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Update the DFPT+U example after the bugfix.

This commit is contained in:
Iurii Timrov 2018-11-23 15:06:15 +01:00
parent bc8d9d9260
commit c7d828019d
5 changed files with 849 additions and 879 deletions
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226
PHonon/examples/example18/reference/LiCoO2.dynG
View File

@ -14,158 +14,158 @@ phonons of LiCoO2 at Gamma
q = ( 0.000000000 0.000000000 0.000000000 ) q = ( 0.000000000 0.000000000 0.000000000 )
1 1 1 1
0.43860963 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.43861896 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.43860963 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.43861896 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.56151619 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.56152575 0.00000000
1 2 1 2
-0.21597315 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.21597315 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557245 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
1 3 1 3
-0.21597315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21597317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.21597315 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557245 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
1 4 1 4
-0.00897333 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00897333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808059 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808058 0.00000000
2 1 2 1
-0.21597315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21597317 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.21597315 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557245 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
2 2 2 2
0.25041168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24992168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.25041168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24992168 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.31708904 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31672692 0.00000000
2 3 2 3
-0.02486155 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.02437216 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.02486155 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.02437216 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.07906107 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.07869946 0.00000000
2 4 2 4
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460638 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
3 1 3 1
-0.21597315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.21597315 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.21597317 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557245 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.23557232 0.00000000
3 2 3 2
-0.02486155 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.02437216 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.02486155 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.02437216 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.07906107 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.07869946 0.00000000
3 3 3 3
0.25041168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24992168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.25041168 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24992168 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.31708904 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.31672692 0.00000000
3 4 3 4
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460638 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
4 1 4 1
-0.00897333 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00897333 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00897333 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808059 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.08808058 0.00000000
4 2 4 2
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460638 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
4 3 4 3
-0.00944881 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00944881 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 0.00460638 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00460637 0.00000000
4 4 4 4
0.02719183 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02719167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.02719183 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02719167 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.07777848 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07777831 0.00000000
Dielectric Tensor: Dielectric Tensor:
7.169295674918 -0.000000000000 0.000000000000 7.169290505778 0.000000000000 0.000000000000
0.000000000000 7.169295674919 0.000000000000 0.000000000000 7.169290505780 0.000000000000
0.000000000000 0.000000000000 3.999523217444 0.000000000000 0.000000000000 3.999521669671
Effective Charges E-U: Z_{alpha}{s,beta} Effective Charges E-U: Z_{alpha}{s,beta}
atom # 1 atom # 1
2.298308817152 0.000000000000 -0.000000000000 2.298308479101 0.000000000000 -0.000000000000
0.000000000000 2.298308817147 -0.000000000000 0.000000000000 2.298308479097 -0.000000000000
0.000000000000 -0.000000000000 0.334264062854 -0.000000000000 -0.000000000000 0.334263902526
atom # 2 atom # 2
-2.034885180444 0.000000000000 0.000000000000 -2.034884164551 0.000000000000 0.000000000000
-0.000000000000 -2.034885180447 -0.000000000000 0.000000000000 -2.034884164553 -0.000000000000
0.000000000000 -0.000000000000 -1.279878276354 0.000000000000 -0.000000000000 -1.279877823594
atom # 3 atom # 3
-2.034885180444 0.000000000000 -0.000000000000 -2.034884164551 -0.000000000000 0.000000000000
0.000000000000 -2.034885180447 -0.000000000000 0.000000000000 -2.034884164553 -0.000000000000
-0.000000000000 -0.000000000000 -1.279878276354 -0.000000000000 -0.000000000000 -1.279877823594
atom # 4 atom # 4
1.130600957037 0.000000000000 0.000000000000 1.130600862691 0.000000000000 0.000000000000
0.000000000000 1.130600957037 -0.000000000000 0.000000000000 1.130600862690 -0.000000000000
0.000000000000 -0.000000000000 1.676112813921 0.000000000000 -0.000000000000 1.676112585354
Diagonalizing the dynamical matrix Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 ) q = ( 0.000000000 0.000000000 0.000000000 )
************************************************************************** **************************************************************************
freq ( 1) = -0.576884 [THz] = -19.242778 [cm-1] freq ( 1) = -0.576056 [THz] = -19.215164 [cm-1]
( -0.095152 0.000000 -0.489238 0.000000 -0.000000 0.000000 ) ( -0.092034 0.000000 -0.489828 0.000000 -0.000000 0.000000 )
( -0.094975 0.000000 -0.488326 0.000000 -0.000000 0.000000 ) ( -0.091863 0.000000 -0.488919 0.000000 -0.000000 0.000000 )
( -0.094975 0.000000 -0.488326 0.000000 -0.000000 0.000000 ) ( -0.091863 0.000000 -0.488919 0.000000 -0.000000 0.000000 )
( -0.096713 0.000000 -0.497266 0.000000 -0.000000 0.000000 ) ( -0.093547 0.000000 -0.497882 0.000000 -0.000000 0.000000 )
freq ( 2) = -0.576884 [THz] = -19.242778 [cm-1] freq ( 2) = -0.576056 [THz] = -19.215164 [cm-1]
( -0.489238 0.000000 0.095152 0.000000 0.000000 0.000000 ) ( 0.489828 0.000000 -0.092034 0.000000 0.000000 0.000000 )
( -0.488326 0.000000 0.094975 0.000000 0.000000 0.000000 ) ( 0.488919 0.000000 -0.091863 0.000000 0.000000 0.000000 )
( -0.488326 0.000000 0.094975 0.000000 0.000000 0.000000 ) ( 0.488919 0.000000 -0.091863 0.000000 0.000000 0.000000 )
( -0.497266 0.000000 0.096713 0.000000 0.000000 0.000000 ) ( 0.497882 0.000000 -0.093547 0.000000 0.000000 0.000000 )
freq ( 3) = 1.352385 [THz] = 45.110697 [cm-1] freq ( 3) = 1.352787 [THz] = 45.124106 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 -0.501105 0.000000 ) ( -0.000000 0.000000 -0.000000 0.000000 0.501102 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 -0.491025 0.000000 ) ( -0.000000 0.000000 -0.000000 0.000000 0.491025 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 -0.491025 0.000000 ) ( -0.000000 0.000000 -0.000000 0.000000 0.491025 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.516414 0.000000 ) ( -0.000000 0.000000 -0.000000 0.000000 0.516416 0.000000 )
freq ( 4) = 7.056463 [THz] = 235.378275 [cm-1] freq ( 4) = 7.056453 [THz] = 235.377923 [cm-1]
( 0.086792 0.000000 0.000348 0.000000 0.000000 0.000000 ) ( 0.086793 0.000000 -0.000495 0.000000 -0.000000 0.000000 )
( 0.059098 0.000000 0.000237 0.000000 0.000000 0.000000 ) ( 0.059101 0.000000 -0.000337 0.000000 -0.000000 0.000000 )
( 0.059098 0.000000 0.000237 0.000000 0.000000 0.000000 ) ( 0.059101 0.000000 -0.000337 0.000000 0.000000 0.000000 )
( -0.992706 0.000000 -0.003975 0.000000 0.000000 0.000000 ) ( -0.992698 0.000000 0.005660 0.000000 -0.000000 0.000000 )
freq ( 5) = 7.056463 [THz] = 235.378275 [cm-1] freq ( 5) = 7.056453 [THz] = 235.377923 [cm-1]
( 0.000348 0.000000 -0.086792 0.000000 0.000000 0.000000 ) ( -0.000495 0.000000 -0.086793 0.000000 0.000000 0.000000 )
( 0.000237 0.000000 -0.059098 0.000000 0.000000 0.000000 ) ( -0.000337 0.000000 -0.059101 0.000000 0.000000 0.000000 )
( 0.000237 0.000000 -0.059098 0.000000 0.000000 0.000000 ) ( -0.000337 0.000000 -0.059101 0.000000 0.000000 0.000000 )
( -0.003975 0.000000 0.992706 0.000000 -0.000000 0.000000 ) ( 0.005660 0.000000 0.992698 0.000000 -0.000000 0.000000 )
freq ( 6) = 11.573953 [THz] = 386.065527 [cm-1] freq ( 6) = 11.573941 [THz] = 386.065113 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.024001 0.000000 ) ( -0.000000 0.000000 0.000000 0.000000 0.024001 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 ) ( 0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.968317 0.000000 ) ( 0.000000 0.000000 -0.000000 0.000000 0.175765 0.000000 )
freq ( 7) = 14.293729 [THz] = 476.787486 [cm-1] ( 0.000000 0.000000 -0.000000 0.000000 -0.968317 0.000000 )
freq ( 7) = 14.268279 [THz] = 475.938555 [cm-1]
( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( -0.707107 0.000000 0.000089 0.000000 0.000000 0.000000 ) ( -0.707107 0.000000 -0.000601 0.000000 0.000000 0.000000 )
( 0.707107 0.000000 -0.000089 0.000000 -0.000000 0.000000 ) ( 0.707107 0.000000 0.000601 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
freq ( 8) = 14.293729 [THz] = 476.787486 [cm-1]
( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( 0.000089 0.000000 0.707107 0.000000 -0.000000 0.000000 )
( -0.000089 0.000000 -0.707107 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
freq ( 9) = 15.901192 [THz] = 530.406688 [cm-1] freq ( 8) = 14.268279 [THz] = 475.938555 [cm-1]
( -0.348649 0.000000 -0.000250 0.000000 0.000000 0.000000 ) ( -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.660465 0.000000 0.000473 0.000000 0.000000 0.000000 ) ( 0.000601 0.000000 -0.707107 0.000000 0.000000 0.000000 )
( 0.660465 0.000000 0.000473 0.000000 -0.000000 0.000000 ) ( -0.000601 0.000000 0.707107 0.000000 -0.000000 0.000000 )
( -0.077562 0.000000 -0.000056 0.000000 -0.000000 0.000000 ) ( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
freq ( 10) = 15.901192 [THz] = 530.406688 [cm-1] freq ( 9) = 15.901203 [THz] = 530.407051 [cm-1]
( 0.000250 0.000000 -0.348649 0.000000 0.000000 0.000000 ) ( -0.348652 0.000000 -0.000103 0.000000 -0.000000 0.000000 )
( -0.000473 0.000000 0.660465 0.000000 -0.000000 0.000000 ) ( 0.660464 0.000000 0.000194 0.000000 0.000000 0.000000 )
( -0.000473 0.000000 0.660465 0.000000 -0.000000 0.000000 ) ( 0.660464 0.000000 0.000194 0.000000 0.000000 0.000000 )
( 0.000056 0.000000 -0.077562 0.000000 -0.000000 0.000000 ) ( -0.077562 0.000000 -0.000023 0.000000 0.000000 0.000000 )
freq ( 11) = 16.944182 [THz] = 565.197087 [cm-1] freq ( 10) = 15.901203 [THz] = 530.407051 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.363966 0.000000 ) ( -0.000103 0.000000 0.348652 0.000000 -0.000000 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 ) ( 0.000194 0.000000 -0.660464 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 ) ( 0.000194 0.000000 -0.660464 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 -0.416428 0.000000 ) ( -0.000023 0.000000 0.077562 0.000000 0.000000 0.000000 )
freq ( 12) = 17.147210 [THz] = 571.969345 [cm-1] freq ( 11) = 16.944196 [THz] = 565.197528 [cm-1]
( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.000000 0.000000 0.000000 0.000000 0.363968 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 -0.589116 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.416429 0.000000 )
freq ( 12) = 17.131539 [THz] = 571.446636 [cm-1]
( 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 0.707107 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 -0.707107 0.000000 ) ( 0.000000 0.000000 -0.000000 0.000000 -0.707107 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.707107 0.000000 ) ( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
