = 31 coord.: 0.0000000 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.318611 meV Im[Sigma]= 41.071196 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313284 meV Im[Sigma]= 114.984131 meV Z= 1.118483 lam= -0.105932
E( 4 )= -0.1922 eV Re[Sigma]= 71.313284 meV Im[Sigma]= 114.984131 meV Z= 1.118483 lam= -0.105932
E( 2 )= -2.3320 eV Re[Sigma]= -16.318781 meV Im[Sigma]= 41.071345 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.312948 meV Im[Sigma]= 114.984298 meV Z= 1.118483 lam= -0.105932
E( 4 )= -0.1922 eV Re[Sigma]= 71.312948 meV Im[Sigma]= 114.984298 meV Z= 1.118483 lam= -0.105932
-------------------------------------------------------------------
ik = 32 coord.: 0.0000000 0.8333333 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266463 meV Im[Sigma]= 37.799684 meV Z= 1.044054 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350772 meV Im[Sigma]= 43.944497 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.584444 meV Im[Sigma]= 93.009631 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266618 meV Im[Sigma]= 37.800258 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350905 meV Im[Sigma]= 43.944287 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.583889 meV Im[Sigma]= 93.009781 meV Z= 1.037671 lam= -0.036304
-------------------------------------------------------------------
@ -439,25 +442,25 @@
ik = 36 coord.: 0.0000000 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908916 meV Im[Sigma]= 119.373248 meV Z= 1.174266 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.409905 meV Im[Sigma]= 85.155429 meV Z= 1.034881 lam= -0.033705
E( 4 )= -1.2984 eV Re[Sigma]= 2.409905 meV Im[Sigma]= 85.155429 meV Z= 1.034881 lam= -0.033705
E( 2 )= -1.4688 eV Re[Sigma]= -18.909543 meV Im[Sigma]= 119.373585 meV Z= 1.174266 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.409919 meV Im[Sigma]= 85.155849 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409919 meV Im[Sigma]= 85.155849 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
ik = 37 coord.: 0.1666667 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181388 meV Im[Sigma]= 40.922198 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809279 meV Im[Sigma]= 118.814477 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809279 meV Im[Sigma]= 118.814477 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181802 meV Im[Sigma]= 40.922300 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810537 meV Im[Sigma]= 118.815223 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810537 meV Im[Sigma]= 118.815223 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 38 coord.: 0.1666667 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909015 meV Im[Sigma]= 119.373524 meV Z= 1.174267 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.410016 meV Im[Sigma]= 85.155493 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.410016 meV Im[Sigma]= 85.155493 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909540 meV Im[Sigma]= 119.373596 meV Z= 1.174266 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.409926 meV Im[Sigma]= 85.155841 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409926 meV Im[Sigma]= 85.155841 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
@ -487,33 +490,33 @@
ik = 42 coord.: 0.1666667 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920551 meV Im[Sigma]= 38.567971 meV Z= 1.045347 lam= -0.043380
E( 3 )= -3.1588 eV Re[Sigma]= -14.239734 meV Im[Sigma]= 43.800468 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261332 meV Im[Sigma]= 94.167897 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920556 meV Im[Sigma]= 38.568524 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239808 meV Im[Sigma]= 43.800377 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261366 meV Im[Sigma]= 94.168087 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
ik = 43 coord.: 0.1666667 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908958 meV Im[Sigma]= 119.373181 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409981 meV Im[Sigma]= 85.155553 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409981 meV Im[Sigma]= 85.155553 meV Z= 1.034882 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909527 meV Im[Sigma]= 119.373511 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409948 meV Im[Sigma]= 85.155906 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409948 meV Im[Sigma]= 85.155906 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
ik = 44 coord.: 0.1666667 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181506 meV Im[Sigma]= 40.922214 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809203 meV Im[Sigma]= 118.814444 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809203 meV Im[Sigma]= 118.814444 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181887 meV Im[Sigma]= 40.922389 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810480 meV Im[Sigma]= 118.815190 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810480 meV Im[Sigma]= 118.815190 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 45 coord.: 0.1666667 0.1666667 0.3333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920518 meV Im[Sigma]= 38.568189 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239703 meV Im[Sigma]= 43.800199 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261307 meV Im[Sigma]= 94.167771 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920564 meV Im[Sigma]= 38.568531 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239801 meV Im[Sigma]= 43.800374 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261366 meV Im[Sigma]= 94.168088 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
@ -551,9 +554,9 @@
ik = 50 coord.: 0.1666667 0.3333333 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266508 meV Im[Sigma]= 37.800012 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350738 meV Im[Sigma]= 43.943947 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584523 meV Im[Sigma]= 93.009437 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266620 meV Im[Sigma]= 37.800244 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350945 meV Im[Sigma]= 43.944229 meV Z= 1.034018 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.583946 meV Im[Sigma]= 93.009857 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -687,9 +690,9 @@
ik = 67 coord.: 0.1666667 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266543 meV Im[Sigma]= 37.800095 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350758 meV Im[Sigma]= 43.944048 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584297 meV Im[Sigma]= 93.009845 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266626 meV Im[Sigma]= 37.800267 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350902 meV Im[Sigma]= 43.944282 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.583886 meV Im[Sigma]= 93.009772 meV Z= 1.037671 lam= -0.036304
-------------------------------------------------------------------
@ -791,9 +794,9 @@
ik = 80 coord.: 0.3333333 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920493 meV Im[Sigma]= 38.568264 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239733 meV Im[Sigma]= 43.800085 meV Z= 1.033624 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261315 meV Im[Sigma]= 94.167871 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920565 meV Im[Sigma]= 38.568531 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239801 meV Im[Sigma]= 43.800372 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261365 meV Im[Sigma]= 94.168072 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
@ -1591,25 +1594,25 @@
ik = 180 coord.: 0.6666667 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920392 meV Im[Sigma]= 38.568434 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239975 meV Im[Sigma]= 43.799860 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261370 meV Im[Sigma]= 94.168517 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920561 meV Im[Sigma]= 38.568523 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239808 meV Im[Sigma]= 43.800391 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261363 meV Im[Sigma]= 94.168066 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
