mirror of https://github.com/abinit/abinit.git
169 lines
4.4 KiB
Plaintext
169 lines
4.4 KiB
Plaintext
Total correction of the ZPM (eV) for 3 Q points
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Kpt: [ 0. 0. 0.]
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-0.545513028048 1.68729405284 1.68729405284 1.68729405284 -1.48781278642 -1.48781278642
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-1.48781278642 -1.09353607173 -0.478687485974 1.22956130381
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Kpt: [ 0.5 0. 0. ]
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0.0983117874874 -0.096955763207 1.52510198647 1.52510198647 -0.707919121894 -2.85247101125
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-2.85247101125 -0.262273204143 -0.304049389447 0.0561108489443
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Kpt: [ 0. 0.5 0. ]
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0.671174855337 -0.256843234353 0.659797273187 0.659797273187 -0.27785767697 -0.897928107711
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-0.897928107711 -1.56327083205 -0.238294498418 -2.83219204377
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Kpt: [ 0.5 0.5 0. ]
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0.0716423657001 0.0716423657001 -0.120769598434 -0.120769598434 -0.525290233906 -0.525290233906
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0.827953677535 0.827953677535 -1.0811173844 -1.0811173844
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Kpt: [ 0. 0. 0.5]
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0.643293372241 -0.397484078356 0.764911854927 0.764911854927 -0.436584267502 -1.01100534565
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-1.01100534565 -1.71388304209 -0.268487392791 -1.5809394247
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Kpt: [ 0.5 0. 0.5]
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0.0954781278945 0.0477660630911 -0.120790941599 -0.120790941599 -0.525063582421 -0.525063582421
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0.827868956628 0.827868956628 -1.08145203646 -1.08145203646
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Kpt: [ 0. 0.5 0.5]
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0.0716198471749 0.0716198471749 -0.120925363994 -0.120925363994 -0.525907518804 -0.525907518804
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0.828248835383 0.828248835383 -1.07844057164 -1.07844057164
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Kpt: [ 0.5 0.5 0.5]
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0.644973617769 -0.397327540846 0.764924087471 0.764924087471 -0.435666332381 -1.01045387784
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-1.01045387784 -1.71397121186 -0.26798944148 -1.41649746
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Temperature dependence at Gamma
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Band: 0
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0.0 -0.545513028048
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100.0 -0.555802260164
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200.0 -0.651665373287
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300.0 -0.803062239024
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400.0 -0.975826578765
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500.0 -1.15851197293
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600.0 -1.3466628162
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700.0 -1.53819056738
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800.0 -1.73196901473
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900.0 -1.92732826635
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Band: 1
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0.0 1.68729405284
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100.0 1.69653001596
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200.0 1.77321253463
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300.0 1.89276684883
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400.0 2.03028306339
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500.0 2.17901788481
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600.0 2.33674906415
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700.0 2.50205542851
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800.0 2.67367508337
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900.0 2.85048703207
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Band: 2
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0.0 1.68729405284
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100.0 1.69653001596
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200.0 1.77321253463
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300.0 1.89276684883
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400.0 2.03028306339
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500.0 2.17901788481
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600.0 2.33674906415
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700.0 2.50205542851
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800.0 2.67367508337
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900.0 2.85048703207
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Band: 3
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0.0 1.68729405284
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100.0 1.69653001596
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200.0 1.77321253463
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300.0 1.89276684883
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400.0 2.03028306339
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500.0 2.17901788481
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600.0 2.33674906415
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700.0 2.50205542851
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800.0 2.67367508337
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900.0 2.85048703207
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Band: 4
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0.0 -1.48781278642
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100.0 -1.49732794043
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200.0 -1.584794135
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300.0 -1.72264235523
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400.0 -1.88105383886
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500.0 -2.0512359937
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600.0 -2.23005887577
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700.0 -2.41575532791
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800.0 -2.60699080253
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900.0 -2.80268886769
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Band: 5
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0.0 -1.48781278642
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100.0 -1.49732794043
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200.0 -1.584794135
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300.0 -1.72264235523
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400.0 -1.88105383886
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500.0 -2.0512359937
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600.0 -2.23005887577
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700.0 -2.41575532791
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800.0 -2.60699080253
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900.0 -2.80268886769
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Band: 6
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0.0 -1.48781278642
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100.0 -1.49732794043
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200.0 -1.584794135
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300.0 -1.72264235523
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400.0 -1.88105383886
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500.0 -2.0512359937
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600.0 -2.23005887577
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700.0 -2.41575532791
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800.0 -2.60699080253
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900.0 -2.80268886769
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Band: 7
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0.0 -1.09353607173
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100.0 -1.12109192063
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200.0 -1.37171949923
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300.0 -1.7651458762
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400.0 -2.21318637934
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500.0 -2.68631220472
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600.0 -3.17300977357
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700.0 -3.66791742251
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800.0 -4.16818734169
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900.0 -4.67215778984
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Band: 8
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0.0 -0.478687485974
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100.0 -0.489283300595
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200.0 -0.590078746235
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300.0 -0.750055873863
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400.0 -0.932835344928
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500.0 -1.12615015113
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600.0 -1.32521348029
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700.0 -1.52778906172
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800.0 -1.73268098082
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900.0 -1.93918522099
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Band: 9
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0.0 1.22956130381
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100.0 1.28788685793
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200.0 1.66514215262
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300.0 2.18648181605
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400.0 2.7565204965
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500.0 3.34792134516
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600.0 3.95057706885
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700.0 4.55991966978
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800.0 5.17357367683
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900.0 5.79017494854
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Fan/DDW contribution at Gamma:
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Band: 0 FAN: -0.743354367674
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DDW: 0.197841339626
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TOTAL: -0.545513028048
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Band: 1 FAN: -2.18969605971
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DDW: 3.87699011255
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TOTAL: 1.68729405284
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Band: 2 FAN: -2.18969605971
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DDW: 3.87699011255
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TOTAL: 1.68729405284
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Band: 3 FAN: -2.18969605971
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DDW: 3.87699011255
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TOTAL: 1.68729405284
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Band: 4 FAN: -4.06563248822
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DDW: 2.5778197018
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TOTAL: -1.48781278642
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Band: 5 FAN: -4.06563248822
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DDW: 2.5778197018
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TOTAL: -1.48781278642
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Band: 6 FAN: -4.06563248822
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DDW: 2.5778197018
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TOTAL: -1.48781278642
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Band: 7 FAN: -1.40362076669
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DDW: 0.310084694958
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TOTAL: -1.09353607173
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Band: 8 FAN: 0.181934238464
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DDW: -0.660621724438
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TOTAL: -0.478687485974
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Band: 9 FAN: 1.81828681084
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DDW: -0.588725507035
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TOTAL: 1.22956130381
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Runtime: 0 seconds (or 0.0 minutes)
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