************************************************************************** **************************************************************************

312
PHonon/examples/example18/reference/LiCoO2.dynq
View File

@ -14,202 +14,202 @@ phonons of LiCoO2 at finite q
q = ( 0.000000000 0.000000000 0.250000000 ) q = ( 0.000000000 0.000000000 0.250000000 )
1 1 1 1
0.42178405 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.42177655 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.42178405 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.42177655 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.71060762 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.71017217 0.00000000
1 2 1 2
-0.01882627 0.21382659 -0.00000000 0.00000000 0.00000000 0.00000000 -0.01883460 0.21385576 0.00000000 -0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 -0.01882627 0.21382659 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.01883460 0.21385576 -0.00000000 0.00000000
-0.00000000 -0.00000000 -0.00000000 0.00000000 -0.02061210 0.26926936 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.02018162 0.26925421
1 3 1 3
0.21146106 0.03688440 -0.00000000 -0.00000000 0.00000000 0.00000000 0.21149140 0.03688386 -0.00000000 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.21146106 0.03688440 0.00000000 0.00000000 0.00000000 0.00000000 0.21149140 0.03688386 0.00000000 0.00000000
-0.00000000 -0.00000000 0.00000000 0.00000000 0.26549314 0.04943925 0.00000000 0.00000000 0.00000000 0.00000000 0.26536762 0.04985131
1 4 1 4
0.00369368 0.00480727 0.00000000 0.00000000 0.00000000 0.00000000 0.00369668 0.00481117 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00369368 0.00480727 0.00000000 0.00000000 0.00000000 0.00000000 0.00369668 0.00481117 0.00000000 0.00000000
-0.00000000 -0.00000000 0.00000000 0.00000000 0.02024411 0.02634738 -0.00000000 -0.00000000 0.00000000 0.00000000 0.02019131 0.02627866
2 1 2 1
-0.01882627 -0.21382659 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.01883460 -0.21385576 -0.00000000 0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.01882627 -0.21382659 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.01883460 -0.21385576 -0.00000000 -0.00000000
0.00000000 0.00000000 -0.00000000 -0.00000000 -0.02061210 -0.26926936 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.02018162 -0.26925421
2 2 2 2
0.24879659 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.24853818 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.24879659 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.24853818 0.00000000 0.00000000 -0.00000000
0.00000000 -0.00000000 0.00000000 0.00000000 0.36286513 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.36272160 0.00000000
2 3 2 3
0.00197293 0.02105850 -0.00000000 0.00000000 0.00000000 0.00000000 0.00201008 0.02078799 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00197293 0.02105850 0.00000000 0.00000000 0.00000000 0.00000000 0.00201008 0.02078799 0.00000000 0.00000000
0.00000000 -0.00000000 0.00000000 0.00000000 0.00640545 0.02173234 0.00000000 0.00000000 0.00000000 0.00000000 0.00647655 0.02159397
2 4 2 4
0.00049905 0.01090054 0.00000000 -0.00000000 0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00049905 0.01090054 0.00000000 0.00000000 0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 0.00000000
-0.00000000 -0.00000000 0.00000000 0.00000000 -0.00672491 0.05796916 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00668093 0.05801524
3 1 3 1
0.21146106 -0.03688440 0.00000000 -0.00000000 0.00000000 0.00000000 0.21149140 -0.03688386 -0.00000000 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.21146106 -0.03688440 0.00000000 -0.00000000 0.00000000 0.00000000 0.21149140 -0.03688386 0.00000000 -0.00000000
0.00000000 -0.00000000 0.00000000 -0.00000000 0.26549314 -0.04943925 0.00000000 -0.00000000 0.00000000 -0.00000000 0.26536762 -0.04985131
3 2 3 2
0.00197293 -0.02105850 -0.00000000 0.00000000 0.00000000 0.00000000 0.00201008 -0.02078799 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00197293 -0.02105850 0.00000000 -0.00000000 0.00000000 0.00000000 0.00201008 -0.02078799 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000 -0.00000000 0.00640545 -0.02173234 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00647655 -0.02159397
3 3 3 3
0.24879659 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.24853818 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
0.00000000 -0.00000000 0.24879659 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.24853818 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 -0.00000000 0.36286513 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.36272160 -0.00000000
3 4 3 4
0.00049905 -0.01090054 0.00000000 0.00000000 0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00049905 -0.01090054 0.00000000 -0.00000000 0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 -0.00000000
-0.00000000 0.00000000 0.00000000 -0.00000000 -0.00672491 -0.05796916 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00668093 -0.05801524
4 1 4 1
0.00369368 -0.00480727 0.00000000 0.00000000 0.00000000 0.00000000 0.00369668 -0.00481117 0.00000000 -0.00000000 0.00000000 -0.00000000
0.00000000 -0.00000000 0.00369368 -0.00480727 0.00000000 -0.00000000 0.00000000 0.00000000 0.00369668 -0.00481117 0.00000000 -0.00000000
-0.00000000 0.00000000 0.00000000 -0.00000000 0.02024411 -0.02634738 -0.00000000 0.00000000 0.00000000 -0.00000000 0.02019131 -0.02627866
4 2 4 2
0.00049905 -0.01090054 0.00000000 0.00000000 0.00000000 0.00000000 0.00048560 -0.01088761 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00049905 -0.01090054 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000 -0.00000000 -0.00672491 -0.05796916 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00668093 -0.05801524
4 3 4 3
0.00049905 0.01090054 0.00000000 -0.00000000 0.00000000 0.00000000 0.00048560 0.01088761 -0.00000000 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00049905 0.01090054 0.00000000 0.00000000 -0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 0.00000000
0.00000000 -0.00000000 0.00000000 0.00000000 -0.00672491 0.05796916 0.00000000 0.00000000 0.00000000 0.00000000 -0.00668093 0.05801524
4 4 4 4
0.02668737 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02668713 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.02668737 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.02668713 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.15980502 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.15979842 0.00000000
Dynamical Matrix in cartesian axes Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 -0.250000000 ) q = ( 0.000000000 0.000000000 -0.250000000 )
1 1 1 1
0.42178405 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.42177655 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.42178405 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.42177655 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.71060762 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.71017217 0.00000000
1 2 1 2
-0.01882627 -0.21382659 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.01883460 -0.21385576 0.00000000 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.01882627 -0.21382659 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.01883460 -0.21385576 -0.00000000 -0.00000000
0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.02061210 -0.26926936 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.02018162 -0.26925421
1 3 1 3
0.21146106 -0.03688440 -0.00000000 0.00000000 0.00000000 0.00000000 0.21149140 -0.03688386 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.21146106 -0.03688440 0.00000000 -0.00000000 0.00000000 0.00000000 0.21149140 -0.03688386 0.00000000 -0.00000000
-0.00000000 -0.00000000 0.00000000 -0.00000000 0.26549314 -0.04943925 0.00000000 0.00000000 0.00000000 -0.00000000 0.26536762 -0.04985131
1 4 1 4
0.00369368 -0.00480727 0.00000000 0.00000000 0.00000000 0.00000000 0.00369668 -0.00481117 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00369368 -0.00480727 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00369668 -0.00481117 0.00000000 -0.00000000
-0.00000000 -0.00000000 0.00000000 -0.00000000 0.02024411 -0.02634738 0.00000000 0.00000000 0.00000000 -0.00000000 0.02019131 -0.02627866
2 1 2 1
-0.01882627 0.21382659 0.00000000 0.00000000 0.00000000 0.00000000 -0.01883460 0.21385576 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.01882627 0.21382659 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.01883460 0.21385576 -0.00000000 0.00000000
0.00000000 -0.00000000 -0.00000000 0.00000000 -0.02061210 0.26926936 0.00000000 0.00000000 -0.00000000 0.00000000 -0.02018162 0.26925421
2 2 2 2
0.24879659 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.24853818 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000
0.00000000 -0.00000000 0.24879659 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.24853818 -0.00000000 0.00000000 0.00000000
0.00000000 -0.00000000 0.00000000 0.00000000 0.36286513 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.36272160 -0.00000000
2 3 2 3
0.00197293 -0.02105850 -0.00000000 0.00000000 0.00000000 0.00000000 0.00201008 -0.02078799 0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00197293 -0.02105850 0.00000000 -0.00000000 0.00000000 0.00000000 0.00201008 -0.02078799 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000 -0.00000000 0.00640545 -0.02173234 0.00000000 0.00000000 0.00000000 -0.00000000 0.00647655 -0.02159397
2 4 2 4
0.00049905 -0.01090054 0.00000000 0.00000000 -0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00049905 -0.01090054 0.00000000 -0.00000000 0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 -0.00000000
-0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00672491 -0.05796916 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00668093 -0.05801524
3 1 3 1
0.21146106 0.03688440 0.00000000 0.00000000 0.00000000 0.00000000 0.21149140 0.03688386 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 -0.00000000 0.21146106 0.03688440 0.00000000 0.00000000 0.00000000 0.00000000 0.21149140 0.03688386 0.00000000 0.00000000
0.00000000 -0.00000000 0.00000000 0.00000000 0.26549314 0.04943925 0.00000000 0.00000000 0.00000000 0.00000000 0.26536762 0.04985131
3 2 3 2
0.00197293 0.02105850 -0.00000000 0.00000000 0.00000000 0.00000000 0.00201008 0.02078799 0.00000000 -0.00000000 0.00000000 -0.00000000
-0.00000000 0.00000000 0.00197293 0.02105850 0.00000000 0.00000000 0.00000000 -0.00000000 0.00201008 0.02078799 0.00000000 0.00000000
0.00000000 -0.00000000 0.00000000 0.00000000 0.00640545 0.02173234 0.00000000 0.00000000 0.00000000 0.00000000 0.00647655 0.02159397
3 3 3 3
0.24879659 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.24853818 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.24879659 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.24853818 0.00000000 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000 -0.00000000 0.36286513 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.36272160 0.00000000
3 4 3 4
0.00049905 0.01090054 0.00000000 -0.00000000 0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00049905 0.01090054 0.00000000 0.00000000 0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 0.00000000
0.00000000 -0.00000000 0.00000000 0.00000000 -0.00672491 0.05796916 0.00000000 0.00000000 0.00000000 0.00000000 -0.00668093 0.05801524
4 1 4 1
0.00369368 0.00480727 0.00000000 0.00000000 0.00000000 0.00000000 0.00369668 0.00481117 -0.00000000 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00369368 0.00480727 0.00000000 0.00000000 0.00000000 0.00000000 0.00369668 0.00481117 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.02024411 0.02634738 0.00000000 -0.00000000 0.00000000 0.00000000 0.02019131 0.02627866
4 2 4 2
0.00049905 0.01090054 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00048560 0.01088761 0.00000000 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00049905 0.01090054 0.00000000 0.00000000 0.00000000 0.00000000 0.00048560 0.01088761 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 -0.00672491 0.05796916 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00668093 0.05801524
4 3 4 3
0.00049905 -0.01090054 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 -0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00049905 -0.01090054 0.00000000 -0.00000000 0.00000000 0.00000000 0.00048560 -0.01088761 0.00000000 -0.00000000
0.00000000 0.00000000 0.00000000 -0.00000000 -0.00672491 -0.05796916 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00668093 -0.05801524
4 4 4 4
0.02668737 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02668713 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.02668737 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.02668713 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.15980502 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.15979842 0.00000000
