mirror of https://gitlab.com/QEF/q-e.git
420 lines
9.9 KiB
Plaintext
420 lines
9.9 KiB
Plaintext
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Program MATDYN v.6.1 (svn rev. 13615) starts on 25Jul2017 at 10:58:21
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Message from routine matdyn:
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Z* not found in file Al444.fc, TO-LO splitting at q=0 will be absent!
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A direction for q was not specified:TO-LO splitting will be absent
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Message from routine matdyn:
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Z* not found in file Al444.fc, TO-LO splitting at q=0 will be absent!
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A direction for q was not specified:TO-LO splitting will be absent
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Gamma lines for all modes [Rydberg]
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Broadening 0.0050
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1
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-0.000000000-0.000000000-0.000000000
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2
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-0.000000729-0.000000729-0.000000866
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3
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-0.000001456-0.000001456-0.000001807
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-0.000000727-0.000000727-0.000001031
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0.000000002 0.000000002 0.000000034
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-0.000001318-0.000001318-0.000001106
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0.000000348 0.000000348 0.000000006
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-0.000001309-0.000002087-0.000000788
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0.000000096 0.000000368 0.000000850
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0.000001704 0.000002007 0.000001949
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0.000000000 0.000000000 0.000000001
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0.000001734 0.000001734 0.000002079
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0.000000011 0.000000011 0.000000446
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-0.000001687-0.000001687-0.000001469
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-0.000000000-0.000000000-0.000000000
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-0.000001655-0.000001449-0.000000715
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-0.000003275-0.000002787 0.000006276
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-0.000002542-0.000002004 0.000017244
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19
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0.000000213 0.000000930 0.000036998
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Broadening 0.0100
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1
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-0.000000000-0.000000000-0.000000000
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2
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-0.000000123-0.000000123-0.000001225
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-0.000000098-0.000000098-0.000002894
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4
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0.000000324 0.000000324-0.000001960
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0.000000570 0.000000570 0.000001398
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0.000001221 0.000001221 0.000005411
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0.000003696 0.000003696 0.000004829
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0.000001054 0.000000317 0.000007398
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0.000000983 0.000003322 0.000008491
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0.000001868 0.000004238 0.000005290
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0.000000299 0.000000299 0.000001933
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0.000001818 0.000001818 0.000006290
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0.000000139 0.000000139 0.000005093
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-0.000001540-0.000001540 0.000000767
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-0.000000000-0.000000000-0.000000000
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-0.000002056-0.000000318 0.000000244
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-0.000004046-0.000000902 0.000008030
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-0.000003075-0.000000891 0.000018222
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19
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0.000000841 0.000001874 0.000034453
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Broadening 0.0150
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1
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-0.000000000-0.000000000-0.000000000
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2
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0.000000094 0.000000094-0.000000939
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0.000000412 0.000000412-0.000002233
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0.000000841 0.000000841-0.000001296
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0.000001115 0.000001115 0.000002316
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0.000002137 0.000002137 0.000009628
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0.000003917 0.000003917 0.000011207
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0.000001898 0.000001663 0.000011620
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0.000001414 0.000003713 0.000010738
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0.000001802 0.000003694 0.000007810
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0.000000779 0.000000779 0.000005489
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0.000001459 0.000001459 0.000007344
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0.000000190 0.000000190 0.000005645
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-0.000001016-0.000001016 0.000001224
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-0.000000000-0.000000000-0.000000000
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-0.000001529 0.000000133 0.000000448
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-0.000003027 0.000000277 0.000006166
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-0.000002314 0.000000445 0.000013180
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0.000000778 0.000002938 0.000024201
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Broadening 0.0200
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1
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0.000000000 0.000000000 0.000000000
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2
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0.000000121 0.000000121-0.000000666
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0.000000447 0.000000447-0.000001508
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0.000000863 0.000000863-0.000000454
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0.000001271 0.000001271 0.000003047
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0.000002488 0.000002488 0.000010791
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0.000003643 0.000003643 0.000012790
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0.000002186 0.000002202 0.000012441
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0.000001616 0.000003443 0.000011338
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0.000001725 0.000003080 0.000009027
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0.000000963 0.000000963 0.000007309
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0.000001220 0.000001220 0.000007356
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0.000000220 0.000000220 0.000005312
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-0.000000702-0.000000702 0.000001186
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0.000000000 0.000000000 0.000000000
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-0.000001117 0.000000212 0.000000457
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-0.000002213 0.000000618 0.000004808
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-0.000001688 0.000000975 0.000009960
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19
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0.000000651 0.000003493 0.000018169
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Broadening 0.0250
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1
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-0.000000000-0.000000000-0.000000000
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2
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0.000000099 0.000000099-0.000000388
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0.000000378 0.000000378-0.000000680
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0.000000802 0.000000802 0.000000678
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0.000001344 0.000001344 0.000004022
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0.000002670 0.000002670 0.000010765
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0.000003445 0.000003445 0.000012160
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0.000002321 0.000002464 0.000011957
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0.000001672 0.000003165 0.000011283
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0.000001616 0.000002682 0.000009668
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0.000001051 0.000001051 0.000008455
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0.000001052 0.000001052 0.000007341
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0.000000242 0.000000242 0.000005086
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-0.000000490-0.000000490 0.000001165