ik = 181 coord.: 0.8333333 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181516 meV Im[Sigma]= 40.922277 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809356 meV Im[Sigma]= 118.814703 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809356 meV Im[Sigma]= 118.814703 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181882 meV Im[Sigma]= 40.922356 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810483 meV Im[Sigma]= 118.815205 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810483 meV Im[Sigma]= 118.815205 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 182 coord.: 0.8333333 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920533 meV Im[Sigma]= 38.567971 meV Z= 1.045347 lam= -0.043380
E( 3 )= -3.1588 eV Re[Sigma]= -14.239717 meV Im[Sigma]= 43.800610 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261330 meV Im[Sigma]= 94.167707 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920555 meV Im[Sigma]= 38.568512 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239806 meV Im[Sigma]= 43.800388 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261369 meV Im[Sigma]= 94.168099 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
@ -1639,17 +1642,17 @@
ik = 186 coord.: 0.8333333 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908901 meV Im[Sigma]= 119.373121 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.410036 meV Im[Sigma]= 85.155694 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.410036 meV Im[Sigma]= 85.155694 meV Z= 1.034882 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909526 meV Im[Sigma]= 119.373516 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409947 meV Im[Sigma]= 85.155916 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409947 meV Im[Sigma]= 85.155916 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
ik = 187 coord.: 0.8333333 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266554 meV Im[Sigma]= 37.800014 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350747 meV Im[Sigma]= 43.944143 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584507 meV Im[Sigma]= 93.009524 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266625 meV Im[Sigma]= 37.800244 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350946 meV Im[Sigma]= 43.944237 meV Z= 1.034018 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.583944 meV Im[Sigma]= 93.009846 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -1831,17 +1834,17 @@
ik = 210 coord.: 0.8333333 0.6666667 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266561 meV Im[Sigma]= 37.799772 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350879 meV Im[Sigma]= 43.944495 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.584435 meV Im[Sigma]= 93.009989 meV Z= 1.037672 lam= -0.036305
E( 2 )= -5.1086 eV Re[Sigma]= -7.266625 meV Im[Sigma]= 37.800266 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350910 meV Im[Sigma]= 43.944288 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.583885 meV Im[Sigma]= 93.009765 meV Z= 1.037671 lam= -0.036304
-------------------------------------------------------------------
ik = 211 coord.: 0.8333333 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908845 meV Im[Sigma]= 119.373060 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409904 meV Im[Sigma]= 85.155639 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409904 meV Im[Sigma]= 85.155639 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909509 meV Im[Sigma]= 119.373577 meV Z= 1.174266 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.409923 meV Im[Sigma]= 85.155872 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409923 meV Im[Sigma]= 85.155872 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
@ -1871,31 +1874,31 @@
ik = 215 coord.: 0.8333333 0.8333333 0.6666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920369 meV Im[Sigma]= 38.568467 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239868 meV Im[Sigma]= 43.799780 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261402 meV Im[Sigma]= 94.168079 meV Z= 1.038996 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920558 meV Im[Sigma]= 38.568532 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239805 meV Im[Sigma]= 43.800362 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261366 meV Im[Sigma]= 94.168084 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
ik = 216 coord.: 0.8333333 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181473 meV Im[Sigma]= 40.922216 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809359 meV Im[Sigma]= 118.814552 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809359 meV Im[Sigma]= 118.814552 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181808 meV Im[Sigma]= 40.922313 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810516 meV Im[Sigma]= 118.815200 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810516 meV Im[Sigma]= 118.815200 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
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2 2 -2.3320 -16.1814 40.9222 1.0124 -0.0123
1 2 0.5751 61.1862 33.4620 1.0014 -0.0014
2 2 -2.3320 -16.1818 40.9223 1.0124 -0.0123
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11 2 -10.4911 0.0000 0.0000 1.0000 0.0000
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12 2 -5.1086 -7.2666 37.8002 1.0441 -0.0422
13 2 -8.9585 0.0000 0.0000 1.0000 0.0000
14 2 -6.6458 0.0000 0.0000 1.0000 0.0000
15 2 -6.4985 0.0000 0.0000 1.0000 0.0000
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33 2 -10.4911 0.0000 0.0000 1.0000 0.0000
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37 2 -2.3320 -16.1814 40.9222 1.0124 -0.0123
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36 2 -1.4688 -18.9095 119.3736 1.1743 -0.1484
37 2 -2.3320 -16.1818 40.9223 1.0124 -0.0123
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80 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
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181 2 -2.3320 -16.1815 40.9223 1.0124 -0.0123
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180 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
181 2 -2.3320 -16.1819 40.9224 1.0124 -0.0123
182 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
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187 2 -5.1086 -7.2666 37.8000 1.0441 -0.0422
186 2 -1.4688 -18.9095 119.3735 1.1743 -0.1484
187 2 -5.1086 -7.2666 37.8002 1.0441 -0.0422
188 2 -6.6458 0.0000 0.0000 1.0000 0.0000
189 2 -8.6883 0.0000 0.0000 1.0000 0.0000
190 2 -11.6547 0.0000 0.0000 1.0000 0.0000
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209 2 -6.6458 0.0000 0.0000 1.0000 0.0000
210 2 -5.1086 -7.2666 37.7998 1.0441 -0.0422
211 2 -1.4688 -18.9088 119.3731 1.1743 -0.1484
210 2 -5.1086 -7.2666 37.8003 1.0441 -0.0422
211 2 -1.4688 -18.9095 119.3736 1.1743 -0.1484
212 2 -6.6458 0.0000 0.0000 1.0000 0.0000
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216 2 -2.3320 -16.1815 40.9222 1.0124 -0.0123
215 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
216 2 -2.3320 -16.1818 40.9223 1.0124 -0.0123
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2 3 -0.1922 74.8093 118.8145 1.1237 -0.1101
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2 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
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4 3 -2.7008 0.0000 0.0000 1.0000 0.0000
5 3 -1.8301 0.0000 0.0000 1.0000 0.0000
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7 3 -0.1922 71.3133 114.9837 1.1185 -0.1059
8 3 -1.2984 2.4100 85.1556 1.0349 -0.0337
6 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
7 3 -0.1922 71.3130 114.9843 1.1185 -0.1059
8 3 -1.2984 2.4099 85.1559 1.0349 -0.0337
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12 3 -3.1588 -14.3509 43.9442 1.0340 -0.0329