Diagonalizing the dynamical matrix Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.250000000 ) q = ( 0.000000000 0.000000000 0.250000000 )
************************************************************************** **************************************************************************
freq ( 1) = 0.590871 [THz] = 19.709325 [cm-1] freq ( 1) = 0.578929 [THz] = 19.310990 [cm-1]
( -0.185444 -0.188517 0.319764 0.341842 -0.000000 -0.000000 ) ( -0.375315 -0.375549 -0.063123 -0.056059 -0.000000 -0.000000 )
( 0.158480 -0.201140 -0.289388 0.348875 0.000000 -0.000000 ) ( 0.314956 -0.406383 0.046147 -0.067481 0.000000 -0.000000 )
( 0.202389 0.156881 -0.351158 -0.286614 0.000000 0.000000 ) ( 0.408807 0.311802 0.067836 0.045624 0.000000 0.000000 )
( 0.200645 -0.024608 -0.356146 0.034618 0.000000 0.000000 ) ( 0.402477 -0.052595 0.063385 -0.012154 0.000000 0.000000 )
freq ( 2) = 0.590871 [THz] = 19.709325 [cm-1] freq ( 2) = 0.578929 [THz] = 19.310990 [cm-1]
( -0.208038 -0.419314 -0.111537 -0.239766 0.000000 0.000000 ) ( 0.042222 0.073105 -0.292417 -0.443160 -0.000000 -0.000000 )
( 0.377439 -0.250996 0.216726 -0.136392 -0.000000 0.000000 ) ( -0.065074 0.049484 0.390024 -0.335001 0.000000 -0.000000 )
( 0.253979 0.375438 0.138105 0.215638 -0.000000 -0.000000 ) ( -0.049986 -0.064689 0.338008 0.387421 0.000000 0.000000 )
( 0.351072 0.069191 0.197288 0.044062 -0.000000 0.000000 ) ( -0.063983 -0.008456 0.404851 0.029150 0.000000 0.000000 )
freq ( 3) = 5.147881 [THz] = 171.714839 [cm-1] freq ( 3) = 5.148727 [THz] = 171.743042 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.307277 0.399916 ) ( -0.000000 -0.000000 -0.000000 -0.000000 0.307421 0.400103 )
( -0.000000 -0.000000 -0.000000 -0.000000 -0.338536 0.389886 ) ( 0.000000 -0.000000 -0.000000 -0.000000 -0.338896 0.389624 )
( 0.000000 0.000000 -0.000000 0.000000 -0.338536 -0.389886 ) ( 0.000000 0.000000 0.000000 0.000000 -0.338896 -0.389624 )
( 0.000000 0.000000 0.000000 -0.000000 -0.460883 0.000000 ) ( -0.000000 0.000000 0.000000 -0.000000 -0.460537 0.000000 )
freq ( 4) = 6.803964 [THz] = 226.955817 [cm-1] freq ( 4) = 6.804171 [THz] = 226.962705 [cm-1]
( 0.032362 0.058828 -0.000189 -0.000332 -0.000000 -0.000000 ) ( 0.065499 0.014768 0.000729 0.000166 0.000000 0.000000 )
( -0.058512 -0.008122 0.000334 0.000042 0.000000 -0.000000 ) ( -0.044874 0.038427 -0.000501 0.000426 -0.000000 0.000000 )
( -0.058256 -0.009791 0.000332 0.000051 0.000000 0.000000 ) ( -0.045952 0.037132 -0.000512 0.000412 -0.000000 -0.000000 )
( 0.982728 0.150753 -0.005606 -0.000784 0.000000 0.000000 ) ( 0.764286 -0.635810 0.008524 -0.007056 -0.000000 0.000000 )
freq ( 5) = 6.803964 [THz] = 226.955817 [cm-1] freq ( 5) = 6.804171 [THz] = 226.962705 [cm-1]
( 0.000208 0.000321 0.037237 0.055870 -0.000000 -0.000000 ) ( 0.000429 0.000612 -0.038411 -0.055071 0.000000 0.000000 )
( -0.000336 -0.000022 -0.058990 -0.003127 0.000000 0.000000 ) ( -0.000657 -0.000019 0.059049 0.001881 -0.000000 -0.000000 )
( -0.000335 -0.000032 -0.058877 -0.004812 0.000000 0.000000 ) ( -0.000656 -0.000038 0.058972 0.003564 -0.000000 0.000000 )
( 0.005642 0.000455 0.991975 0.066821 -0.000000 0.000000 ) ( 0.011055 0.000483 -0.993120 -0.045824 0.000000 0.000000 )
freq ( 6) = 14.184502 [THz] = 473.144073 [cm-1] freq ( 6) = 14.170527 [THz] = 472.677900 [cm-1]
( -0.007912 0.008245 -0.000000 -0.000004 -0.000000 -0.000000 ) ( 0.004725 0.010382 0.000015 0.000032 0.000000 0.000000 )
( 0.452391 -0.535456 0.000025 0.000223 0.000000 -0.000000 ) ( -0.330200 -0.618329 -0.001049 -0.001875 -0.000000 -0.000000 )
( -0.591077 -0.376827 0.000218 -0.000054 -0.000000 -0.000000 ) ( -0.568807 0.409660 -0.001719 0.001290 -0.000000 0.000000 )
( -0.019669 -0.129383 0.000034 0.000024 -0.000000 0.000000 ) ( -0.127511 -0.029597 -0.000393 -0.000083 0.000000 0.000000 )
freq ( 7) = 14.184502 [THz] = 473.144073 [cm-1] freq ( 7) = 14.170527 [THz] = 472.677900 [cm-1]
( 0.000001 -0.000004 -0.006947 -0.009074 0.000000 0.000000 ) ( -0.000021 -0.000028 0.006916 0.009071 -0.000000 -0.000000 )
( -0.000021 0.000224 0.460478 0.528518 -0.000000 -0.000000 ) ( 0.001376 0.001650 -0.459469 -0.529387 0.000000 0.000000 )
( 0.000225 -0.000009 0.462286 -0.526937 -0.000000 0.000000 ) ( 0.001452 -0.001584 -0.463431 0.525923 0.000000 -0.000000 )
( 0.000029 0.000030 0.130869 0.000224 0.000000 0.000000 ) ( 0.000401 0.000009 -0.130900 -0.000491 -0.000000 0.000000 )
freq ( 8) = 14.757726 [THz] = 492.264762 [cm-1] freq ( 8) = 14.746859 [THz] = 491.902252 [cm-1]
( -0.000000 -0.000000 0.000000 0.000000 -0.085460 -0.111225 ) ( 0.000000 0.000000 0.000000 0.000000 -0.085395 -0.111140 )
( -0.000000 0.000000 0.000000 0.000000 0.210692 0.301036 ) ( -0.000000 -0.000000 0.000000 0.000000 0.210768 0.301687 )
( -0.000000 -0.000000 0.000000 -0.000000 0.210692 -0.301036 ) ( -0.000000 0.000000 0.000000 -0.000000 0.210768 -0.301687 )
( 0.000000 0.000000 0.000000 -0.000000 -0.842792 0.000000 ) ( 0.000000 -0.000000 0.000000 -0.000000 -0.842306 0.000000 )
freq ( 9) = 15.878460 [THz] = 529.648405 [cm-1] freq ( 9) = 15.879150 [THz] = 529.671418 [cm-1]
( -0.028247 -0.341325 0.000033 0.000080 0.000000 0.000000 ) ( -0.245557 0.238752 -0.000456 0.000444 -0.000000 0.000000 )
( -0.657836 0.083953 0.000151 -0.000070 -0.000000 -0.000000 ) ( 0.483007 0.454421 0.000897 0.000844 -0.000000 0.000000 )
( -0.195162 -0.633804 0.000095 0.000137 -0.000000 -0.000000 ) ( -0.365358 0.553450 -0.000679 0.001028 0.000000 -0.000000 )
( 0.046850 0.030200 -0.000014 -0.000004 0.000000 0.000000 ) ( -0.006465 -0.055381 -0.000012 -0.000103 -0.000000 0.000000 )
freq ( 10) = 15.878460 [THz] = 529.648405 [cm-1] freq ( 10) = 15.879150 [THz] = 529.671418 [cm-1]
( -0.000030 -0.000081 -0.210185 -0.270412 0.000000 0.000000 ) ( -0.000393 -0.000501 0.211325 0.269523 -0.000000 -0.000000 )
( -0.000154 0.000065 -0.505037 0.429806 0.000000 0.000000 ) ( -0.000935 0.000803 0.503145 -0.432017 -0.000000 -0.000000 )
( -0.000090 -0.000140 -0.509807 -0.424138 0.000000 -0.000000 ) ( -0.000950 -0.000784 0.511520 0.422067 -0.000000 0.000000 )
( 0.000013 0.000004 0.055739 -0.000311 -0.000000 0.000000 ) ( 0.000104 -0.000001 -0.055754 0.000547 0.000000 0.000000 )
freq ( 11) = 18.060668 [THz] = 602.439043 [cm-1] freq ( 11) = 18.062467 [THz] = 602.499037 [cm-1]
( 0.000000 -0.000000 -0.000000 -0.000000 -0.110443 -0.143740 ) ( 0.000000 -0.000000 -0.000000 -0.000000 -0.110459 -0.143761 )
( 0.000000 -0.000000 -0.000000 0.000000 -0.512854 -0.171908 ) ( 0.000000 -0.000000 -0.000000 0.000000 -0.512381 -0.171902 )
( 0.000000 0.000000 -0.000000 -0.000000 -0.512854 0.171908 ) ( 0.000000 -0.000000 -0.000000 -0.000000 -0.512381 0.171902 )
( 0.000000 0.000000 -0.000000 -0.000000 -0.618059 0.000000 ) ( 0.000000 0.000000 -0.000000 0.000000 -0.618840 0.000000 )
freq ( 12) = 19.615841 [THz] = 654.314026 [cm-1] freq ( 12) = 19.614181 [THz] = 654.258645 [cm-1]
( -0.000000 0.000000 -0.000000 -0.000000 -0.109876 -0.143002 ) ( 0.000000 0.000000 -0.000000 -0.000000 -0.109802 -0.142906 )
( 0.000000 -0.000000 -0.000000 0.000000 -0.212826 0.428028 ) ( 0.000000 -0.000000 -0.000000 0.000000 -0.213248 0.427601 )
( 0.000000 0.000000 -0.000000 -0.000000 -0.212826 -0.428028 ) ( 0.000000 0.000000 -0.000000 -0.000000 -0.213248 -0.427601 )
( -0.000000 0.000000 0.000000 -0.000000 0.714473 0.000000 ) ( -0.000000 0.000000 0.000000 0.000000 0.714764 0.000000 )
************************************************************************** **************************************************************************

380
PHonon/examples/example18/reference/LiCoO2.phG.out
View File

@ -1,5 +1,5 @@
Program PHONON v.6.3 starts on 8Nov2018 at 13:21:41 Program PHONON v.6.3 starts on 23Nov2018 at 14:51:10
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -197,53 +197,53 @@
k point # 11 out of 13 k point # 11 out of 13
k point # 12 out of 13 k point # 12 out of 13
k point # 13 out of 13 k point # 13 out of 13
PHONON : 13.93s CPU 14.23s WALL PHONON : 22.04s CPU 22.37s WALL
Electric Fields Calculation Electric Fields Calculation
iter # 1 total cpu time : 20.0 secs av.it.: 11.1 iter # 1 total cpu time : 30.9 secs av.it.: 11.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-06 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-06
iter # 2 total cpu time : 22.7 secs av.it.: 20.2 iter # 2 total cpu time : 34.7 secs av.it.: 20.2
thresh= 1.283E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.651E-06 thresh= 1.283E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.651E-06
iter # 3 total cpu time : 25.1 secs av.it.: 17.5 iter # 3 total cpu time : 38.2 secs av.it.: 17.5
thresh= 3.107E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.749E-08 thresh= 3.107E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.749E-08
iter # 4 total cpu time : 27.7 secs av.it.: 18.8 iter # 4 total cpu time : 41.9 secs av.it.: 18.9
thresh= 2.784E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.687E-10 thresh= 2.784E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.687E-10
iter # 5 total cpu time : 31.0 secs av.it.: 19.7 iter # 5 total cpu time : 45.8 secs av.it.: 19.7
thresh= 2.773E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-12 thresh= 2.772E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-12
iter # 6 total cpu time : 34.0 secs av.it.: 20.2 iter # 6 total cpu time : 49.7 secs av.it.: 20.2
thresh= 1.218E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.639E-14 thresh= 1.218E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.638E-14
iter # 7 total cpu time : 36.8 secs av.it.: 20.4 iter # 7 total cpu time : 53.6 secs av.it.: 20.4
thresh= 3.105E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.975E-16 thresh= 3.105E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.974E-16
End of electric fields calculation End of electric fields calculation
Dielectric constant in cartesian axis Dielectric constant in cartesian axis
( 7.169295675 0.000000000 0.000000000 ) ( 7.169290506 0.000000000 0.000000000 )
( -0.000000000 7.169295675 0.000000000 ) ( 0.000000000 7.169290506 0.000000000 )
( 0.000000000 0.000000000 3.999523217 ) ( 0.000000000 0.000000000 3.999521670 )
Effective charges (d Force / dE) in cartesian axis Effective charges (d Force / dE) in cartesian axis
atom 1 Co atom 1 Co
Ex ( 2.29831 0.00000 -0.00000 ) Ex ( 2.29831 0.00000 -0.00000 )
Ey ( 0.00000 2.29831 -0.00000 ) Ey ( 0.00000 2.29831 -0.00000 )
Ez ( 0.00000 -0.00000 0.33426 ) Ez ( -0.00000 -0.00000 0.33426 )
atom 2 O atom 2 O
Ex ( -2.03489 0.00000 0.00000 ) Ex ( -2.03488 0.00000 0.00000 )
Ey ( -0.00000 -2.03489 -0.00000 ) Ey ( 0.00000 -2.03488 -0.00000 )
Ez ( 0.00000 -0.00000 -1.27988 ) Ez ( 0.00000 -0.00000 -1.27988 )
atom 3 O atom 3 O
Ex ( -2.03489 0.00000 -0.00000 ) Ex ( -2.03488 -0.00000 0.00000 )
Ey ( 0.00000 -2.03489 -0.00000 ) Ey ( 0.00000 -2.03488 -0.00000 )
Ez ( -0.00000 -0.00000 -1.27988 ) Ez ( -0.00000 -0.00000 -1.27988 )
atom 4 Li atom 4 Li
Ex ( 1.13060 0.00000 0.00000 ) Ex ( 1.13060 0.00000 0.00000 )
@ -255,47 +255,47 @@
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 40.8 secs av.it.: 10.8 iter # 1 total cpu time : 59.6 secs av.it.: 10.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.385E-05 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.385E-05
iter # 2 total cpu time : 41.7 secs av.it.: 17.6 iter # 2 total cpu time : 60.9 secs av.it.: 17.3
thresh= 5.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.358E-04 thresh= 5.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.357E-04
iter # 3 total cpu time : 42.6 secs av.it.: 17.0 iter # 3 total cpu time : 62.2 secs av.it.: 16.7
thresh= 1.165E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.642E-05 thresh= 1.165E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.643E-05
iter # 4 total cpu time : 43.5 secs av.it.: 17.2 iter # 4 total cpu time : 63.5 secs av.it.: 17.2
thresh= 4.052E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.283E-07 thresh= 4.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.302E-07
iter # 5 total cpu time : 44.3 secs av.it.: 16.7 iter # 5 total cpu time : 64.7 secs av.it.: 16.5
thresh= 9.635E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.326E-08 thresh= 9.645E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.330E-08
iter # 6 total cpu time : 45.1 secs av.it.: 16.5 iter # 6 total cpu time : 65.9 secs av.it.: 16.5
thresh= 3.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.916E-08 thresh= 3.054E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.927E-08
iter # 7 total cpu time : 46.0 secs av.it.: 17.1 iter # 7 total cpu time : 67.2 secs av.it.: 17.0
thresh= 2.630E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.156E-09 thresh= 2.632E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.173E-09
iter # 8 total cpu time : 46.8 secs av.it.: 15.8 iter # 8 total cpu time : 68.4 secs av.it.: 15.8