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-0.000000000-0.000000000-0.000000000
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-0.000000800 0.000000181 0.000000524
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-0.000001568 0.000000608 0.000004203
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-0.000001170 0.000001039 0.000008324
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0.000000555 0.000003588 0.000014862
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Broadening 0.0300
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1
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-0.000000000-0.000000000-0.000000000
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2
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0.000000074 0.000000074-0.000000142
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0.000000320 0.000000320 0.000000082
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0.000000778 0.000000778 0.000001776
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0.000001431 0.000001431 0.000004993
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0.000002781 0.000002781 0.000010524
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0.000003303 0.000003303 0.000011189
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0.000002399 0.000002637 0.000011322
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0.000001701 0.000003011 0.000011158
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0.000001539 0.000002452 0.000010088
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0.000001105 0.000001105 0.000009216
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0.000000945 0.000000945 0.000007463
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0.000000263 0.000000263 0.000005102
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-0.000000346-0.000000346 0.000001233
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-0.000000000-0.000000000-0.000000000
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-0.000000575 0.000000137 0.000000648
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-0.000001106 0.000000545 0.000004075
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-0.000000793 0.000001028 0.000007634
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0.000000500 0.000003647 0.000013157
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Broadening 0.0350
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1
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0.000000000 0.000000000 0.000000000
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2
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0.000000063 0.000000063 0.000000051
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0.000000304 0.000000304 0.000000687
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0.000000808 0.000000808 0.000002666
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0.000001536 0.000001536 0.000005800
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0.000002842 0.000002842 0.000010396
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0.000003189 0.000003189 0.000010535
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0.000002446 0.000002763 0.000010930
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0.000001735 0.000002959 0.000011142
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0.000001497 0.000002325 0.000010407
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0.000001139 0.000001139 0.000009728
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0.000000878 0.000000878 0.000007697
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0.000000283 0.000000283 0.000005302
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-0.000000248-0.000000248 0.000001371
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0.000000000 0.000000000 0.000000000
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-0.000000427 0.000000116 0.000000796
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-0.000000806 0.000000530 0.000004191
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-0.000000553 0.000001057 0.000007442
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0.000000470 0.000003759 0.000012318
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Broadening 0.0400
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1
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0.000000000 0.000000000 0.000000000
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0.000000065 0.000000065 0.000000197
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0.000000326 0.000000326 0.000001150
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0.000000873 0.000000873 0.000003353
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0.000001641 0.000001641 0.000006439
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0.000002867 0.000002867 0.000010419
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0.000003095 0.000003095 0.000010251
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0.000002473 0.000002855 0.000010801
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0.000001769 0.000002968 0.000011235
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0.000001470 0.000002254 0.000010686
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0.000001159 0.000001159 0.000010118
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0.000000829 0.000000829 0.000008003
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0.000000297 0.000000297 0.000005608
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-0.000000179-0.000000179 0.000001549
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0.000000000 0.000000000 0.000000000
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-0.000000332 0.000000120 0.000000950
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-0.000000621 0.000000561 0.000004414
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-0.000000412 0.000001122 0.000007484
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0.000000448 0.000003894 0.000011902
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Broadening 0.0450
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1
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0.000000000-0.000000000 0.000000000
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0.000000077 0.000000077 0.000000309
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0.000000369 0.000000369 0.000001503
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0.000000951 0.000000951 0.000003878
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0.000001730 0.000001730 0.000006941
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0.000002867 0.000002867 0.000010535
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0.000003018 0.000003018 0.000010201
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0.000002488 0.000002925 0.000010841
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0.000001797 0.000003005 0.000011394
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0.000001446 0.000002210 0.000010933
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0.000001165 0.000001165 0.000010432
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0.000000783 0.000000783 0.000008334
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0.000000301 0.000000301 0.000005959
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-0.000000127-0.000000127 0.000001743
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0.000000000-0.000000000 0.000000000
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-0.000000271 0.000000141 0.000001098
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-0.000000509 0.000000620 0.000004670
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-0.000000338 0.000001200 0.000007618
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0.000000425 0.000004017 0.000011668
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Broadening 0.0500
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1
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0.000000000 0.000000000 0.000000000
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2
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0.000000093 0.000000093 0.000000396
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3
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0.000000420 0.000000420 0.000001775
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0.000001025 0.000001025 0.000004280
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5
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0.000001796 0.000001796 0.000007330
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0.000002853 0.000002853 0.000010685
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0.000002955 0.000002955 0.000010261
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0.000002496 0.000002977 0.000010957
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0.000001815 0.000003049 0.000011572
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0.000001416 0.000002177 0.000011139
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0.000001157 0.000001157 0.000010675
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0.000000737 0.000000737 0.000008652
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0.000000298 0.000000298 0.000006310
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14
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-0.000000087-0.000000087 0.000001934
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0.000000000 0.000000000 0.000000000
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-0.000000230 0.000000170 0.000001235
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-0.000000442 0.000000688 0.000004919
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-0.000000304 0.000001272 0.000007772
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0.000000399 0.000004111 0.000011503
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MATDYN : 0.04s CPU 0.02s WALL
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This run was terminated on: 10:58:21 25Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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