13 3 -1.8301 0.0000 0.0000 1.0000 0.0000
14 3 -3.0304 0.0000 0.0000 1.0000 0.0000
15 3 -4.9505 0.0000 0.0000 1.0000 0.0000
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30 3 -3.0304 0.0000 0.0000 1.0000 0.0000
31 3 -0.1922 71.3133 114.9841 1.1185 -0.1059
32 3 -3.1588 -14.3508 43.9445 1.0340 -0.0329
31 3 -0.1922 71.3129 114.9843 1.1185 -0.1059
32 3 -3.1588 -14.3509 43.9443 1.0340 -0.0329
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37 3 -0.1922 74.8093 118.8145 1.1237 -0.1101
38 3 -1.2984 2.4100 85.1555 1.0349 -0.0337
36 3 -1.2984 2.4099 85.1558 1.0349 -0.0337
37 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
38 3 -1.2984 2.4099 85.1558 1.0349 -0.0337
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43 3 -1.2984 2.4100 85.1556 1.0349 -0.0337
44 3 -0.1922 74.8092 118.8144 1.1237 -0.1101
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42 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
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50 3 -3.1588 -14.3509 43.9442 1.0340 -0.0329
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67 3 -3.1588 -14.3509 43.9443 1.0340 -0.0329
68 3 -3.0304 0.0000 0.0000 1.0000 0.0000
69 3 -6.6454 0.0000 0.0000 1.0000 0.0000
70 3 -7.4860 0.0000 0.0000 1.0000 0.0000
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80 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
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181 3 -0.1922 74.8094 118.8147 1.1237 -0.1101
182 3 -3.1588 -14.2397 43.8006 1.0336 -0.0325
180 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
181 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
182 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
183 3 -4.9866 0.0000 0.0000 1.0000 0.0000
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187 3 -3.1588 -14.3507 43.9441 1.0340 -0.0329
186 3 -1.2984 2.4099 85.1559 1.0349 -0.0337
187 3 -3.1588 -14.3509 43.9442 1.0340 -0.0329
188 3 -3.0304 0.0000 0.0000 1.0000 0.0000
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190 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2310,26 +2313,26 @@
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211 3 -1.2984 2.4099 85.1556 1.0349 -0.0337
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211 3 -1.2984 2.4099 85.1559 1.0349 -0.0337
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216 3 -0.1922 74.8094 118.8146 1.1237 -0.1101
215 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
216 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
1 4 0.5751 61.1849 33.4619 1.0014 -0.0014
2 4 -0.1922 74.8093 118.8145 1.1237 -0.1101
1 4 0.5751 61.1862 33.4620 1.0014 -0.0014
2 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
3 4 -1.8301 0.0000 0.0000 1.0000 0.0000
4 4 -2.7008 0.0000 0.0000 1.0000 0.0000
5 4 -1.8301 0.0000 0.0000 1.0000 0.0000
6 4 -0.1922 74.8093 118.8146 1.1237 -0.1101
7 4 -0.1922 71.3133 114.9837 1.1185 -0.1059
8 4 -1.2984 2.4100 85.1556 1.0349 -0.0337
6 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
7 4 -0.1922 71.3130 114.9843 1.1185 -0.1059
8 4 -1.2984 2.4099 85.1559 1.0349 -0.0337
9 4 -2.3422 0.0000 0.0000 1.0000 0.0000
10 4 -3.6323 0.0000 0.0000 1.0000 0.0000
11 4 -2.3987 0.0000 0.0000 1.0000 0.0000
12 4 -0.6906 14.5846 93.0095 1.0377 -0.0363
12 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
13 4 -1.8301 0.0000 0.0000 1.0000 0.0000
14 4 -2.3422 0.0000 0.0000 1.0000 0.0000
15 4 -4.9505 0.0000 0.0000 1.0000 0.0000
@ -2348,26 +2351,26 @@
28 4 -5.6464 0.0000 0.0000 1.0000 0.0000
29 4 -4.9505 0.0000 0.0000 1.0000 0.0000
30 4 -2.3422 0.0000 0.0000 1.0000 0.0000
31 4 -0.1922 71.3133 114.9841 1.1185 -0.1059
32 4 -0.6906 14.5844 93.0096 1.0377 -0.0363
31 4 -0.1922 71.3129 114.9843 1.1185 -0.1059
32 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
33 4 -2.3987 0.0000 0.0000 1.0000 0.0000
34 4 -3.6323 0.0000 0.0000 1.0000 0.0000
35 4 -2.3422 0.0000 0.0000 1.0000 0.0000
36 4 -1.2984 2.4099 85.1554 1.0349 -0.0337
37 4 -0.1922 74.8093 118.8145 1.1237 -0.1101
38 4 -1.2984 2.4100 85.1555 1.0349 -0.0337
36 4 -1.2984 2.4099 85.1558 1.0349 -0.0337
37 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
38 4 -1.2984 2.4099 85.1558 1.0349 -0.0337
39 4 -2.3422 0.0000 0.0000 1.0000 0.0000
40 4 -3.6323 0.0000 0.0000 1.0000 0.0000
41 4 -2.3987 0.0000 0.0000 1.0000 0.0000
42 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
43 4 -1.2984 2.4100 85.1556 1.0349 -0.0337
44 4 -0.1922 74.8092 118.8144 1.1237 -0.1101
45 4 -0.6906 15.2613 94.1678 1.0390 -0.0375
42 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
43 4 -1.2984 2.4099 85.1559 1.0349 -0.0337
44 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
45 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
46 4 -2.3987 0.0000 0.0000 1.0000 0.0000
47 4 -3.6323 0.0000 0.0000 1.0000 0.0000
48 4 -2.3422 0.0000 0.0000 1.0000 0.0000
49 4 -2.3422 0.0000 0.0000 1.0000 0.0000
50 4 -0.6906 14.5845 93.0094 1.0377 -0.0363
50 4 -0.6906 14.5839 93.0099 1.0377 -0.0363
51 4 -2.3422 0.0000 0.0000 1.0000 0.0000
52 4 -3.6958 0.0000 0.0000 1.0000 0.0000
53 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2384,7 +2387,7 @@
64 4 -6.7958 0.0000 0.0000 1.0000 0.0000
65 4 -5.6464 0.0000 0.0000 1.0000 0.0000
66 4 -3.6958 0.0000 0.0000 1.0000 0.0000
67 4 -0.6906 14.5843 93.0098 1.0377 -0.0363
67 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
68 4 -2.3422 0.0000 0.0000 1.0000 0.0000
69 4 -3.6958 0.0000 0.0000 1.0000 0.0000
70 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2397,7 +2400,7 @@
77 4 -4.2949 0.0000 0.0000 1.0000 0.0000
78 4 -2.3987 0.0000 0.0000 1.0000 0.0000
79 4 -2.3422 0.0000 0.0000 1.0000 0.0000
80 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
80 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
81 4 -2.3422 0.0000 0.0000 1.0000 0.0000
82 4 -3.6958 0.0000 0.0000 1.0000 0.0000
83 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2497,14 +2500,14 @@
177 4 -4.9959 0.0000 0.0000 1.0000 0.0000
178 4 -3.6958 0.0000 0.0000 1.0000 0.0000
179 4 -2.3422 0.0000 0.0000 1.0000 0.0000
180 4 -0.6906 15.2614 94.1685 1.0390 -0.0375
181 4 -0.1922 74.8094 118.8147 1.1237 -0.1101
182 4 -0.6906 15.2613 94.1677 1.0390 -0.0375
180 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
181 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
182 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
183 4 -2.3987 0.0000 0.0000 1.0000 0.0000
184 4 -3.6323 0.0000 0.0000 1.0000 0.0000
185 4 -2.3422 0.0000 0.0000 1.0000 0.0000
186 4 -1.2984 2.4100 85.1557 1.0349 -0.0337
187 4 -0.6906 14.5845 93.0095 1.0377 -0.0363
186 4 -1.2984 2.4099 85.1559 1.0349 -0.0337
187 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
188 4 -2.3422 0.0000 0.0000 1.0000 0.0000
189 4 -3.6958 0.0000 0.0000 1.0000 0.0000
190 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2527,17 +2530,17 @@
207 4 -4.9959 0.0000 0.0000 1.0000 0.0000
208 4 -3.6958 0.0000 0.0000 1.0000 0.0000
209 4 -2.3422 0.0000 0.0000 1.0000 0.0000
210 4 -0.6906 14.5844 93.0100 1.0377 -0.0363
211 4 -1.2984 2.4099 85.1556 1.0349 -0.0337
210 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
211 4 -1.2984 2.4099 85.1559 1.0349 -0.0337
212 4 -2.3422 0.0000 0.0000 1.0000 0.0000
213 4 -3.6323 0.0000 0.0000 1.0000 0.0000
214 4 -2.3987 0.0000 0.0000 1.0000 0.0000
215 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
216 4 -0.1922 74.8094 118.8146 1.1237 -0.1101
216 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
===================================================================
Memory usage: VmHWM = 14Mb
VmPeak = 431Mb
Memory usage: VmHWM = 19Mb
VmPeak = 230Mb
===================================================================
@ -2549,16 +2552,16 @@
Electron-Phonon interpolation
ephwann : 0.52s CPU 0.56s WALL ( 1 calls)
ep-interp : 0.48s CPU 0.52s WALL ( 216 calls)
ephwann : 1.56s CPU 1.71s WALL ( 1 calls)
ep-interp : 1.50s CPU 1.65s WALL ( 216 calls)
DynW2B : 0.02s CPU 0.01s WALL ( 216 calls)
HamW2B : 0.24s CPU 0.26s WALL ( 23436 calls)
ephW2Bp : 0.08s CPU 0.10s WALL ( 1296 calls)