thresh= 9.569E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.761E-09 thresh= 9.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.752E-09
iter # 9 total cpu time : 47.6 secs av.it.: 16.5 iter # 9 total cpu time : 69.6 secs av.it.: 16.6
thresh= 7.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.509E-12 thresh= 7.585E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.550E-12
iter # 10 total cpu time : 48.5 secs av.it.: 18.4 iter # 10 total cpu time : 71.0 secs av.it.: 18.3
thresh= 1.873E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.106E-10 thresh= 1.884E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-10
iter # 11 total cpu time : 49.3 secs av.it.: 15.7 iter # 11 total cpu time : 72.2 secs av.it.: 15.6
thresh= 1.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-11 thresh= 1.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-11
iter # 12 total cpu time : 50.1 secs av.it.: 16.6 iter # 12 total cpu time : 73.5 secs av.it.: 16.5
thresh= 3.936E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.277E-13 thresh= 3.924E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.291E-13
iter # 13 total cpu time : 50.9 secs av.it.: 17.1 iter # 13 total cpu time : 74.7 secs av.it.: 17.2
thresh= 6.540E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.317E-13 thresh= 6.551E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.285E-13
iter # 14 total cpu time : 51.8 secs av.it.: 16.4 iter # 14 total cpu time : 76.0 secs av.it.: 16.5
thresh= 7.292E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.336E-16 thresh= 7.270E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.215E-16
End of self-consistent calculation End of self-consistent calculation
@ -306,23 +306,23 @@
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 54.1 secs av.it.: 10.7 iter # 1 total cpu time : 79.3 secs av.it.: 10.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.972E-07 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.972E-07
iter # 2 total cpu time : 56.0 secs av.it.: 20.5 iter # 2 total cpu time : 82.1 secs av.it.: 20.3
thresh= 6.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.499E-09 thresh= 6.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.497E-09
iter # 3 total cpu time : 57.9 secs av.it.: 21.5 iter # 3 total cpu time : 85.0 secs av.it.: 21.3
thresh= 4.999E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.016E-10 thresh= 4.997E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-10
iter # 4 total cpu time : 59.8 secs av.it.: 20.8 iter # 4 total cpu time : 87.7 secs av.it.: 20.6
thresh= 1.008E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-12 thresh= 1.008E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.046E-12
iter # 5 total cpu time : 61.8 secs av.it.: 22.4 iter # 5 total cpu time : 90.7 secs av.it.: 22.4
thresh= 1.026E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.579E-14 thresh= 1.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.599E-14
iter # 6 total cpu time : 63.8 secs av.it.: 22.3 iter # 6 total cpu time : 93.6 secs av.it.: 22.3
thresh= 1.892E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.698E-15 thresh= 1.897E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.768E-15
End of self-consistent calculation End of self-consistent calculation
@ -333,29 +333,29 @@
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 65.2 secs av.it.: 8.5 iter # 1 total cpu time : 95.8 secs av.it.: 8.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.772E-06 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.772E-06
iter # 2 total cpu time : 66.0 secs av.it.: 17.1 iter # 2 total cpu time : 97.1 secs av.it.: 17.0
thresh= 1.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.495E-05 thresh= 1.942E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.495E-05
iter # 3 total cpu time : 66.8 secs av.it.: 15.8 iter # 3 total cpu time : 98.3 secs av.it.: 15.7
thresh= 3.866E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.683E-07 thresh= 3.866E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.683E-07
iter # 4 total cpu time : 67.6 secs av.it.: 15.8 iter # 4 total cpu time : 99.5 secs av.it.: 15.8
thresh= 8.766E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.398E-08 thresh= 8.766E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.398E-08
iter # 5 total cpu time : 68.5 secs av.it.: 16.2 iter # 5 total cpu time : 100.7 secs av.it.: 16.1
thresh= 1.548E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.688E-11 thresh= 1.548E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.688E-11
iter # 6 total cpu time : 69.3 secs av.it.: 17.0 iter # 6 total cpu time : 102.0 secs av.it.: 17.1
thresh= 4.108E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.316E-13 thresh= 4.109E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.316E-13
iter # 7 total cpu time : 70.1 secs av.it.: 17.0 iter # 7 total cpu time : 103.2 secs av.it.: 17.0
thresh= 3.627E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.091E-14 thresh= 3.627E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.090E-14
iter # 8 total cpu time : 71.0 secs av.it.: 16.2 iter # 8 total cpu time : 104.4 secs av.it.: 16.1
thresh= 1.758E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.744E-16 thresh= 1.758E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.746E-16
End of self-consistent calculation End of self-consistent calculation
@ -366,26 +366,26 @@
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 72.4 secs av.it.: 9.6 iter # 1 total cpu time : 106.6 secs av.it.: 9.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-06 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-06
iter # 2 total cpu time : 73.3 secs av.it.: 16.7 iter # 2 total cpu time : 107.8 secs av.it.: 16.7
thresh= 1.618E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.391E-06 thresh= 1.618E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.391E-06
iter # 3 total cpu time : 74.1 secs av.it.: 16.0 iter # 3 total cpu time : 109.0 secs av.it.: 16.0
thresh= 2.096E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-06 thresh= 2.096E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-06
iter # 4 total cpu time : 74.9 secs av.it.: 15.7 iter # 4 total cpu time : 110.2 secs av.it.: 15.8
thresh= 1.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.240E-08 thresh= 1.163E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.240E-08
iter # 5 total cpu time : 75.8 secs av.it.: 16.5 iter # 5 total cpu time : 111.4 secs av.it.: 16.5
thresh= 1.113E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.850E-10 thresh= 1.113E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.850E-10
iter # 6 total cpu time : 76.6 secs av.it.: 16.2 iter # 6 total cpu time : 112.6 secs av.it.: 16.2
thresh= 2.202E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.695E-13 thresh= 2.202E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.698E-13
iter # 7 total cpu time : 77.4 secs av.it.: 17.2 iter # 7 total cpu time : 113.9 secs av.it.: 17.1
thresh= 8.182E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.261E-15 thresh= 8.184E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.264E-15
End of self-consistent calculation End of self-consistent calculation
@ -396,29 +396,29 @@
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 79.0 secs av.it.: 12.3 iter # 1 total cpu time : 116.2 secs av.it.: 12.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-04 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-04
iter # 2 total cpu time : 79.8 secs av.it.: 17.3 iter # 2 total cpu time : 117.4 secs av.it.: 17.3
thresh= 1.387E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.405E-04 thresh= 1.387E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.405E-04
iter # 3 total cpu time : 80.6 secs av.it.: 15.8 iter # 3 total cpu time : 118.6 secs av.it.: 15.7
thresh= 2.721E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.525E-05 thresh= 2.721E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.525E-05
iter # 4 total cpu time : 81.4 secs av.it.: 15.9 iter # 4 total cpu time : 119.8 secs av.it.: 15.9
thresh= 5.937E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.588E-07 thresh= 5.937E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.588E-07
iter # 5 total cpu time : 82.2 secs av.it.: 16.0 iter # 5 total cpu time : 121.0 secs av.it.: 16.1
thresh= 8.711E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.670E-10 thresh= 8.711E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.670E-10
iter # 6 total cpu time : 83.1 secs av.it.: 17.7 iter # 6 total cpu time : 122.2 secs av.it.: 17.7
thresh= 1.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.846E-12 thresh= 1.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.846E-12
iter # 7 total cpu time : 83.9 secs av.it.: 17.4 iter # 7 total cpu time : 123.5 secs av.it.: 17.4
thresh= 1.687E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.947E-13 thresh= 1.687E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.947E-13
iter # 8 total cpu time : 84.8 secs av.it.: 16.8 iter # 8 total cpu time : 124.7 secs av.it.: 16.7
thresh= 6.283E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.669E-16 thresh= 6.282E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.673E-16
End of self-consistent calculation End of self-consistent calculation
@ -429,22 +429,22 @@
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 86.9 secs av.it.: 10.9 iter # 1 total cpu time : 127.9 secs av.it.: 10.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.446E-07 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.446E-07
iter # 2 total cpu time : 88.8 secs av.it.: 20.7 iter # 2 total cpu time : 130.6 secs av.it.: 20.7
thresh= 5.870E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-09 thresh= 5.870E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-09
iter # 3 total cpu time : 90.7 secs av.it.: 21.1 iter # 3 total cpu time : 133.4 secs av.it.: 21.1
thresh= 4.719E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.869E-11 thresh= 4.719E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.869E-11
iter # 4 total cpu time : 92.5 secs av.it.: 19.7 iter # 4 total cpu time : 136.0 secs av.it.: 19.7
thresh= 9.934E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-12 thresh= 9.934E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-12
iter # 5 total cpu time : 94.3 secs av.it.: 19.7 iter # 5 total cpu time : 138.6 secs av.it.: 19.7
thresh= 1.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-14 thresh= 1.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-14
iter # 6 total cpu time : 96.2 secs av.it.: 21.2 iter # 6 total cpu time : 141.4 secs av.it.: 21.2
thresh= 1.155E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.675E-17 thresh= 1.155E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.675E-17
End of self-consistent calculation End of self-consistent calculation
@ -456,19 +456,19 @@
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 98.1 secs av.it.: 5.8 iter # 1 total cpu time : 144.2 secs av.it.: 5.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.344E-08 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.344E-08
iter # 2 total cpu time : 99.8 secs av.it.: 18.2 iter # 2 total cpu time : 146.6 secs av.it.: 18.3
thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.130E-09 thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.130E-09
iter # 3 total cpu time : 101.6 secs av.it.: 18.6 iter # 3 total cpu time : 149.1 secs av.it.: 18.6
thresh= 5.595E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.843E-12 thresh= 5.595E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.843E-12
iter # 4 total cpu time : 103.4 secs av.it.: 20.1 iter # 4 total cpu time : 151.8 secs av.it.: 20.1
thresh= 2.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.592E-13 thresh= 2.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.592E-13
iter # 5 total cpu time : 105.2 secs av.it.: 19.7 iter # 5 total cpu time : 154.4 secs av.it.: 19.7
thresh= 5.993E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.192E-15 thresh= 5.993E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.192E-15
End of self-consistent calculation End of self-consistent calculation
@ -480,22 +480,22 @@
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 107.9 secs av.it.: 13.2 iter # 1 total cpu time : 157.9 secs av.it.: 13.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.115E-06 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.115E-06
iter # 2 total cpu time : 109.7 secs av.it.: 20.3 iter # 2 total cpu time : 160.6 secs av.it.: 20.4
thresh= 2.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.718E-08 thresh= 2.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.718E-08
iter # 3 total cpu time : 111.6 secs av.it.: 21.2 iter # 3 total cpu time : 163.4 secs av.it.: 21.2
thresh= 1.649E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-10 thresh= 1.649E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-10