DynW2B : 0.01s CPU 0.01s WALL ( 216 calls)
HamW2B : 0.82s CPU 0.86s WALL ( 93744 calls)
ephW2Bp : 0.10s CPU 0.15s WALL ( 1296 calls)
Total program execution
EPW : 0.52s CPU 0.56s WALL
EPW : 1.56s CPU 1.71s WALL
Please consider citing:

354
test-suite/epw_base/benchmark.out.SVN.inp=epw7.in.args=3
View File

@ -27,7 +27,7 @@
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.4.2.0 (svn rev. 13615) starts on 25Jul2017 at 11:52:15
Program EPW v.4.2.0 (svn rev. 13680) starts on 3Aug2017 at 15:51:21
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -36,8 +36,7 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
K-points division: npool = 4
Parallel version (MPI), running on 1 processors
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
@ -111,15 +110,15 @@
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 12Mb
VmPeak = 394Mb
Memory usage: VmHWM = 15Mb
VmPeak = 230Mb
===================================================================
Using uniform q-mesh: 6 6 6
Size of q point mesh for interpolation: 216
Using uniform k-mesh: 6 6 6
Size of k point mesh for interpolation: 432
Max number of k points per pool: 108
Max number of k points per pool: 432
Fermi energy coarse grid = 14.009584 eV
@ -133,24 +132,29 @@
ibndmax = 4 ebndmax = 1.021
Number of ep-matrix elements per pool : 2916 ~= 22.78 Kb (@ 8 bytes/ DP)
Number of ep-matrix elements per pool : 11664 ~= 91.12 Kb (@ 8 bytes/ DP)
Restart from: 201/ 216
===================================================================
Memory usage: VmHWM = 15Mb
VmPeak = 230Mb
===================================================================
Average over degenerate eigenstates is performed
WARNING: only the eigenstates within the Fermi window are meaningful
ik = 1 coord.: 0.0000000 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= 0.5751 eV Re[Sigma]= 61.184853 meV Im[Sigma]= 33.461911 meV Z= 1.001402 lam= -0.001400
E( 3 )= 0.5751 eV Re[Sigma]= 61.184853 meV Im[Sigma]= 33.461911 meV Z= 1.001402 lam= -0.001400
E( 4 )= 0.5751 eV Re[Sigma]= 61.184853 meV Im[Sigma]= 33.461911 meV Z= 1.001402 lam= -0.001400
E( 2 )= 0.5751 eV Re[Sigma]= 61.186239 meV Im[Sigma]= 33.462018 meV Z= 1.001401 lam= -0.001399
E( 3 )= 0.5751 eV Re[Sigma]= 61.186239 meV Im[Sigma]= 33.462018 meV Z= 1.001401 lam= -0.001399
E( 4 )= 0.5751 eV Re[Sigma]= 61.186239 meV Im[Sigma]= 33.462018 meV Z= 1.001401 lam= -0.001399
-------------------------------------------------------------------
ik = 2 coord.: 0.0000000 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181366 meV Im[Sigma]= 40.922195 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809279 meV Im[Sigma]= 118.814476 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809279 meV Im[Sigma]= 118.814476 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181801 meV Im[Sigma]= 40.922297 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810541 meV Im[Sigma]= 118.815238 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810541 meV Im[Sigma]= 118.815238 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
@ -180,25 +184,25 @@
ik = 6 coord.: 0.0000000 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181564 meV Im[Sigma]= 40.922143 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809285 meV Im[Sigma]= 118.814558 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809285 meV Im[Sigma]= 118.814558 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181880 meV Im[Sigma]= 40.922367 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810486 meV Im[Sigma]= 118.815203 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810486 meV Im[Sigma]= 118.815203 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 7 coord.: 0.0000000 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.318403 meV Im[Sigma]= 41.071218 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313266 meV Im[Sigma]= 114.983724 meV Z= 1.118482 lam= -0.105931
E( 4 )= -0.1922 eV Re[Sigma]= 71.313266 meV Im[Sigma]= 114.983724 meV Z= 1.118482 lam= -0.105931
E( 2 )= -2.3320 eV Re[Sigma]= -16.318645 meV Im[Sigma]= 41.071384 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313001 meV Im[Sigma]= 114.984318 meV Z= 1.118483 lam= -0.105932
E( 4 )= -0.1922 eV Re[Sigma]= 71.313001 meV Im[Sigma]= 114.984318 meV Z= 1.118483 lam= -0.105932
-------------------------------------------------------------------
ik = 8 coord.: 0.0000000 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908950 meV Im[Sigma]= 119.373126 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.410002 meV Im[Sigma]= 85.155557 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.410002 meV Im[Sigma]= 85.155557 meV Z= 1.034882 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909528 meV Im[Sigma]= 119.373528 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409949 meV Im[Sigma]= 85.155909 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409949 meV Im[Sigma]= 85.155909 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
@ -228,9 +232,9 @@
ik = 12 coord.: 0.0000000 0.1666667 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266521 meV Im[Sigma]= 37.799870 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350781 meV Im[Sigma]= 43.944327 meV Z= 1.034018 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584554 meV Im[Sigma]= 93.009472 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266613 meV Im[Sigma]= 37.800235 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350948 meV Im[Sigma]= 43.944229 meV Z= 1.034018 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.583949 meV Im[Sigma]= 93.009847 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -380,17 +384,17 @@
ik = 31 coord.: 0.0000000 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.318611 meV Im[Sigma]= 41.071196 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.313284 meV Im[Sigma]= 114.984131 meV Z= 1.118483 lam= -0.105932
E( 4 )= -0.1922 eV Re[Sigma]= 71.313284 meV Im[Sigma]= 114.984131 meV Z= 1.118483 lam= -0.105932
E( 2 )= -2.3320 eV Re[Sigma]= -16.318781 meV Im[Sigma]= 41.071345 meV Z= 1.013485 lam= -0.013306
E( 3 )= -0.1922 eV Re[Sigma]= 71.312948 meV Im[Sigma]= 114.984298 meV Z= 1.118483 lam= -0.105932
E( 4 )= -0.1922 eV Re[Sigma]= 71.312948 meV Im[Sigma]= 114.984298 meV Z= 1.118483 lam= -0.105932
-------------------------------------------------------------------
ik = 32 coord.: 0.0000000 0.8333333 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266463 meV Im[Sigma]= 37.799684 meV Z= 1.044054 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350772 meV Im[Sigma]= 43.944497 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.584444 meV Im[Sigma]= 93.009631 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266618 meV Im[Sigma]= 37.800258 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350905 meV Im[Sigma]= 43.944287 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.583889 meV Im[Sigma]= 93.009781 meV Z= 1.037671 lam= -0.036304
-------------------------------------------------------------------
@ -420,25 +424,25 @@
ik = 36 coord.: 0.0000000 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908916 meV Im[Sigma]= 119.373248 meV Z= 1.174266 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.409905 meV Im[Sigma]= 85.155429 meV Z= 1.034881 lam= -0.033705
E( 4 )= -1.2984 eV Re[Sigma]= 2.409905 meV Im[Sigma]= 85.155429 meV Z= 1.034881 lam= -0.033705
E( 2 )= -1.4688 eV Re[Sigma]= -18.909543 meV Im[Sigma]= 119.373585 meV Z= 1.174266 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.409919 meV Im[Sigma]= 85.155849 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409919 meV Im[Sigma]= 85.155849 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
ik = 37 coord.: 0.1666667 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181388 meV Im[Sigma]= 40.922198 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809279 meV Im[Sigma]= 118.814477 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809279 meV Im[Sigma]= 118.814477 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181802 meV Im[Sigma]= 40.922300 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810537 meV Im[Sigma]= 118.815223 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810537 meV Im[Sigma]= 118.815223 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 38 coord.: 0.1666667 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.909015 meV Im[Sigma]= 119.373524 meV Z= 1.174267 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.410016 meV Im[Sigma]= 85.155493 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.410016 meV Im[Sigma]= 85.155493 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909540 meV Im[Sigma]= 119.373596 meV Z= 1.174266 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.409926 meV Im[Sigma]= 85.155841 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409926 meV Im[Sigma]= 85.155841 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
@ -468,33 +472,33 @@
ik = 42 coord.: 0.1666667 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920551 meV Im[Sigma]= 38.567971 meV Z= 1.045347 lam= -0.043380
E( 3 )= -3.1588 eV Re[Sigma]= -14.239734 meV Im[Sigma]= 43.800468 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261332 meV Im[Sigma]= 94.167897 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920556 meV Im[Sigma]= 38.568524 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239808 meV Im[Sigma]= 43.800377 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261366 meV Im[Sigma]= 94.168087 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
ik = 43 coord.: 0.1666667 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908958 meV Im[Sigma]= 119.373181 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409981 meV Im[Sigma]= 85.155553 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409981 meV Im[Sigma]= 85.155553 meV Z= 1.034882 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909527 meV Im[Sigma]= 119.373511 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409948 meV Im[Sigma]= 85.155906 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409948 meV Im[Sigma]= 85.155906 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
ik = 44 coord.: 0.1666667 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181506 meV Im[Sigma]= 40.922214 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809203 meV Im[Sigma]= 118.814444 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809203 meV Im[Sigma]= 118.814444 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181887 meV Im[Sigma]= 40.922389 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810480 meV Im[Sigma]= 118.815190 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810480 meV Im[Sigma]= 118.815190 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 45 coord.: 0.1666667 0.1666667 0.3333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920518 meV Im[Sigma]= 38.568189 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239703 meV Im[Sigma]= 43.800199 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261307 meV Im[Sigma]= 94.167771 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920564 meV Im[Sigma]= 38.568531 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239801 meV Im[Sigma]= 43.800374 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261366 meV Im[Sigma]= 94.168088 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
@ -532,9 +536,9 @@
ik = 50 coord.: 0.1666667 0.3333333 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266508 meV Im[Sigma]= 37.800012 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350738 meV Im[Sigma]= 43.943947 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584523 meV Im[Sigma]= 93.009437 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266620 meV Im[Sigma]= 37.800244 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350945 meV Im[Sigma]= 43.944229 meV Z= 1.034018 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.583946 meV Im[Sigma]= 93.009857 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -668,9 +672,9 @@
ik = 67 coord.: 0.1666667 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266543 meV Im[Sigma]= 37.800095 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350758 meV Im[Sigma]= 43.944048 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584297 meV Im[Sigma]= 93.009845 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266626 meV Im[Sigma]= 37.800267 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350902 meV Im[Sigma]= 43.944282 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.583886 meV Im[Sigma]= 93.009772 meV Z= 1.037671 lam= -0.036304
-------------------------------------------------------------------
@ -772,9 +776,9 @@
ik = 80 coord.: 0.3333333 0.1666667 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920493 meV Im[Sigma]= 38.568264 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239733 meV Im[Sigma]= 43.800085 meV Z= 1.033624 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261315 meV Im[Sigma]= 94.167871 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920565 meV Im[Sigma]= 38.568531 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239801 meV Im[Sigma]= 43.800372 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261365 meV Im[Sigma]= 94.168072 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
@ -1572,25 +1576,25 @@
ik = 180 coord.: 0.6666667 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920392 meV Im[Sigma]= 38.568434 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239975 meV Im[Sigma]= 43.799860 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261370 meV Im[Sigma]= 94.168517 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920561 meV Im[Sigma]= 38.568523 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239808 meV Im[Sigma]= 43.800391 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261363 meV Im[Sigma]= 94.168066 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
ik = 181 coord.: 0.8333333 0.0000000 0.0000000
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181516 meV Im[Sigma]= 40.922277 meV Z= 1.012446 lam= -0.012293
E( 3 )= -0.1922 eV Re[Sigma]= 74.809356 meV Im[Sigma]= 118.814703 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809356 meV Im[Sigma]= 118.814703 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181882 meV Im[Sigma]= 40.922356 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810483 meV Im[Sigma]= 118.815205 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810483 meV Im[Sigma]= 118.815205 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
ik = 182 coord.: 0.8333333 0.0000000 0.1666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920533 meV Im[Sigma]= 38.567971 meV Z= 1.045347 lam= -0.043380
E( 3 )= -3.1588 eV Re[Sigma]= -14.239717 meV Im[Sigma]= 43.800610 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261330 meV Im[Sigma]= 94.167707 meV Z= 1.038995 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920555 meV Im[Sigma]= 38.568512 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239806 meV Im[Sigma]= 43.800388 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261369 meV Im[Sigma]= 94.168099 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
@ -1620,17 +1624,17 @@
ik = 186 coord.: 0.8333333 0.0000000 0.8333333
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908901 meV Im[Sigma]= 119.373121 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.410036 meV Im[Sigma]= 85.155694 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.410036 meV Im[Sigma]= 85.155694 meV Z= 1.034882 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909526 meV Im[Sigma]= 119.373516 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409947 meV Im[Sigma]= 85.155916 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409947 meV Im[Sigma]= 85.155916 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
ik = 187 coord.: 0.8333333 0.1666667 0.0000000
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266554 meV Im[Sigma]= 37.800014 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350747 meV Im[Sigma]= 43.944143 meV Z= 1.034017 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.584507 meV Im[Sigma]= 93.009524 meV Z= 1.037672 lam= -0.036304