iter # 4 total cpu time : 113.5 secs av.it.: 21.4 iter # 4 total cpu time : 166.2 secs av.it.: 21.4
thresh= 1.287E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-12 thresh= 1.287E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-12
iter # 5 total cpu time : 115.6 secs av.it.: 21.3 iter # 5 total cpu time : 169.0 secs av.it.: 21.5
thresh= 2.550E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.154E-14 thresh= 2.550E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.154E-14
iter # 6 total cpu time : 117.6 secs av.it.: 22.1 iter # 6 total cpu time : 171.8 secs av.it.: 22.1
thresh= 2.038E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.247E-16 thresh= 2.038E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.247E-16
End of self-consistent calculation End of self-consistent calculation
@ -508,23 +508,23 @@
Dielectric constant in cartesian axis Dielectric constant in cartesian axis
( 7.169295675 0.000000000 0.000000000 ) ( 7.169290506 0.000000000 0.000000000 )
( -0.000000000 7.169295675 0.000000000 ) ( 0.000000000 7.169290506 0.000000000 )
( 0.000000000 0.000000000 3.999523217 ) ( 0.000000000 0.000000000 3.999521670 )
Effective charges (d Force / dE) in cartesian axis Effective charges (d Force / dE) in cartesian axis
atom 1 Co atom 1 Co
Ex ( 2.29831 0.00000 -0.00000 ) Ex ( 2.29831 0.00000 -0.00000 )
Ey ( 0.00000 2.29831 -0.00000 ) Ey ( 0.00000 2.29831 -0.00000 )
Ez ( 0.00000 -0.00000 0.33426 ) Ez ( -0.00000 -0.00000 0.33426 )
atom 2 O atom 2 O
Ex ( -2.03489 0.00000 0.00000 ) Ex ( -2.03488 0.00000 0.00000 )
Ey ( -0.00000 -2.03489 -0.00000 ) Ey ( 0.00000 -2.03488 -0.00000 )
Ez ( 0.00000 -0.00000 -1.27988 ) Ez ( 0.00000 -0.00000 -1.27988 )
atom 3 O atom 3 O
Ex ( -2.03489 0.00000 -0.00000 ) Ex ( -2.03488 -0.00000 0.00000 )
Ey ( 0.00000 -2.03489 -0.00000 ) Ey ( 0.00000 -2.03488 -0.00000 )
Ez ( -0.00000 -0.00000 -1.27988 ) Ez ( -0.00000 -0.00000 -1.27988 )
atom 4 Li atom 4 Li
Ex ( 1.13060 0.00000 0.00000 ) Ex ( 1.13060 0.00000 0.00000 )
@ -536,18 +536,18 @@
q = ( 0.000000000 0.000000000 0.000000000 ) q = ( 0.000000000 0.000000000 0.000000000 )
************************************************************************** **************************************************************************
freq ( 1) = -0.576884 [THz] = -19.242778 [cm-1] freq ( 1) = -0.576056 [THz] = -19.215164 [cm-1]
freq ( 2) = -0.576884 [THz] = -19.242778 [cm-1] freq ( 2) = -0.576056 [THz] = -19.215164 [cm-1]
freq ( 3) = 1.352385 [THz] = 45.110697 [cm-1] freq ( 3) = 1.352787 [THz] = 45.124106 [cm-1]
freq ( 4) = 7.056463 [THz] = 235.378275 [cm-1] freq ( 4) = 7.056453 [THz] = 235.377923 [cm-1]
freq ( 5) = 7.056463 [THz] = 235.378275 [cm-1] freq ( 5) = 7.056453 [THz] = 235.377923 [cm-1]
freq ( 6) = 11.573953 [THz] = 386.065527 [cm-1] freq ( 6) = 11.573941 [THz] = 386.065113 [cm-1]
freq ( 7) = 14.293729 [THz] = 476.787486 [cm-1] freq ( 7) = 14.268279 [THz] = 475.938555 [cm-1]
freq ( 8) = 14.293729 [THz] = 476.787486 [cm-1] freq ( 8) = 14.268279 [THz] = 475.938555 [cm-1]
freq ( 9) = 15.901192 [THz] = 530.406688 [cm-1] freq ( 9) = 15.901203 [THz] = 530.407051 [cm-1]
freq ( 10) = 15.901192 [THz] = 530.406688 [cm-1] freq ( 10) = 15.901203 [THz] = 530.407051 [cm-1]
freq ( 11) = 16.944182 [THz] = 565.197087 [cm-1] freq ( 11) = 16.944196 [THz] = 565.197528 [cm-1]
freq ( 12) = 17.147210 [THz] = 571.969345 [cm-1] freq ( 12) = 17.131539 [THz] = 571.446636 [cm-1]
************************************************************************** **************************************************************************
Mode symmetry, D_3d (-3m) point group: Mode symmetry, D_3d (-3m) point group:
@ -556,111 +556,111 @@
freq ( 3 - 3) = 45.1 [cm-1] --> A_2u L_2' I freq ( 3 - 3) = 45.1 [cm-1] --> A_2u L_2' I
freq ( 4 - 5) = 235.4 [cm-1] --> E_u L_3' I freq ( 4 - 5) = 235.4 [cm-1] --> E_u L_3' I
freq ( 6 - 6) = 386.1 [cm-1] --> A_2u L_2' I freq ( 6 - 6) = 386.1 [cm-1] --> A_2u L_2' I
freq ( 7 - 8) = 476.8 [cm-1] --> E_g L_3 R freq ( 7 - 8) = 475.9 [cm-1] --> E_g L_3 R
freq ( 9 - 10) = 530.4 [cm-1] --> E_u L_3' I freq ( 9 - 10) = 530.4 [cm-1] --> E_u L_3' I
freq ( 11 - 11) = 565.2 [cm-1] --> A_2u L_2' I freq ( 11 - 11) = 565.2 [cm-1] --> A_2u L_2' I
freq ( 12 - 12) = 572.0 [cm-1] --> A_1g L_1 R freq ( 12 - 12) = 571.4 [cm-1] --> A_1g L_1 R
PHONON : 1m55.46s CPU 1m58.31s WALL PHONON : 2m49.31s CPU 2m52.96s WALL
INITIALIZATION: INITIALIZATION:
phq_setup : 0.03s CPU 0.03s WALL ( 1 calls) phq_setup : 0.03s CPU 0.03s WALL ( 1 calls)
phq_init : 12.98s CPU 13.26s WALL ( 1 calls) phq_init : 20.31s CPU 20.61s WALL ( 1 calls)
phq_init : 12.98s CPU 13.26s WALL ( 1 calls) phq_init : 20.31s CPU 20.61s WALL ( 1 calls)
set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls) set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls)
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls) init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.11s CPU 0.12s WALL ( 1 calls) init_us_1 : 0.14s CPU 0.15s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls)
dvanqq : 0.10s CPU 0.10s WALL ( 1 calls) dvanqq : 0.13s CPU 0.13s WALL ( 1 calls)
drho : 0.42s CPU 0.42s WALL ( 1 calls) drho : 0.61s CPU 0.62s WALL ( 1 calls)
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
solve_e : 22.05s CPU 22.57s WALL ( 1 calls) solve_e : 30.45s CPU 31.22s WALL ( 1 calls)
dielec : 0.00s CPU 0.00s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls)
zstar_eu : 3.21s CPU 3.29s WALL ( 1 calls) zstar_eu : 4.78s CPU 4.87s WALL ( 1 calls)
DYNAMICAL MATRIX: DYNAMICAL MATRIX:
dynmat0 : 11.84s CPU 12.12s WALL ( 1 calls) dynmat0 : 18.64s CPU 18.93s WALL ( 1 calls)
phqscf : 76.26s CPU 78.22s WALL ( 1 calls) phqscf : 112.04s CPU 114.48s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 76.26s CPU 78.22s WALL ( 1 calls) phqscf : 112.04s CPU 114.48s WALL ( 1 calls)
solve_linter : 70.39s CPU 72.06s WALL ( 8 calls) solve_linter : 103.27s CPU 105.65s WALL ( 8 calls)
drhodv : 0.05s CPU 0.06s WALL ( 8 calls) drhodv : 0.08s CPU 0.08s WALL ( 8 calls)
dynmat0 : 11.84s CPU 12.12s WALL ( 1 calls) dynmat0 : 18.64s CPU 18.93s WALL ( 1 calls)
dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls) dynmatcc : 0.16s CPU 0.17s WALL ( 1 calls)
dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 76.26s CPU 78.22s WALL ( 1 calls) phqscf : 112.04s CPU 114.48s WALL ( 1 calls)
solve_linter : 70.39s CPU 72.06s WALL ( 8 calls) solve_linter : 103.27s CPU 105.65s WALL ( 8 calls)
solve_linter : 70.39s CPU 72.06s WALL ( 8 calls) solve_linter : 103.27s CPU 105.65s WALL ( 8 calls)
dvqpsi_us : 1.14s CPU 1.16s WALL ( 312 calls) dvqpsi_us : 1.53s CPU 1.57s WALL ( 312 calls)
ortho : 0.12s CPU 0.14s WALL ( 1391 calls) ortho : 0.22s CPU 0.24s WALL ( 1391 calls)
cgsolve : 72.38s CPU 74.02s WALL ( 1391 calls) cgsolve : 104.26s CPU 106.68s WALL ( 1391 calls)
incdrhoscf : 3.78s CPU 3.88s WALL ( 1391 calls) incdrhoscf : 5.41s CPU 5.52s WALL ( 1391 calls)
addusddens : 0.80s CPU 0.81s WALL ( 68 calls) addusddens : 1.17s CPU 1.18s WALL ( 68 calls)
vpsifft : 2.40s CPU 2.50s WALL ( 923 calls) vpsifft : 3.52s CPU 3.60s WALL ( 923 calls)
dv_of_drho : 0.86s CPU 0.88s WALL ( 107 calls) dv_of_drho : 1.35s CPU 1.36s WALL ( 107 calls)
mix_pot : 0.17s CPU 0.29s WALL ( 67 calls) mix_pot : 0.19s CPU 0.29s WALL ( 67 calls)
psymdvscf : 6.21s CPU 6.21s WALL ( 60 calls) psymdvscf : 7.41s CPU 7.40s WALL ( 60 calls)
newdq : 1.12s CPU 1.15s WALL ( 67 calls) newdq : 1.62s CPU 1.65s WALL ( 67 calls)
adddvscf : 0.11s CPU 0.09s WALL ( 1157 calls) adddvscf : 0.13s CPU 0.11s WALL ( 1157 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls) drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
dvqpsi_us : 1.14s CPU 1.16s WALL ( 312 calls) dvqpsi_us : 1.53s CPU 1.57s WALL ( 312 calls)
dvqpsi_us_on : 0.26s CPU 0.26s WALL ( 312 calls) dvqpsi_us_on : 0.29s CPU 0.30s WALL ( 312 calls)
cgsolve : 72.38s CPU 74.02s WALL ( 1391 calls) cgsolve : 104.26s CPU 106.68s WALL ( 1391 calls)
ch_psi : 71.48s CPU 73.15s WALL ( 38811 calls) ch_psi : 102.54s CPU 105.09s WALL ( 38748 calls)
ch_psi : 71.48s CPU 73.15s WALL ( 38811 calls) ch_psi : 102.54s CPU 105.09s WALL ( 38748 calls)
h_psi : 67.54s CPU 69.02s WALL ( 38811 calls) h_psi : 96.89s CPU 99.14s WALL ( 38748 calls)
last : 2.83s CPU 2.90s WALL ( 38811 calls) last : 4.45s CPU 4.49s WALL ( 38748 calls)
h_psi : 67.54s CPU 69.02s WALL ( 38811 calls) h_psi : 96.89s CPU 99.14s WALL ( 38748 calls)
add_vuspsi : 0.69s CPU 0.78s WALL ( 38811 calls) add_vuspsi : 0.87s CPU 0.94s WALL ( 38748 calls)
incdrhoscf : 3.78s CPU 3.88s WALL ( 1391 calls) incdrhoscf : 5.41s CPU 5.52s WALL ( 1391 calls)
addusdbec : 0.08s CPU 0.07s WALL ( 1547 calls) addusdbec : 0.15s CPU 0.14s WALL ( 1547 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls) drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
dnsq_bare : 0.06s CPU 0.06s WALL ( 1 calls) dnsq_bare : 0.09s CPU 0.09s WALL ( 1 calls)
dwfc : 0.10s CPU 0.14s WALL ( 112411 calls) dwfc : 0.11s CPU 0.15s WALL ( 112411 calls)
swfc : 2.57s CPU 2.89s WALL ( 90285 calls) swfc : 4.32s CPU 4.70s WALL ( 90285 calls)
delta_sphi : 2.88s CPU 2.82s WALL ( 25740 calls) delta_sphi : 4.59s CPU 4.53s WALL ( 25740 calls)
dnsq_orth : 0.45s CPU 0.45s WALL ( 1 calls) dnsq_orth : 0.67s CPU 0.67s WALL ( 1 calls)
d2nsq_bare_k : 11.55s CPU 11.81s WALL ( 15210 calls) d2nsq_bare_k : 18.27s CPU 18.53s WALL ( 15210 calls)
dnsq_scf : 0.04s CPU 0.06s WALL ( 58 calls) dnsq_scf : 0.05s CPU 0.07s WALL ( 58 calls)
adddvhubscf : 0.15s CPU 0.15s WALL ( 1625 calls) adddvhubscf : 0.23s CPU 0.23s WALL ( 1625 calls)
dynmat_hub_b : 11.67s CPU 11.95s WALL ( 1 calls) dynmat_hub_b : 18.45s CPU 18.73s WALL ( 1 calls)
dvqhub_barep : 1.44s CPU 1.46s WALL ( 104 calls) dvqhub_barep : 2.23s CPU 2.26s WALL ( 104 calls)
dvqhub_barep : 1.44s CPU 1.46s WALL ( 104 calls) dvqhub_barep : 2.23s CPU 2.26s WALL ( 104 calls)
dynmat_hub_s : 5.80s CPU 5.84s WALL ( 8 calls) dynmat_hub_s : 8.66s CPU 8.72s WALL ( 8 calls)
doubleprojqq : 12.74s CPU 12.60s WALL ( 228228 calls) doubleprojqq : 19.79s CPU 19.74s WALL ( 228228 calls)
doubleprojqq : 12.74s CPU 12.60s WALL ( 228228 calls) doubleprojqq : 19.79s CPU 19.74s WALL ( 228228 calls)
General routines General routines
calbec : 3.67s CPU 3.65s WALL ( 214245 calls) calbec : 7.40s CPU 7.52s WALL ( 214056 calls)
fft : 1.17s CPU 1.22s WALL ( 2309 calls) fft : 4.62s CPU 4.75s WALL ( 2309 calls)
ffts : 0.07s CPU 0.08s WALL ( 644 calls) ffts : 0.12s CPU 0.13s WALL ( 644 calls)
fftw : 66.58s CPU 66.89s WALL ( 927050 calls) fftw : 99.59s CPU 98.05s WALL ( 926100 calls)
davcio : 0.25s CPU 0.41s WALL ( 51836 calls) davcio : 0.22s CPU 0.41s WALL ( 51773 calls)
write_rec : 0.10s CPU 0.39s WALL ( 75 calls) write_rec : 0.12s CPU 0.23s WALL ( 75 calls)
PHONON : 1m55.46s CPU 1m58.31s WALL PHONON : 2m49.31s CPU 2m52.96s WALL
This run was terminated on: 13:23:39 8Nov2018 This run was terminated on: 14:54: 3 23Nov2018
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

634
PHonon/examples/example18/reference/LiCoO2.phq.out
View File

@ -1,5 +1,5 @@
Program PHONON v.6.3 starts on 8Nov2018 at 13:23:39 Program PHONON v.6.3 starts on 23Nov2018 at 14:54: 3
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -213,10 +213,10 @@ atom 1 Tr[ns(na)] = 8.59507
0.493 0.493 1.104 1.104 1.104 0.493 0.493 1.104 1.104 1.104
eigenvectors: eigenvectors:
0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 1.000
0.464 0.185 0.018 0.333 0.000 0.463 0.186 0.018 0.333 0.000
0.185 0.464 0.333 0.018 0.000 0.186 0.463 0.333 0.018 0.000
0.100 0.251 0.616 0.034 0.000 0.101 0.250 0.615 0.034 0.000
0.251 0.100 0.034 0.616 0.000 0.250 0.101 0.034 0.615 0.000
occupations: occupations:
1.104 0.000 0.000 0.000 0.000 1.104 0.000 0.000 0.000 0.000
0.000 0.707 0.000 -0.000 -0.292 0.000 0.707 0.000 -0.000 -0.292
@ -233,7 +233,7 @@ N of occupied +U levels = 8.595073
ethr = 3.13E-11, avg # of iterations = 14.1 ethr = 3.13E-11, avg # of iterations = 14.1
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 2.9 secs
End of band structure calculation End of band structure calculation
@ -269,12 +269,12 @@ N of occupied +U levels = 8.595073
k =-0.4402 0.2542 0.1764 ( 937 PWs) bands (ev): k =-0.4402 0.2542 0.1764 ( 937 PWs) bands (ev):
-84.2595 -47.6631 -47.6294 -47.5792 -33.3717 -8.6289 -7.4646 4.0573 -84.2595 -47.6631 -47.6294 -47.5791 -33.3717 -8.6289 -7.4646 4.0573
4.2481 5.7297 5.8335 7.0588 8.3297 8.8648 9.3944 9.6623 4.2481 5.7297 5.8335 7.0588 8.3297 8.8648 9.3944 9.6623
k =-0.4402 0.2542 0.4264 ( 929 PWs) bands (ev): k =-0.4402 0.2542 0.4264 ( 929 PWs) bands (ev):
-84.2595 -47.6550 -47.6321 -47.5425 -33.3707 -8.5415 -7.5873 4.0647 -84.2595 -47.6550 -47.6320 -47.5425 -33.3707 -8.5415 -7.5873 4.0647
4.6154 5.6966 5.8933 7.0140 8.0412 8.6891 9.3575 9.9181 4.6154 5.6966 5.8933 7.0140 8.0412 8.6891 9.3575 9.9181
k = 0.8804 1.0166-0.0882 ( 926 PWs) bands (ev): k = 0.8804 1.0166-0.0882 ( 926 PWs) bands (ev):