E( 2 )= -5.1086 eV Re[Sigma]= -7.266625 meV Im[Sigma]= 37.800244 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350946 meV Im[Sigma]= 43.944237 meV Z= 1.034018 lam= -0.032898
E( 4 )= -0.6906 eV Re[Sigma]= 14.583944 meV Im[Sigma]= 93.009846 meV Z= 1.037672 lam= -0.036304
-------------------------------------------------------------------
@ -1812,17 +1816,17 @@
ik = 210 coord.: 0.8333333 0.6666667 0.8333333
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -7.266561 meV Im[Sigma]= 37.799772 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350879 meV Im[Sigma]= 43.944495 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.584435 meV Im[Sigma]= 93.009989 meV Z= 1.037672 lam= -0.036305
E( 2 )= -5.1086 eV Re[Sigma]= -7.266625 meV Im[Sigma]= 37.800266 meV Z= 1.044055 lam= -0.042196
E( 3 )= -3.1588 eV Re[Sigma]= -14.350910 meV Im[Sigma]= 43.944288 meV Z= 1.034018 lam= -0.032899
E( 4 )= -0.6906 eV Re[Sigma]= 14.583885 meV Im[Sigma]= 93.009765 meV Z= 1.037671 lam= -0.036304
-------------------------------------------------------------------
ik = 211 coord.: 0.8333333 0.8333333 0.0000000
-------------------------------------------------------------------
E( 2 )= -1.4688 eV Re[Sigma]= -18.908845 meV Im[Sigma]= 119.373060 meV Z= 1.174266 lam= -0.148404
E( 3 )= -1.2984 eV Re[Sigma]= 2.409904 meV Im[Sigma]= 85.155639 meV Z= 1.034881 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409904 meV Im[Sigma]= 85.155639 meV Z= 1.034881 lam= -0.033706
E( 2 )= -1.4688 eV Re[Sigma]= -18.909509 meV Im[Sigma]= 119.373577 meV Z= 1.174266 lam= -0.148405
E( 3 )= -1.2984 eV Re[Sigma]= 2.409923 meV Im[Sigma]= 85.155872 meV Z= 1.034882 lam= -0.033706
E( 4 )= -1.2984 eV Re[Sigma]= 2.409923 meV Im[Sigma]= 85.155872 meV Z= 1.034882 lam= -0.033706
-------------------------------------------------------------------
@ -1852,31 +1856,31 @@
ik = 215 coord.: 0.8333333 0.8333333 0.6666667
-------------------------------------------------------------------
E( 2 )= -5.1086 eV Re[Sigma]= -6.920369 meV Im[Sigma]= 38.568467 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239868 meV Im[Sigma]= 43.799780 meV Z= 1.033624 lam= -0.032530
E( 4 )= -0.6906 eV Re[Sigma]= 15.261402 meV Im[Sigma]= 94.168079 meV Z= 1.038996 lam= -0.037532
E( 2 )= -5.1086 eV Re[Sigma]= -6.920558 meV Im[Sigma]= 38.568532 meV Z= 1.045348 lam= -0.043381
E( 3 )= -3.1588 eV Re[Sigma]= -14.239805 meV Im[Sigma]= 43.800362 meV Z= 1.033625 lam= -0.032531
E( 4 )= -0.6906 eV Re[Sigma]= 15.261366 meV Im[Sigma]= 94.168084 meV Z= 1.038996 lam= -0.037532
-------------------------------------------------------------------
ik = 216 coord.: 0.8333333 0.8333333 0.8333333
-------------------------------------------------------------------
E( 2 )= -2.3320 eV Re[Sigma]= -16.181473 meV Im[Sigma]= 40.922216 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.809359 meV Im[Sigma]= 118.814552 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.809359 meV Im[Sigma]= 118.814552 meV Z= 1.123709 lam= -0.110090
E( 2 )= -2.3320 eV Re[Sigma]= -16.181808 meV Im[Sigma]= 40.922313 meV Z= 1.012445 lam= -0.012292
E( 3 )= -0.1922 eV Re[Sigma]= 74.810516 meV Im[Sigma]= 118.815200 meV Z= 1.123709 lam= -0.110090
E( 4 )= -0.1922 eV Re[Sigma]= 74.810516 meV Im[Sigma]= 118.815200 meV Z= 1.123709 lam= -0.110090
-------------------------------------------------------------------
1 2 0.5751 61.1849 33.4619 1.0014 -0.0014
2 2 -2.3320 -16.1814 40.9222 1.0124 -0.0123
1 2 0.5751 61.1862 33.4620 1.0014 -0.0014
2 2 -2.3320 -16.1818 40.9223 1.0124 -0.0123
3 2 -8.9585 0.0000 0.0000 1.0000 0.0000
4 2 -13.8072 0.0000 0.0000 1.0000 0.0000
5 2 -8.9585 0.0000 0.0000 1.0000 0.0000
6 2 -2.3320 -16.1816 40.9221 1.0124 -0.0123
7 2 -2.3320 -16.3184 41.0712 1.0135 -0.0133
8 2 -1.4688 -18.9089 119.3731 1.1743 -0.1484
6 2 -2.3320 -16.1819 40.9224 1.0124 -0.0123
7 2 -2.3320 -16.3186 41.0714 1.0135 -0.0133
8 2 -1.4688 -18.9095 119.3735 1.1743 -0.1484
9 2 -6.6458 0.0000 0.0000 1.0000 0.0000
10 2 -12.1777 0.0000 0.0000 1.0000 0.0000
11 2 -10.4911 0.0000 0.0000 1.0000 0.0000
12 2 -5.1086 -7.2665 37.7999 1.0441 -0.0422
12 2 -5.1086 -7.2666 37.8002 1.0441 -0.0422
13 2 -8.9585 0.0000 0.0000 1.0000 0.0000
14 2 -6.6458 0.0000 0.0000 1.0000 0.0000
15 2 -6.4985 0.0000 0.0000 1.0000 0.0000
@ -1895,26 +1899,26 @@
28 2 -10.0058 0.0000 0.0000 1.0000 0.0000
29 2 -6.4985 0.0000 0.0000 1.0000 0.0000
30 2 -6.6458 0.0000 0.0000 1.0000 0.0000
31 2 -2.3320 -16.3186 41.0712 1.0135 -0.0133
32 2 -5.1086 -7.2665 37.7997 1.0441 -0.0422
31 2 -2.3320 -16.3188 41.0713 1.0135 -0.0133
32 2 -5.1086 -7.2666 37.8003 1.0441 -0.0422
33 2 -10.4911 0.0000 0.0000 1.0000 0.0000
34 2 -12.1777 0.0000 0.0000 1.0000 0.0000
35 2 -6.6458 0.0000 0.0000 1.0000 0.0000
36 2 -1.4688 -18.9089 119.3732 1.1743 -0.1484
37 2 -2.3320 -16.1814 40.9222 1.0124 -0.0123
38 2 -1.4688 -18.9090 119.3735 1.1743 -0.1484
36 2 -1.4688 -18.9095 119.3736 1.1743 -0.1484
37 2 -2.3320 -16.1818 40.9223 1.0124 -0.0123
38 2 -1.4688 -18.9095 119.3736 1.1743 -0.1484
39 2 -6.6458 0.0000 0.0000 1.0000 0.0000
40 2 -12.1777 0.0000 0.0000 1.0000 0.0000
41 2 -10.4911 0.0000 0.0000 1.0000 0.0000
42 2 -5.1086 -6.9206 38.5680 1.0453 -0.0434
43 2 -1.4688 -18.9090 119.3732 1.1743 -0.1484
44 2 -2.3320 -16.1815 40.9222 1.0124 -0.0123
45 2 -5.1086 -6.9205 38.5682 1.0453 -0.0434
42 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
43 2 -1.4688 -18.9095 119.3735 1.1743 -0.1484
44 2 -2.3320 -16.1819 40.9224 1.0124 -0.0123
45 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
46 2 -10.4911 0.0000 0.0000 1.0000 0.0000
47 2 -12.1777 0.0000 0.0000 1.0000 0.0000
48 2 -6.6458 0.0000 0.0000 1.0000 0.0000
49 2 -6.6458 0.0000 0.0000 1.0000 0.0000
50 2 -5.1086 -7.2665 37.8000 1.0441 -0.0422
50 2 -5.1086 -7.2666 37.8002 1.0441 -0.0422
51 2 -6.6458 0.0000 0.0000 1.0000 0.0000
52 2 -8.6883 0.0000 0.0000 1.0000 0.0000
53 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -1931,7 +1935,7 @@
64 2 -11.5030 0.0000 0.0000 1.0000 0.0000
65 2 -10.0058 0.0000 0.0000 1.0000 0.0000
66 2 -8.6883 0.0000 0.0000 1.0000 0.0000
67 2 -5.1086 -7.2665 37.8001 1.0441 -0.0422
67 2 -5.1086 -7.2666 37.8003 1.0441 -0.0422
68 2 -6.6458 0.0000 0.0000 1.0000 0.0000
69 2 -8.6883 0.0000 0.0000 1.0000 0.0000
70 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -1944,7 +1948,7 @@
77 2 -10.4027 0.0000 0.0000 1.0000 0.0000
78 2 -10.4911 0.0000 0.0000 1.0000 0.0000
79 2 -6.6458 0.0000 0.0000 1.0000 0.0000
80 2 -5.1086 -6.9205 38.5683 1.0453 -0.0434
80 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
81 2 -6.6458 0.0000 0.0000 1.0000 0.0000
82 2 -8.6883 0.0000 0.0000 1.0000 0.0000
83 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -2044,14 +2048,14 @@
177 2 -11.6547 0.0000 0.0000 1.0000 0.0000
178 2 -8.6883 0.0000 0.0000 1.0000 0.0000
179 2 -6.6458 0.0000 0.0000 1.0000 0.0000
180 2 -5.1086 -6.9204 38.5684 1.0453 -0.0434
181 2 -2.3320 -16.1815 40.9223 1.0124 -0.0123
182 2 -5.1086 -6.9205 38.5680 1.0453 -0.0434
180 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
181 2 -2.3320 -16.1819 40.9224 1.0124 -0.0123
182 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
183 2 -10.4911 0.0000 0.0000 1.0000 0.0000
184 2 -12.1777 0.0000 0.0000 1.0000 0.0000
185 2 -6.6458 0.0000 0.0000 1.0000 0.0000
186 2 -1.4688 -18.9089 119.3731 1.1743 -0.1484
187 2 -5.1086 -7.2666 37.8000 1.0441 -0.0422
186 2 -1.4688 -18.9095 119.3735 1.1743 -0.1484
187 2 -5.1086 -7.2666 37.8002 1.0441 -0.0422
188 2 -6.6458 0.0000 0.0000 1.0000 0.0000
189 2 -8.6883 0.0000 0.0000 1.0000 0.0000
190 2 -11.6547 0.0000 0.0000 1.0000 0.0000
@ -2074,26 +2078,26 @@
207 2 -11.6547 0.0000 0.0000 1.0000 0.0000
208 2 -8.6883 0.0000 0.0000 1.0000 0.0000
209 2 -6.6458 0.0000 0.0000 1.0000 0.0000
210 2 -5.1086 -7.2666 37.7998 1.0441 -0.0422
211 2 -1.4688 -18.9088 119.3731 1.1743 -0.1484
210 2 -5.1086 -7.2666 37.8003 1.0441 -0.0422
211 2 -1.4688 -18.9095 119.3736 1.1743 -0.1484
212 2 -6.6458 0.0000 0.0000 1.0000 0.0000
213 2 -12.1777 0.0000 0.0000 1.0000 0.0000
214 2 -10.4911 0.0000 0.0000 1.0000 0.0000
215 2 -5.1086 -6.9204 38.5685 1.0453 -0.0434
216 2 -2.3320 -16.1815 40.9222 1.0124 -0.0123
215 2 -5.1086 -6.9206 38.5685 1.0453 -0.0434
216 2 -2.3320 -16.1818 40.9223 1.0124 -0.0123
1 3 0.5751 61.1849 33.4619 1.0014 -0.0014
2 3 -0.1922 74.8093 118.8145 1.1237 -0.1101
1 3 0.5751 61.1862 33.4620 1.0014 -0.0014
2 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
3 3 -1.8301 0.0000 0.0000 1.0000 0.0000
4 3 -2.7008 0.0000 0.0000 1.0000 0.0000
5 3 -1.8301 0.0000 0.0000 1.0000 0.0000
6 3 -0.1922 74.8093 118.8146 1.1237 -0.1101
7 3 -0.1922 71.3133 114.9837 1.1185 -0.1059
8 3 -1.2984 2.4100 85.1556 1.0349 -0.0337
6 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
7 3 -0.1922 71.3130 114.9843 1.1185 -0.1059
8 3 -1.2984 2.4099 85.1559 1.0349 -0.0337
9 3 -3.0304 0.0000 0.0000 1.0000 0.0000
10 3 -4.2773 0.0000 0.0000 1.0000 0.0000
11 3 -4.9866 0.0000 0.0000 1.0000 0.0000
12 3 -3.1588 -14.3508 43.9443 1.0340 -0.0329
12 3 -3.1588 -14.3509 43.9442 1.0340 -0.0329
13 3 -1.8301 0.0000 0.0000 1.0000 0.0000
14 3 -3.0304 0.0000 0.0000 1.0000 0.0000
15 3 -4.9505 0.0000 0.0000 1.0000 0.0000
@ -2112,26 +2116,26 @@
28 3 -7.0350 0.0000 0.0000 1.0000 0.0000
29 3 -4.9505 0.0000 0.0000 1.0000 0.0000
30 3 -3.0304 0.0000 0.0000 1.0000 0.0000
31 3 -0.1922 71.3133 114.9841 1.1185 -0.1059
32 3 -3.1588 -14.3508 43.9445 1.0340 -0.0329
31 3 -0.1922 71.3129 114.9843 1.1185 -0.1059
32 3 -3.1588 -14.3509 43.9443 1.0340 -0.0329
33 3 -4.9866 0.0000 0.0000 1.0000 0.0000
34 3 -4.2773 0.0000 0.0000 1.0000 0.0000
35 3 -3.0304 0.0000 0.0000 1.0000 0.0000
36 3 -1.2984 2.4099 85.1554 1.0349 -0.0337
37 3 -0.1922 74.8093 118.8145 1.1237 -0.1101
38 3 -1.2984 2.4100 85.1555 1.0349 -0.0337
36 3 -1.2984 2.4099 85.1558 1.0349 -0.0337
37 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
38 3 -1.2984 2.4099 85.1558 1.0349 -0.0337
39 3 -3.0304 0.0000 0.0000 1.0000 0.0000
40 3 -4.2773 0.0000 0.0000 1.0000 0.0000
41 3 -4.9866 0.0000 0.0000 1.0000 0.0000
42 3 -3.1588 -14.2397 43.8005 1.0336 -0.0325
43 3 -1.2984 2.4100 85.1556 1.0349 -0.0337
44 3 -0.1922 74.8092 118.8144 1.1237 -0.1101
45 3 -3.1588 -14.2397 43.8002 1.0336 -0.0325
42 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
43 3 -1.2984 2.4099 85.1559 1.0349 -0.0337
44 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
45 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
46 3 -4.9866 0.0000 0.0000 1.0000 0.0000
47 3 -4.2773 0.0000 0.0000 1.0000 0.0000
48 3 -3.0304 0.0000 0.0000 1.0000 0.0000
49 3 -3.0304 0.0000 0.0000 1.0000 0.0000
50 3 -3.1588 -14.3507 43.9439 1.0340 -0.0329
50 3 -3.1588 -14.3509 43.9442 1.0340 -0.0329
51 3 -3.0304 0.0000 0.0000 1.0000 0.0000
52 3 -6.6454 0.0000 0.0000 1.0000 0.0000
53 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2148,7 +2152,7 @@
64 3 -8.1512 0.0000 0.0000 1.0000 0.0000
65 3 -7.0350 0.0000 0.0000 1.0000 0.0000
66 3 -6.6454 0.0000 0.0000 1.0000 0.0000
67 3 -3.1588 -14.3508 43.9440 1.0340 -0.0329
67 3 -3.1588 -14.3509 43.9443 1.0340 -0.0329
68 3 -3.0304 0.0000 0.0000 1.0000 0.0000
69 3 -6.6454 0.0000 0.0000 1.0000 0.0000
70 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2161,7 +2165,7 @@
77 3 -9.1973 0.0000 0.0000 1.0000 0.0000
78 3 -4.9866 0.0000 0.0000 1.0000 0.0000
79 3 -3.0304 0.0000 0.0000 1.0000 0.0000
80 3 -3.1588 -14.2397 43.8001 1.0336 -0.0325
80 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
81 3 -3.0304 0.0000 0.0000 1.0000 0.0000
82 3 -6.6454 0.0000 0.0000 1.0000 0.0000
83 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2261,14 +2265,14 @@
177 3 -7.4860 0.0000 0.0000 1.0000 0.0000
178 3 -6.6454 0.0000 0.0000 1.0000 0.0000
179 3 -3.0304 0.0000 0.0000 1.0000 0.0000
180 3 -3.1588 -14.2400 43.7999 1.0336 -0.0325
181 3 -0.1922 74.8094 118.8147 1.1237 -0.1101
182 3 -3.1588 -14.2397 43.8006 1.0336 -0.0325
180 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
181 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
182 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
183 3 -4.9866 0.0000 0.0000 1.0000 0.0000
184 3 -4.2773 0.0000 0.0000 1.0000 0.0000
185 3 -3.0304 0.0000 0.0000 1.0000 0.0000
186 3 -1.2984 2.4100 85.1557 1.0349 -0.0337
187 3 -3.1588 -14.3507 43.9441 1.0340 -0.0329
186 3 -1.2984 2.4099 85.1559 1.0349 -0.0337
187 3 -3.1588 -14.3509 43.9442 1.0340 -0.0329
188 3 -3.0304 0.0000 0.0000 1.0000 0.0000
189 3 -6.6454 0.0000 0.0000 1.0000 0.0000
190 3 -7.4860 0.0000 0.0000 1.0000 0.0000
@ -2291,26 +2295,26 @@
207 3 -7.4860 0.0000 0.0000 1.0000 0.0000
208 3 -6.6454 0.0000 0.0000 1.0000 0.0000
209 3 -3.0304 0.0000 0.0000 1.0000 0.0000
210 3 -3.1588 -14.3509 43.9445 1.0340 -0.0329
211 3 -1.2984 2.4099 85.1556 1.0349 -0.0337
210 3 -3.1588 -14.3509 43.9443 1.0340 -0.0329
211 3 -1.2984 2.4099 85.1559 1.0349 -0.0337
212 3 -3.0304 0.0000 0.0000 1.0000 0.0000
213 3 -4.2773 0.0000 0.0000 1.0000 0.0000
214 3 -4.9866 0.0000 0.0000 1.0000 0.0000
215 3 -3.1588 -14.2399 43.7998 1.0336 -0.0325
216 3 -0.1922 74.8094 118.8146 1.1237 -0.1101
215 3 -3.1588 -14.2398 43.8004 1.0336 -0.0325
216 3 -0.1922 74.8105 118.8152 1.1237 -0.1101
1 4 0.5751 61.1849 33.4619 1.0014 -0.0014
2 4 -0.1922 74.8093 118.8145 1.1237 -0.1101
1 4 0.5751 61.1862 33.4620 1.0014 -0.0014
2 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
3 4 -1.8301 0.0000 0.0000 1.0000 0.0000
4 4 -2.7008 0.0000 0.0000 1.0000 0.0000
5 4 -1.8301 0.0000 0.0000 1.0000 0.0000
6 4 -0.1922 74.8093 118.8146 1.1237 -0.1101
7 4 -0.1922 71.3133 114.9837 1.1185 -0.1059
8 4 -1.2984 2.4100 85.1556 1.0349 -0.0337
6 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
7 4 -0.1922 71.3130 114.9843 1.1185 -0.1059
8 4 -1.2984 2.4099 85.1559 1.0349 -0.0337
9 4 -2.3422 0.0000 0.0000 1.0000 0.0000
10 4 -3.6323 0.0000 0.0000 1.0000 0.0000
11 4 -2.3987 0.0000 0.0000 1.0000 0.0000
12 4 -0.6906 14.5846 93.0095 1.0377 -0.0363
12 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
13 4 -1.8301 0.0000 0.0000 1.0000 0.0000
14 4 -2.3422 0.0000 0.0000 1.0000 0.0000
15 4 -4.9505 0.0000 0.0000 1.0000 0.0000
@ -2329,26 +2333,26 @@
28 4 -5.6464 0.0000 0.0000 1.0000 0.0000
29 4 -4.9505 0.0000 0.0000 1.0000 0.0000
30 4 -2.3422 0.0000 0.0000 1.0000 0.0000
31 4 -0.1922 71.3133 114.9841 1.1185 -0.1059
32 4 -0.6906 14.5844 93.0096 1.0377 -0.0363
31 4 -0.1922 71.3129 114.9843 1.1185 -0.1059
32 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
33 4 -2.3987 0.0000 0.0000 1.0000 0.0000
34 4 -3.6323 0.0000 0.0000 1.0000 0.0000
35 4 -2.3422 0.0000 0.0000 1.0000 0.0000
36 4 -1.2984 2.4099 85.1554 1.0349 -0.0337
37 4 -0.1922 74.8093 118.8145 1.1237 -0.1101
38 4 -1.2984 2.4100 85.1555 1.0349 -0.0337
36 4 -1.2984 2.4099 85.1558 1.0349 -0.0337
37 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
38 4 -1.2984 2.4099 85.1558 1.0349 -0.0337
39 4 -2.3422 0.0000 0.0000 1.0000 0.0000
40 4 -3.6323 0.0000 0.0000 1.0000 0.0000
41 4 -2.3987 0.0000 0.0000 1.0000 0.0000
42 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
43 4 -1.2984 2.4100 85.1556 1.0349 -0.0337
44 4 -0.1922 74.8092 118.8144 1.1237 -0.1101
45 4 -0.6906 15.2613 94.1678 1.0390 -0.0375
42 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
43 4 -1.2984 2.4099 85.1559 1.0349 -0.0337
44 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
45 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
46 4 -2.3987 0.0000 0.0000 1.0000 0.0000
47 4 -3.6323 0.0000 0.0000 1.0000 0.0000
48 4 -2.3422 0.0000 0.0000 1.0000 0.0000
49 4 -2.3422 0.0000 0.0000 1.0000 0.0000
50 4 -0.6906 14.5845 93.0094 1.0377 -0.0363
50 4 -0.6906 14.5839 93.0099 1.0377 -0.0363
51 4 -2.3422 0.0000 0.0000 1.0000 0.0000
52 4 -3.6958 0.0000 0.0000 1.0000 0.0000
53 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2365,7 +2369,7 @@
64 4 -6.7958 0.0000 0.0000 1.0000 0.0000
65 4 -5.6464 0.0000 0.0000 1.0000 0.0000
66 4 -3.6958 0.0000 0.0000 1.0000 0.0000
67 4 -0.6906 14.5843 93.0098 1.0377 -0.0363
67 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