@ -295,7 +295,7 @@ N of occupied +U levels = 8.595073
k = 0.4402 0.7625 0.2500 ( 926 PWs) bands (ev): k = 0.4402 0.7625 0.2500 ( 926 PWs) bands (ev):
-84.2553 -47.6753 -47.6426 -47.5577 -33.3511 -7.7764 -7.4351 3.8181 -84.2553 -47.6753 -47.6426 -47.5577 -33.3511 -7.7764 -7.4351 3.8181
4.0332 5.2397 5.8735 6.4210 7.2213 8.8836 9.2116 9.7175 4.0332 5.2397 5.8735 6.4210 7.2213 8.8837 9.2116 9.7175
k = 0.8804-0.5083-0.3528 ( 928 PWs) bands (ev): k = 0.8804-0.5083-0.3528 ( 928 PWs) bands (ev):
@ -324,7 +324,7 @@ N of occupied +U levels = 8.595073
k = 1.3206 0.7625 0.2500 ( 930 PWs) bands (ev): k = 1.3206 0.7625 0.2500 ( 930 PWs) bands (ev):
-84.2595 -47.6543 -47.6326 -47.5470 -33.3705 -8.5342 -7.5969 4.0541 -84.2595 -47.6542 -47.6326 -47.5470 -33.3705 -8.5342 -7.5969 4.0541
4.6757 5.6744 5.9048 6.9863 8.0068 8.6708 9.3470 9.9351 4.6757 5.6744 5.9048 6.9863 8.0068 8.6708 9.3470 9.9351
k = 0.8804 0.5083 0.0882 ( 920 PWs) bands (ev): k = 0.8804 0.5083 0.0882 ( 920 PWs) bands (ev):
@ -340,12 +340,12 @@ N of occupied +U levels = 8.595073
k = 1.3206-0.7625-0.2646 ( 927 PWs) bands (ev): k = 1.3206-0.7625-0.2646 ( 927 PWs) bands (ev):
-84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609 -84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
4.6462 5.6904 5.8995 7.0146 8.0242 8.6814 9.3711 9.9317 4.6462 5.6904 5.8995 7.0146 8.0242 8.6815 9.3711 9.9318
k = 1.3206-0.7625-0.0146 ( 930 PWs) bands (ev): k = 1.3206-0.7625-0.0146 ( 930 PWs) bands (ev):
-84.2594 -47.6484 -47.6217 -47.5610 -33.3696 -8.5510 -7.5738 3.9486 -84.2594 -47.6484 -47.6217 -47.5610 -33.3696 -8.5510 -7.5738 3.9486
4.8938 5.5520 5.9206 6.9295 7.9900 8.6455 9.3791 9.9904 4.8938 5.5520 5.9206 6.9295 7.9900 8.6456 9.3791 9.9904
k = 0.8804-1.0166-0.1764 ( 916 PWs) bands (ev): k = 0.8804-1.0166-0.1764 ( 916 PWs) bands (ev):
@ -379,13 +379,13 @@ N of occupied +U levels = 8.595073
k = 0.4402-0.2542-0.1764 ( 937 PWs) bands (ev): k = 0.4402-0.2542-0.1764 ( 937 PWs) bands (ev):
-84.2595 -47.6631 -47.6294 -47.5792 -33.3717 -8.6289 -7.4646 4.0573 -84.2595 -47.6631 -47.6294 -47.5791 -33.3717 -8.6289 -7.4646 4.0573
4.2481 5.7297 5.8335 7.0588 8.3297 8.8648 9.3944 9.6623 4.2481 5.7297 5.8335 7.0588 8.3297 8.8648 9.3944 9.6623
k = 0.4402-0.2542 0.0736 ( 931 PWs) bands (ev): k = 0.4402-0.2542 0.0736 ( 931 PWs) bands (ev):
-84.2594 -47.6562 -47.6233 -47.5587 -33.3706 -8.6466 -7.4385 3.9132 -84.2594 -47.6562 -47.6233 -47.5587 -33.3706 -8.6466 -7.4385 3.9132
4.3860 5.7548 5.8561 7.0270 8.2202 8.8735 9.4544 9.7813 4.3860 5.7548 5.8561 7.0270 8.2202 8.8735 9.4545 9.7813
k =-0.8804-1.0166 0.0882 ( 926 PWs) bands (ev): k =-0.8804-1.0166 0.0882 ( 926 PWs) bands (ev):
@ -430,7 +430,7 @@ N of occupied +U levels = 8.595073
k =-1.3206 0.7625 0.2646 ( 927 PWs) bands (ev): k =-1.3206 0.7625 0.2646 ( 927 PWs) bands (ev):
-84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609 -84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
4.6462 5.6904 5.8995 7.0146 8.0242 8.6814 9.3711 9.9317 4.6462 5.6904 5.8995 7.0146 8.0242 8.6815 9.3711 9.9318
k =-1.3206 0.7625 0.5146 ( 940 PWs) bands (ev): k =-1.3206 0.7625 0.5146 ( 940 PWs) bands (ev):
@ -627,7 +627,7 @@ N of occupied +U levels = 8.595073
k point # 18 out of 20 k point # 18 out of 20
k point # 19 out of 20 k point # 19 out of 20
k point # 20 out of 20 k point # 20 out of 20
PHONON : 23.83s CPU 24.32s WALL PHONON : 35.52s CPU 36.12s WALL
@ -635,74 +635,62 @@ N of occupied +U levels = 8.595073
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 25.3 secs av.it.: 8.2 iter # 1 total cpu time : 37.5 secs av.it.: 8.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-05 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-05
iter # 2 total cpu time : 26.5 secs av.it.: 16.6 iter # 2 total cpu time : 39.2 secs av.it.: 16.4
thresh= 6.803E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-04 thresh= 6.803E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-04
iter # 3 total cpu time : 27.6 secs av.it.: 15.2 iter # 3 total cpu time : 40.8 secs av.it.: 14.8
thresh= 1.542E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.408E-05 thresh= 1.542E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.407E-05
iter # 4 total cpu time : 28.7 secs av.it.: 14.6 iter # 4 total cpu time : 42.4 secs av.it.: 14.6
thresh= 8.005E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.309E-07 thresh= 8.005E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.309E-07
iter # 5 total cpu time : 29.9 secs av.it.: 17.9 iter # 5 total cpu time : 44.2 secs av.it.: 17.7
thresh= 9.648E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.074E-06 thresh= 9.648E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.074E-06
iter # 6 total cpu time : 31.1 secs av.it.: 17.0 iter # 6 total cpu time : 46.0 secs av.it.: 16.9
thresh= 1.036E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.516E-08 thresh= 1.036E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.516E-08
iter # 7 total cpu time : 32.4 secs av.it.: 18.4 iter # 7 total cpu time : 47.9 secs av.it.: 18.2
thresh= 1.586E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-09 thresh= 1.586E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-09
iter # 8 total cpu time : 33.7 secs av.it.: 18.1 iter # 8 total cpu time : 49.7 secs av.it.: 18.0
thresh= 5.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.541E-09 thresh= 5.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.542E-09
iter # 9 total cpu time : 34.9 secs av.it.: 15.2 iter # 9 total cpu time : 51.3 secs av.it.: 15.1
thresh= 3.926E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.286E-10 thresh= 3.926E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-10
iter # 10 total cpu time : 36.2 secs av.it.: 17.8 iter # 10 total cpu time : 53.2 secs av.it.: 17.8
thresh= 1.512E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.949E-11 thresh= 1.513E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.953E-11
iter # 11 total cpu time : 37.5 secs av.it.: 16.1 iter # 11 total cpu time : 54.9 secs av.it.: 16.0
thresh= 7.035E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.743E-11 thresh= 7.038E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.440E-11
iter # 12 total cpu time : 39.3 secs av.it.: 16.1 iter # 12 total cpu time : 56.7 secs av.it.: 17.9
thresh= 5.238E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.995E-12 thresh= 4.939E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.443E-11
iter # 13 total cpu time : 40.4 secs av.it.: 15.3 iter # 13 total cpu time : 58.5 secs av.it.: 16.9
thresh= 3.161E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.526E-12 thresh= 3.798E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-13
iter # 14 total cpu time : 41.7 secs av.it.: 18.9 iter # 14 total cpu time : 60.3 secs av.it.: 18.2
thresh= 1.589E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.493E-11 thresh= 4.055E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.007E-13
iter # 15 total cpu time : 43.1 secs av.it.: 18.6 iter # 15 total cpu time : 62.1 secs av.it.: 16.6
thresh= 4.993E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.276E-11 thresh= 7.751E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.582E-14
iter # 16 total cpu time : 44.3 secs av.it.: 16.6 iter # 16 total cpu time : 63.9 secs av.it.: 18.4
thresh= 9.097E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-12 thresh= 1.258E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.237E-13
iter # 17 total cpu time : 45.7 secs av.it.: 17.9 iter # 17 total cpu time : 65.5 secs av.it.: 14.6
thresh= 1.201E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.032E-13 thresh= 3.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.835E-14
iter # 18 total cpu time : 47.0 secs av.it.: 17.7 iter # 18 total cpu time : 67.0 secs av.it.: 14.0
thresh= 8.386E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.094E-14 thresh= 2.614E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.649E-14
iter # 19 total cpu time : 48.2 secs av.it.: 17.0 iter # 19 total cpu time : 68.8 secs av.it.: 17.4
thresh= 2.469E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.031E-14 thresh= 1.910E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-15
iter # 20 total cpu time : 49.3 secs av.it.: 15.3
thresh= 2.456E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.316E-14
iter # 21 total cpu time : 50.4 secs av.it.: 14.6
thresh= 1.821E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.690E-14
iter # 22 total cpu time : 51.8 secs av.it.: 18.9
thresh= 1.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.329E-13
iter # 23 total cpu time : 53.0 secs av.it.: 17.1
thresh= 3.646E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.981E-15
End of self-consistent calculation End of self-consistent calculation
@ -713,71 +701,71 @@ N of occupied +U levels = 8.595073
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 55.7 secs av.it.: 12.5 iter # 1 total cpu time : 72.3 secs av.it.: 12.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-03 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-03
iter # 2 total cpu time : 56.9 secs av.it.: 17.7 iter # 2 total cpu time : 74.1 secs av.it.: 17.6
thresh= 3.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-02 thresh= 3.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-02
iter # 3 total cpu time : 58.1 secs av.it.: 15.2 iter # 3 total cpu time : 75.7 secs av.it.: 14.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.437E-04 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.436E-04
iter # 4 total cpu time : 59.3 secs av.it.: 16.8 iter # 4 total cpu time : 77.4 secs av.it.: 16.6
thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.711E-05 thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-05
iter # 5 total cpu time : 60.7 secs av.it.: 18.6 iter # 5 total cpu time : 79.3 secs av.it.: 18.4
thresh= 4.137E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-05 thresh= 4.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-05
iter # 6 total cpu time : 61.9 secs av.it.: 16.4 iter # 6 total cpu time : 81.0 secs av.it.: 16.4
thresh= 3.321E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.705E-07 thresh= 3.321E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.686E-07
iter # 7 total cpu time : 63.1 secs av.it.: 16.1 iter # 7 total cpu time : 82.6 secs av.it.: 15.8
thresh= 8.189E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.759E-07 thresh= 8.177E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-07
iter # 8 total cpu time : 64.4 secs av.it.: 18.3 iter # 8 total cpu time : 84.5 secs av.it.: 18.2
thresh= 4.194E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.666E-08 thresh= 4.189E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.673E-08
iter # 9 total cpu time : 65.7 secs av.it.: 16.5 iter # 9 total cpu time : 86.2 secs av.it.: 16.4
thresh= 2.769E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.322E-08 thresh= 2.770E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.328E-08
iter # 10 total cpu time : 66.9 secs av.it.: 16.6 iter # 10 total cpu time : 87.9 secs av.it.: 16.4
thresh= 2.079E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.664E-09 thresh= 2.080E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.658E-09
iter # 11 total cpu time : 68.2 secs av.it.: 17.9 iter # 11 total cpu time : 89.8 secs av.it.: 17.9
thresh= 5.161E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.849E-09 thresh= 5.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.838E-09
iter # 12 total cpu time : 69.4 secs av.it.: 16.4 iter # 12 total cpu time : 91.5 secs av.it.: 16.4
thresh= 6.204E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.168E-10 thresh= 6.195E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.165E-10
iter # 13 total cpu time : 70.7 secs av.it.: 18.8 iter # 13 total cpu time : 93.4 secs av.it.: 18.7
thresh= 1.081E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.778E-10 thresh= 1.079E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.774E-10
iter # 14 total cpu time : 71.9 secs av.it.: 16.4 iter # 14 total cpu time : 95.1 secs av.it.: 16.4
thresh= 2.186E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.184E-10 thresh= 2.185E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.182E-10
iter # 15 total cpu time : 73.0 secs av.it.: 15.8 iter # 15 total cpu time : 96.7 secs av.it.: 15.7
thresh= 1.478E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.609E-11 thresh= 1.477E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.589E-11
iter # 16 total cpu time : 74.3 secs av.it.: 17.4 iter # 16 total cpu time : 98.5 secs av.it.: 17.4
thresh= 6.789E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.883E-12 thresh= 6.774E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.847E-12
iter # 17 total cpu time : 75.6 secs av.it.: 18.1 iter # 17 total cpu time : 100.4 secs av.it.: 18.1
thresh= 1.971E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.153E-12 thresh= 1.961E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.185E-12