68 4 -2.3422 0.0000 0.0000 1.0000 0.0000
69 4 -3.6958 0.0000 0.0000 1.0000 0.0000
70 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2378,7 +2382,7 @@
77 4 -4.2949 0.0000 0.0000 1.0000 0.0000
78 4 -2.3987 0.0000 0.0000 1.0000 0.0000
79 4 -2.3422 0.0000 0.0000 1.0000 0.0000
80 4 -0.6906 15.2613 94.1679 1.0390 -0.0375
80 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
81 4 -2.3422 0.0000 0.0000 1.0000 0.0000
82 4 -3.6958 0.0000 0.0000 1.0000 0.0000
83 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2478,14 +2482,14 @@
177 4 -4.9959 0.0000 0.0000 1.0000 0.0000
178 4 -3.6958 0.0000 0.0000 1.0000 0.0000
179 4 -2.3422 0.0000 0.0000 1.0000 0.0000
180 4 -0.6906 15.2614 94.1685 1.0390 -0.0375
181 4 -0.1922 74.8094 118.8147 1.1237 -0.1101
182 4 -0.6906 15.2613 94.1677 1.0390 -0.0375
180 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
181 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
182 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
183 4 -2.3987 0.0000 0.0000 1.0000 0.0000
184 4 -3.6323 0.0000 0.0000 1.0000 0.0000
185 4 -2.3422 0.0000 0.0000 1.0000 0.0000
186 4 -1.2984 2.4100 85.1557 1.0349 -0.0337
187 4 -0.6906 14.5845 93.0095 1.0377 -0.0363
186 4 -1.2984 2.4099 85.1559 1.0349 -0.0337
187 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
188 4 -2.3422 0.0000 0.0000 1.0000 0.0000
189 4 -3.6958 0.0000 0.0000 1.0000 0.0000
190 4 -4.9959 0.0000 0.0000 1.0000 0.0000
@ -2508,17 +2512,17 @@
207 4 -4.9959 0.0000 0.0000 1.0000 0.0000
208 4 -3.6958 0.0000 0.0000 1.0000 0.0000
209 4 -2.3422 0.0000 0.0000 1.0000 0.0000
210 4 -0.6906 14.5844 93.0100 1.0377 -0.0363
211 4 -1.2984 2.4099 85.1556 1.0349 -0.0337
210 4 -0.6906 14.5839 93.0098 1.0377 -0.0363
211 4 -1.2984 2.4099 85.1559 1.0349 -0.0337
212 4 -2.3422 0.0000 0.0000 1.0000 0.0000
213 4 -3.6323 0.0000 0.0000 1.0000 0.0000
214 4 -2.3987 0.0000 0.0000 1.0000 0.0000
215 4 -0.6906 15.2614 94.1681 1.0390 -0.0375
216 4 -0.1922 74.8094 118.8146 1.1237 -0.1101
216 4 -0.1922 74.8105 118.8152 1.1237 -0.1101
===================================================================
Memory usage: VmHWM = 15Mb
VmPeak = 431Mb
Memory usage: VmHWM = 18Mb
VmPeak = 230Mb
===================================================================
@ -2530,16 +2534,16 @@
Electron-Phonon interpolation
ephwann : 0.09s CPU 0.09s WALL ( 1 calls)
ep-interp : 0.05s CPU 0.05s WALL ( 16 calls)
ephwann : 0.16s CPU 0.18s WALL ( 1 calls)
ep-interp : 0.12s CPU 0.13s WALL ( 16 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 16 calls)
HamW2B : 0.02s CPU 0.02s WALL ( 1836 calls)
ephW2Bp : 0.00s CPU 0.01s WALL ( 96 calls)
HamW2B : 0.06s CPU 0.07s WALL ( 7344 calls)
ephW2Bp : 0.02s CPU 0.01s WALL ( 96 calls)
Total program execution
EPW : 0.09s CPU 0.09s WALL
EPW : 0.16s CPU 0.18s WALL
Please consider citing:

1874
test-suite/epw_metal/benchmark.out.SVN.inp=epw.in.args=3
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File diff suppressed because it is too large Load Diff

1454
test-suite/epw_polar/benchmark.out.SVN.inp=epw1.in.args=3
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File diff suppressed because it is too large Load Diff

1461
test-suite/epw_polar/benchmark.out.SVN.inp=epw2.in.args=3
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File diff suppressed because it is too large Load Diff

9120
test-suite/epw_soc/benchmark.out.SVN.inp=epw.in.args=3
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File diff suppressed because it is too large Load Diff

9372
test-suite/epw_soc/benchmark.out.SVN.inp=epw2.in.args=3
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File diff suppressed because it is too large Load Diff

2
test-suite/extract-pw.x
View File

@ -13,7 +13,7 @@ e1=`grep ! $fname | tail -1 | awk '{printf "%12.6f\n", $5}'`
n1=`grep 'convergence has' $fname | tail -1 | awk '{print $6}'`
f1=`grep "Total force" $fname | head -1 | awk '{printf "%8.4f\n", $4}'`
p1=`grep "P= " $fname | tail -1 | awk '{print $6}'`
band=`sed -n "/bands (ev)/{n;n;p}" $fname | awk '{print $1; print $2; print $3; print $4; print $5; print $6; print $7; print $8 }'`
band=`sed -n "/bands (ev)/{n;n;p}" $fname | awk '{print $1; print $2; print $3; print $4; print $5 }'`
# NSCF
ef1=`grep Fermi $fname | awk '{print $5}'`

24
test-suite/jobconfig
View File

@ -1,3 +1,7 @@
[pw_atom/]
program = PW
inputs_args = ('atom.in', ''), ('atom-lsda.in',''), ('atom-occ1.in',''), ('atom-occ2.in',''), ('atom-pbe.in',''), ('atom-sigmapbe.in', '')
[pw_b3lyp/]
program = PW
inputs_args = ('b3lyp-O.in', ''), ('b3lyp-h2o.in','')
@ -6,14 +10,26 @@ inputs_args = ('b3lyp-O.in', ''), ('b3lyp-h2o.in','')
program = PW
inputs_args = ('berry.in', ''), ('berry-1.in', ''), ('berry-2.in','')
[pw_noncolin/]
[pw_cluster/]
program = PW
inputs_args = ('noncolin.in' ,''), ('noncolin-1.in' ,''), ('noncolin-2.in' ,''), ('noncolin-cg.in' ,''), ('noncolin-constrain_angle.in' ,''), ('noncolin-constrain_atomic.in' ,''), ('noncolin-constrain_total.in' ,''), ('noncolin-hyb.in' ,'')
inputs_args = ('cluster1.in', ''), ('cluster2.in', ''), ('cluster3.in',''), ('cluster4.in','')
[pw_lsda/]
program = PW
inputs_args = ('lsda.in', ''), ('lsda-2.in', ''), ('lsda-cg.in', ''), ('lsda-mixing_localTF.in', ''), ('lsda-mixing_ndim.in', ''), ('lsda-mixing_TF.in', ''), ('lsda-nelup+neldw.in', ''), ('lsda-tot_magnetization.in', '')
[pw_metal/]
program = PW
inputs_args = ('metal.in' ,''), ('metal-2.in' ,''), ('metal-fermi_dirac.in' ,''), ('metal-gaussian.in' ,''), ('metal-tetrahedra-2.in' ,''), ('metal-tetrahedra.in' ,'')
[pw_noncolin/]
program = PW
inputs_args = ('noncolin.in' ,''), ('noncolin-1.in' ,''), ('noncolin-2.in' ,''), ('noncolin-cg.in' ,''), ('noncolin-constrain_angle.in' ,''), ('noncolin-constrain_atomic.in' ,''), ('noncolin-constrain_total.in' ,''), ('noncolin-hyb.in' ,'')
[pw_pawatom/]
program = PW
inputs_args = ('paw-atom.in', ''), ('paw-atom_l=2.in', ''), ('paw-atom_lda.in',''), ('paw-atom_spin.in',''), ('paw-atom_spin_lda.in',''), ('paw-atom_tqr.in',''), ('paw-bfgs.in',''), ('paw-vcbfgs.in','')
[pw_scf/]
program = PW
inputs_args = ('scf.in' ,''), ('scf-1.in' ,''), ('scf-2.in' ,''), ('scf-allfrac.in' ,''), ('scf-cg.in' ,''), ('scf-disk_io.in' ,''), ('scf-disk_io-1.in' ,''), ('scf-disk_io-2.in' ,''), ('scf-gamma.in' ,''), ('scf-k0.in' ,''), ('scf-kauto.in' ,''), ('scf-kcrys.in' ,''), ('scf-mixing_TF.in' ,''), ('scf-mixing_beta.in' ,''), ('scf-mixing_localTF.in' ,''), ('scf-mixing_ndim.in' ,''), ('scf-ncpp.in' ,''), ('scf-nofrac.in' ,''), ('scf-occ.in' ,''), ('scf-wf_collect.in' ,'')
@ -26,9 +42,9 @@ inputs_args = ('spinorbit.in' ,''), ('spinorbit-1.in' ,''), ('spinorbit-3.in' ,'
program = PW
inputs_args = ('uspp.in' ,''), ('uspp-2.in' ,''), ('uspp-cg.in' ,''), ('uspp-hyb-g.in' ,''), ('uspp-hyb-k.in' ,''), ('uspp-mixing_TF.in' ,''), ('uspp-mixing_localTF.in' ,''), ('uspp-mixing_ndim.in' ,''), ('uspp-singlegrid.in' ,''), ('uspp1-coulomb.in' ,''), ('uspp1.in' ,''), ('uspp2.in' ,'')
[pw_lsda/]
[pw_vdw/]
program = PW
inputs_args = ('lsda.in', ''), ('lsda-2.in', ''), ('lsda-cg.in', ''), ('lsda-mixing_localTF.in', ''), ('lsda-mixing_ndim.in', ''), ('lsda-mixing_TF.in', ''), ('lsda-nelup+neldw.in', ''), ('lsda-tot_magnetization.in', '')
inputs_args = ('vdw1.in' ,''), ('vdw2.in' ,''), ('vdw3.in' ,''), ('vdw4.in' ,''), ('vdw5.in' ,''), ('vdw6.in' ,''), ('vdw-d.in',''),('vdw-ts.in','')
[ph_base/]
program = PH

14
test-suite/userconfig.tmp
View File

@ -4,14 +4,14 @@ extract_program = XXXXXX/test-suite/extract-pw.x
inputs_args = ('*.in', '')
run_cmd_template = tc.program tc.input tc.output tc.error
tolerance = ( (8.0e-4, 1.0e-4, 'e1'),
(5.0, None, 'n1'),
(1.0e-3, None, 'f1'),
(5.0e+0, 1.0e+1, 'n1'),
(1.0e-3, 1.5e+0, 'f1'),
(9.0e-1, 5.0e-2, 'p1'),
(1.0e-2, None, 'ef1'),
(1.0e-2, None, 'eh1'),
(1.0e-2, None, 'el1'),
(1.0e-3, 1.0e-3, 'band'),
(1.0e-2, None, 'tf1') )
(1.0e-2, 1.0e-2, 'ef1'),
(1.0e-2, 1.0e-2, 'eh1'),
(1.0e-2, 5.0e-2, 'el1'),
(5.0e-2, 3.0e-2, 'band'),
(1.0e-2, 1.0e-2, 'tf1') )
skip_program = grep
skip_args = 'not present in this version'