iter # 18 total cpu time : 76.9 secs av.it.: 19.6 iter # 18 total cpu time : 102.4 secs av.it.: 19.5
thresh= 1.776E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.137E-12 thresh= 1.785E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.369E-12
iter # 19 total cpu time : 78.2 secs av.it.: 18.1 iter # 19 total cpu time : 104.2 secs av.it.: 18.0
thresh= 3.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.968E-13 thresh= 3.061E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.103E-13
iter # 20 total cpu time : 79.5 secs av.it.: 18.2 iter # 20 total cpu time : 106.1 secs av.it.: 18.2
thresh= 9.470E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.741E-14 thresh= 9.541E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.753E-14
iter # 21 total cpu time : 80.8 secs av.it.: 19.3 iter # 21 total cpu time : 108.0 secs av.it.: 19.3
thresh= 2.782E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-13 thresh= 2.784E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.848E-13
iter # 22 total cpu time : 82.1 secs av.it.: 17.2 iter # 22 total cpu time : 109.8 secs av.it.: 17.2
thresh= 5.272E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.332E-15 thresh= 5.336E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.758E-15
End of self-consistent calculation End of self-consistent calculation
@ -788,71 +776,53 @@ N of occupied +U levels = 8.595073
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 84.7 secs av.it.: 13.9 iter # 1 total cpu time : 113.4 secs av.it.: 13.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-02 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-02
iter # 2 total cpu time : 85.9 secs av.it.: 17.2 iter # 2 total cpu time : 115.2 secs av.it.: 17.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.690E-01 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.690E-01
iter # 3 total cpu time : 87.2 secs av.it.: 17.0 iter # 3 total cpu time : 116.9 secs av.it.: 16.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-04 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-04
iter # 4 total cpu time : 88.4 secs av.it.: 17.6 iter # 4 total cpu time : 118.7 secs av.it.: 17.4
thresh= 1.328E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.363E-04 thresh= 1.328E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.363E-04
iter # 5 total cpu time : 89.5 secs av.it.: 14.9 iter # 5 total cpu time : 120.3 secs av.it.: 14.9
thresh= 2.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.740E-06 thresh= 2.522E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.739E-06
iter # 6 total cpu time : 90.8 secs av.it.: 17.9 iter # 6 total cpu time : 122.2 secs av.it.: 17.6
thresh= 1.319E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.289E-07 thresh= 1.319E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.310E-07
iter # 7 total cpu time : 92.0 secs av.it.: 16.7 iter # 7 total cpu time : 124.0 secs av.it.: 16.6
thresh= 8.538E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.633E-08 thresh= 8.550E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-08
iter # 8 total cpu time : 93.3 secs av.it.: 18.9 iter # 8 total cpu time : 125.9 secs av.it.: 18.8
thresh= 1.278E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.878E-09 thresh= 1.275E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.904E-09
iter # 9 total cpu time : 94.5 secs av.it.: 17.1 iter # 9 total cpu time : 127.6 secs av.it.: 16.9
thresh= 5.365E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.387E-10 thresh= 5.389E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.010E-10
iter # 10 total cpu time : 95.8 secs av.it.: 17.9 iter # 10 total cpu time : 129.5 secs av.it.: 18.4
thresh= 3.064E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.003E-09 thresh= 3.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.145E-10
iter # 11 total cpu time : 96.8 secs av.it.: 13.9 iter # 11 total cpu time : 131.4 secs av.it.: 17.2
thresh= 5.480E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.886E-09 thresh= 1.773E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-10
iter # 12 total cpu time : 98.0 secs av.it.: 15.8 iter # 12 total cpu time : 133.2 secs av.it.: 17.5
thresh= 6.234E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.371E-09 thresh= 1.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.835E-12
iter # 13 total cpu time : 99.1 secs av.it.: 16.0 iter # 13 total cpu time : 134.9 secs av.it.: 16.3
thresh= 8.586E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.818E-10 thresh= 1.958E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.807E-13
iter # 14 total cpu time : 100.3 secs av.it.: 16.8 iter # 14 total cpu time : 136.7 secs av.it.: 17.2
thresh= 2.611E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.278E-11 thresh= 9.384E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.892E-13
iter # 15 total cpu time : 101.7 secs av.it.: 18.9 iter # 15 total cpu time : 138.4 secs av.it.: 16.1
thresh= 8.531E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.239E-11 thresh= 9.430E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.794E-13
iter # 16 total cpu time : 102.9 secs av.it.: 16.7 iter # 16 total cpu time : 140.2 secs av.it.: 17.1
thresh= 7.899E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.391E-11 thresh= 4.236E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.120E-15
iter # 17 total cpu time : 103.9 secs av.it.: 14.7
thresh= 4.890E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-11
iter # 18 total cpu time : 105.1 secs av.it.: 16.2
thresh= 3.363E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-12
iter # 19 total cpu time : 106.3 secs av.it.: 15.6
thresh= 1.289E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.893E-13
iter # 20 total cpu time : 107.6 secs av.it.: 19.1
thresh= 4.351E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.868E-13
iter # 21 total cpu time : 108.8 secs av.it.: 16.4
thresh= 6.220E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.681E-13
iter # 22 total cpu time : 110.0 secs av.it.: 17.0
thresh= 5.178E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-15
End of self-consistent calculation End of self-consistent calculation
@ -863,71 +833,71 @@ N of occupied +U levels = 8.595073
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 112.5 secs av.it.: 12.5 iter # 1 total cpu time : 143.6 secs av.it.: 12.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-03 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-03
iter # 2 total cpu time : 113.7 secs av.it.: 17.7 iter # 2 total cpu time : 145.4 secs av.it.: 17.6
thresh= 3.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.572E-02 thresh= 3.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-02
iter # 3 total cpu time : 114.8 secs av.it.: 15.2 iter # 3 total cpu time : 147.0 secs av.it.: 14.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.435E-04 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.436E-04
iter # 4 total cpu time : 116.0 secs av.it.: 16.9 iter # 4 total cpu time : 148.7 secs av.it.: 16.6
thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-05 thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-05
iter # 5 total cpu time : 117.3 secs av.it.: 18.7 iter # 5 total cpu time : 150.6 secs av.it.: 18.4
thresh= 4.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-05 thresh= 4.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-05
iter # 6 total cpu time : 118.5 secs av.it.: 16.4 iter # 6 total cpu time : 152.3 secs av.it.: 16.4
thresh= 3.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.700E-07 thresh= 3.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.685E-07
iter # 7 total cpu time : 119.7 secs av.it.: 16.1 iter # 7 total cpu time : 154.0 secs av.it.: 15.9
thresh= 8.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.755E-07 thresh= 8.176E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-07
iter # 8 total cpu time : 121.0 secs av.it.: 18.3 iter # 8 total cpu time : 155.9 secs av.it.: 18.2
thresh= 4.190E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.670E-08 thresh= 4.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.674E-08
iter # 9 total cpu time : 122.2 secs av.it.: 16.6 iter # 9 total cpu time : 157.6 secs av.it.: 16.4
thresh= 2.769E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.328E-08 thresh= 2.770E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.329E-08
iter # 10 total cpu time : 123.4 secs av.it.: 16.6 iter # 10 total cpu time : 159.3 secs av.it.: 16.5
thresh= 2.080E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.650E-09 thresh= 2.081E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.658E-09
iter # 11 total cpu time : 124.6 secs av.it.: 17.9 iter # 11 total cpu time : 161.1 secs av.it.: 17.9
thresh= 5.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.809E-09 thresh= 5.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.836E-09
iter # 12 total cpu time : 125.8 secs av.it.: 16.4 iter # 12 total cpu time : 162.9 secs av.it.: 16.4
thresh= 6.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-10 thresh= 6.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.168E-10
iter # 13 total cpu time : 127.1 secs av.it.: 18.9 iter # 13 total cpu time : 164.8 secs av.it.: 18.6
thresh= 1.082E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.623E-10 thresh= 1.081E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.733E-10
iter # 14 total cpu time : 128.3 secs av.it.: 16.6 iter # 14 total cpu time : 166.5 secs av.it.: 16.4
thresh= 2.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.142E-10 thresh= 2.175E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.172E-10
iter # 15 total cpu time : 129.5 secs av.it.: 15.8 iter # 15 total cpu time : 168.1 secs av.it.: 15.7
thresh= 1.463E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.761E-11 thresh= 1.474E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.624E-11
iter # 16 total cpu time : 130.7 secs av.it.: 17.4 iter # 16 total cpu time : 169.9 secs av.it.: 17.4
thresh= 6.900E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.223E-12 thresh= 6.800E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.934E-12
iter # 17 total cpu time : 132.0 secs av.it.: 18.0 iter # 17 total cpu time : 171.8 secs av.it.: 18.1
thresh= 2.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.631E-12 thresh= 1.983E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.034E-12
iter # 18 total cpu time : 133.3 secs av.it.: 19.6 iter # 18 total cpu time : 173.9 secs av.it.: 19.4
thresh= 1.622E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.959E-12 thresh= 1.742E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.782E-12
iter # 19 total cpu time : 134.6 secs av.it.: 18.1 iter # 19 total cpu time : 175.8 secs av.it.: 18.0
thresh= 2.638E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.533E-13 thresh= 2.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.730E-13
iter # 20 total cpu time : 135.9 secs av.it.: 18.4 iter # 20 total cpu time : 177.7 secs av.it.: 18.2
thresh= 8.680E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.940E-14 thresh= 9.343E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.513E-14
iter # 21 total cpu time : 137.2 secs av.it.: 19.2 iter # 21 total cpu time : 179.7 secs av.it.: 19.2
thresh= 2.634E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.756E-13 thresh= 2.741E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-13
iter # 22 total cpu time : 138.5 secs av.it.: 17.1 iter # 22 total cpu time : 181.5 secs av.it.: 17.1
thresh= 4.190E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.704E-15 thresh= 5.077E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.764E-15
End of self-consistent calculation End of self-consistent calculation
@ -938,23 +908,23 @@ N of occupied +U levels = 8.595073
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 141.9 secs av.it.: 12.1 iter # 1 total cpu time : 186.6 secs av.it.: 12.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-07 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-07
iter # 2 total cpu time : 145.0 secs av.it.: 23.3 iter # 2 total cpu time : 191.1 secs av.it.: 23.3
thresh= 6.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-09 thresh= 6.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.376E-09
iter # 3 total cpu time : 148.2 secs av.it.: 24.0 iter # 3 total cpu time : 195.7 secs av.it.: 23.9
thresh= 4.876E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-10 thresh= 4.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-10
iter # 4 total cpu time : 151.2 secs av.it.: 22.8 iter # 4 total cpu time : 200.1 secs av.it.: 22.7
thresh= 1.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-12 thresh= 1.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-12
iter # 5 total cpu time : 154.4 secs av.it.: 23.8 iter # 5 total cpu time : 204.6 secs av.it.: 23.7
thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.178E-14 thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.170E-14
iter # 6 total cpu time : 157.6 secs av.it.: 24.6 iter # 6 total cpu time : 209.4 secs av.it.: 24.6
thresh= 2.044E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.495E-15 thresh= 2.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.487E-15
End of self-consistent calculation End of self-consistent calculation
@ -965,23 +935,23 @@ N of occupied +U levels = 8.595073
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 161.1 secs av.it.: 12.1 iter # 1 total cpu time : 214.5 secs av.it.: 12.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-07 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-07
iter # 2 total cpu time : 164.2 secs av.it.: 23.3 iter # 2 total cpu time : 219.1 secs av.it.: 23.3
thresh= 6.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.377E-09 thresh= 6.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.376E-09
iter # 3 total cpu time : 167.4 secs av.it.: 24.0 iter # 3 total cpu time : 223.8 secs av.it.: 23.9
thresh= 4.876E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-10 thresh= 4.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-10
iter # 4 total cpu time : 170.5 secs av.it.: 22.8 iter # 4 total cpu time : 228.2 secs av.it.: 22.7
thresh= 1.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.019E-12 thresh= 1.002E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-12
iter # 5 total cpu time : 173.6 secs av.it.: 23.8 iter # 5 total cpu time : 232.8 secs av.it.: 23.7
thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.169E-14 thresh= 1.010E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.170E-14
iter # 6 total cpu time : 176.9 secs av.it.: 24.7 iter # 6 total cpu time : 237.6 secs av.it.: 24.6
thresh= 2.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-15 thresh= 2.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.487E-15
End of self-consistent calculation End of self-consistent calculation
@ -992,19 +962,19 @@ N of occupied +U levels = 8.595073
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 179.7 secs av.it.: 6.5 iter # 1 total cpu time : 241.8 secs av.it.: 6.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.345E-08 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.345E-08
iter # 2 total cpu time : 182.4 secs av.it.: 20.1 iter # 2 total cpu time : 245.8 secs av.it.: 20.0
thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.138E-09 thresh= 2.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.138E-09
iter # 3 total cpu time : 185.2 secs av.it.: 20.5 iter # 3 total cpu time : 249.9 secs av.it.: 20.4
thresh= 5.601E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.938E-12 thresh= 5.601E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.938E-12
iter # 4 total cpu time : 188.1 secs av.it.: 21.9 iter # 4 total cpu time : 254.2 secs av.it.: 21.8
thresh= 2.990E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.407E-13 thresh= 2.990E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.407E-13
iter # 5 total cpu time : 191.0 secs av.it.: 21.6 iter # 5 total cpu time : 258.4 secs av.it.: 21.6
thresh= 6.639E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.840E-15 thresh= 6.639E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.840E-15
End of self-consistent calculation End of self-consistent calculation
@ -1016,23 +986,23 @@ N of occupied +U levels = 8.595073
Self-consistent Calculation Self-consistent Calculation
iter # 1 total cpu time : 195.0 secs av.it.: 13.9 iter # 1 total cpu time : 264.0 secs av.it.: 13.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.118E-06 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.118E-06
iter # 2 total cpu time : 198.9 secs av.it.: 21.9 iter # 2 total cpu time : 268.3 secs av.it.: 21.8
thresh= 2.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.755E-08 thresh= 2.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.755E-08
iter # 3 total cpu time : 202.0 secs av.it.: 22.6 iter # 3 total cpu time : 272.7 secs av.it.: 22.5
thresh= 1.660E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-10 thresh= 1.660E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.654E-10
iter # 4 total cpu time : 205.1 secs av.it.: 22.6 iter # 4 total cpu time : 277.1 secs av.it.: 22.6
thresh= 1.286E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.624E-12 thresh= 1.286E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.624E-12
iter # 5 total cpu time : 208.1 secs av.it.: 22.8 iter # 5 total cpu time : 281.6 secs av.it.: 22.8
thresh= 2.574E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.004E-14 thresh= 2.574E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.005E-14
iter # 6 total cpu time : 211.2 secs av.it.: 23.6 iter # 6 total cpu time : 286.1 secs av.it.: 23.4
thresh= 2.001E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.128E-16 thresh= 2.001E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.130E-16
End of self-consistent calculation End of self-consistent calculation
@ -1048,172 +1018,172 @@ N of occupied +U levels = 8.595073
q = ( 0.000000000 0.000000000 0.250000000 ) q = ( 0.000000000 0.000000000 0.250000000 )
************************************************************************** **************************************************************************
freq ( 1) = 0.590871 [THz] = 19.709325 [cm-1] freq ( 1) = 0.578929 [THz] = 19.310990 [cm-1]
freq ( 2) = 0.590871 [THz] = 19.709325 [cm-1] freq ( 2) = 0.578929 [THz] = 19.310990 [cm-1]
freq ( 3) = 5.147881 [THz] = 171.714839 [cm-1] freq ( 3) = 5.148727 [THz] = 171.743042 [cm-1]
freq ( 4) = 6.803964 [THz] = 226.955817 [cm-1] freq ( 4) = 6.804171 [THz] = 226.962705 [cm-1]
freq ( 5) = 6.803964 [THz] = 226.955817 [cm-1] freq ( 5) = 6.804171 [THz] = 226.962705 [cm-1]
freq ( 6) = 14.184502 [THz] = 473.144073 [cm-1] freq ( 6) = 14.170527 [THz] = 472.677900 [cm-1]
freq ( 7) = 14.184502 [THz] = 473.144073 [cm-1] freq ( 7) = 14.170527 [THz] = 472.677900 [cm-1]
freq ( 8) = 14.757726 [THz] = 492.264762 [cm-1] freq ( 8) = 14.746859 [THz] = 491.902252 [cm-1]
freq ( 9) = 15.878460 [THz] = 529.648405 [cm-1] freq ( 9) = 15.879150 [THz] = 529.671418 [cm-1]
freq ( 10) = 15.878460 [THz] = 529.648405 [cm-1] freq ( 10) = 15.879150 [THz] = 529.671418 [cm-1]
freq ( 11) = 18.060668 [THz] = 602.439043 [cm-1] freq ( 11) = 18.062467 [THz] = 602.499037 [cm-1]
freq ( 12) = 19.615841 [THz] = 654.314026 [cm-1] freq ( 12) = 19.614181 [THz] = 654.258645 [cm-1]
************************************************************************** **************************************************************************
Mode symmetry, C_3v (3m) point group: Mode symmetry, C_3v (3m) point group:
freq ( 1 - 2) = 19.7 [cm-1] --> E L_3 freq ( 1 - 2) = 19.3 [cm-1] --> E L_3
freq ( 3 - 3) = 171.7 [cm-1] --> A_1 L_1 freq ( 3 - 3) = 171.7 [cm-1] --> A_1 L_1
freq ( 4 - 5) = 227.0 [cm-1] --> E L_3 freq ( 4 - 5) = 227.0 [cm-1] --> E L_3
freq ( 6 - 7) = 473.1 [cm-1] --> E L_3 freq ( 6 - 7) = 472.7 [cm-1] --> E L_3
freq ( 8 - 8) = 492.3 [cm-1] --> A_1 L_1 freq ( 8 - 8) = 491.9 [cm-1] --> A_1 L_1
freq ( 9 - 10) = 529.6 [cm-1] --> E L_3 freq ( 9 - 10) = 529.7 [cm-1] --> E L_3
freq ( 11 - 11) = 602.4 [cm-1] --> A_1 L_1 freq ( 11 - 11) = 602.5 [cm-1] --> A_1 L_1
freq ( 12 - 12) = 654.3 [cm-1] --> A_1 L_1 freq ( 12 - 12) = 654.3 [cm-1] --> A_1 L_1
init_run : 0.23s CPU 0.23s WALL ( 1 calls) init_run : 0.29s CPU 0.30s WALL ( 1 calls)
electrons : 1.92s CPU 1.93s WALL ( 1 calls) electrons : 2.56s CPU 2.62s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.19s CPU 0.19s WALL ( 1 calls) hinit0 : 0.24s CPU 0.25s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 1.92s CPU 1.93s WALL ( 1 calls) c_bands : 2.56s CPU 2.62s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 2 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 2 calls)
newd : 0.01s CPU 0.02s WALL ( 2 calls) newd : 0.02s CPU 0.03s WALL ( 2 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.24s CPU 0.21s WALL ( 3280 calls) init_us_2 : 0.22s CPU 0.20s WALL ( 3080 calls)
cegterg : 1.76s CPU 1.77s WALL ( 40 calls) cegterg : 2.33s CPU 2.39s WALL ( 40 calls)
Called by sum_band: Called by sum_band:
Called by *egterg: Called by *egterg:
h_psi : 137.13s CPU 139.97s WALL ( 75271 calls) h_psi : 181.87s CPU 186.16s WALL ( 70007 calls)
s_psi : 3.78s CPU 4.01s WALL ( 293979 calls) s_psi : 3.36s CPU 4.03s WALL ( 283251 calls)
g_psi : 0.00s CPU 0.01s WALL ( 563 calls) g_psi : 0.00s CPU 0.01s WALL ( 563 calls)
cdiaghg : 0.39s CPU 0.39s WALL ( 603 calls) cdiaghg : 0.38s CPU 0.38s WALL ( 603 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 135.78s CPU 138.54s WALL ( 75271 calls) h_psi:pot : 179.26s CPU 183.58s WALL ( 70007 calls)
h_psi:calbec : 2.41s CPU 2.30s WALL ( 75271 calls) h_psi:calbec : 2.51s CPU 3.26s WALL ( 70007 calls)
vloc_psi : 131.98s CPU 134.55s WALL ( 75271 calls) vloc_psi : 175.12s CPU 178.62s WALL ( 70007 calls)
add_vuspsi : 1.27s CPU 1.52s WALL ( 75271 calls) add_vuspsi : 1.52s CPU 1.53s WALL ( 70007 calls)
vhpsi : 1.15s CPU 1.21s WALL ( 75271 calls) vhpsi : 2.46s CPU 2.36s WALL ( 70007 calls)
General routines General routines
calbec : 6.52s CPU 6.32s WALL ( 373430 calls) calbec : 11.57s CPU 12.04s WALL ( 357238 calls)
fft : 1.06s CPU 1.10s WALL ( 2476 calls) fft : 4.55s CPU 4.67s WALL ( 2316 calls)
ffts : 0.07s CPU 0.08s WALL ( 632 calls) ffts : 0.09s CPU 0.10s WALL ( 612 calls)
fftw : 134.21s CPU 134.79s WALL ( 1808488 calls) fftw : 186.33s CPU 184.56s WALL ( 1680860 calls)
interpolate : 0.15s CPU 0.18s WALL ( 284 calls) interpolate : 0.16s CPU 0.20s WALL ( 264 calls)
davcio : 0.48s CPU 0.73s WALL ( 104876 calls) davcio : 0.39s CPU 0.70s WALL ( 97282 calls)
Parallel routines Parallel routines
fft_scatt_xy : 15.46s CPU 17.35s WALL ( 1811596 calls) fft_scatt_xy : 14.39s CPU 17.48s WALL ( 1683788 calls)
fft_scatt_yz : 31.64s CPU 31.52s WALL ( 1811596 calls) fft_scatt_yz : 95.83s CPU 85.45s WALL ( 1683788 calls)
Hubbard U routines Hubbard U routines
vhpsi : 1.15s CPU 1.21s WALL ( 75271 calls) vhpsi : 2.46s CPU 2.36s WALL ( 70007 calls)
PHONON : 3m27.91s CPU 3m32.65s WALL PHONON : 4m41.41s CPU 4m47.89s WALL
INITIALIZATION: INITIALIZATION:
phq_setup : 0.03s CPU 0.03s WALL ( 1 calls) phq_setup : 0.04s CPU 0.04s WALL ( 1 calls)
phq_init : 20.70s CPU 21.15s WALL ( 1 calls) phq_init : 30.90s CPU 31.39s WALL ( 1 calls)
phq_init : 20.70s CPU 21.15s WALL ( 1 calls) phq_init : 30.90s CPU 31.39s WALL ( 1 calls)
set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls) set_drhoc : 0.20s CPU 0.20s WALL ( 3 calls)
init_vloc : 0.05s CPU 0.05s WALL ( 2 calls) init_vloc : 0.06s CPU 0.06s WALL ( 2 calls)
init_us_1 : 0.23s CPU 0.23s WALL ( 2 calls) init_us_1 : 0.34s CPU 0.34s WALL ( 2 calls)
newd : 0.01s CPU 0.02s WALL ( 2 calls) newd : 0.02s CPU 0.03s WALL ( 2 calls)
dvanqq : 0.11s CPU 0.11s WALL ( 1 calls) dvanqq : 0.15s CPU 0.15s WALL ( 1 calls)
drho : 0.61s CPU 0.61s WALL ( 1 calls) drho : 0.84s CPU 0.87s WALL ( 1 calls)
DYNAMICAL MATRIX: DYNAMICAL MATRIX:
dynmat0 : 19.06s CPU 19.49s WALL ( 1 calls) dynmat0 : 28.58s CPU 29.04s WALL ( 1 calls)
phqscf : 184.08s CPU 188.32s WALL ( 1 calls) phqscf : 245.89s CPU 251.76s WALL ( 1 calls)
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 184.08s CPU 188.32s WALL ( 1 calls) phqscf : 245.89s CPU 251.76s WALL ( 1 calls)
solve_linter : 174.43s CPU 178.28s WALL ( 8 calls) solve_linter : 232.07s CPU 237.87s WALL ( 8 calls)
drhodv : 0.08s CPU 0.08s WALL ( 8 calls) drhodv : 0.11s CPU 0.11s WALL ( 8 calls)
dynmat0 : 19.06s CPU 19.49s WALL ( 1 calls) dynmat0 : 28.58s CPU 29.04s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls) dynmatcc : 0.17s CPU 0.17s WALL ( 1 calls)
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 184.08s CPU 188.32s WALL ( 1 calls) phqscf : 245.89s CPU 251.76s WALL ( 1 calls)
solve_linter : 174.43s CPU 178.28s WALL ( 8 calls) solve_linter : 232.07s CPU 237.87s WALL ( 8 calls)
solve_linter : 174.43s CPU 178.28s WALL ( 8 calls) solve_linter : 232.07s CPU 237.87s WALL ( 8 calls)
dvqpsi_us : 0.85s CPU 0.88s WALL ( 240 calls) dvqpsi_us : 1.16s CPU 1.18s WALL ( 240 calls)
ortho : 0.23s CPU 0.27s WALL ( 2700 calls) ortho : 0.38s CPU 0.42s WALL ( 2500 calls)
cgsolve : 145.21s CPU 148.21s WALL ( 2700 calls) cgsolve : 192.81s CPU 197.44s WALL ( 2500 calls)
incdrhoscf : 7.51s CPU 7.67s WALL ( 2700 calls) incdrhoscf : 9.90s CPU 10.17s WALL ( 2500 calls)
addusddens : 1.49s CPU 1.49s WALL ( 120 calls) addusddens : 1.98s CPU 2.00s WALL ( 110 calls)
vpsifft : 6.62s CPU 6.87s WALL ( 2460 calls) vpsifft : 8.81s CPU 9.05s WALL ( 2260 calls)
dv_of_drho : 1.00s CPU 1.01s WALL ( 135 calls) dv_of_drho : 1.16s CPU 1.17s WALL ( 125 calls)
mix_pot : 0.29s CPU 0.41s WALL ( 112 calls) mix_pot : 0.28s CPU 0.40s WALL ( 102 calls)
psymdvscf : 5.62s CPU 5.62s WALL ( 112 calls) psymdvscf : 5.33s CPU 5.34s WALL ( 102 calls)
newdq : 1.53s CPU 1.59s WALL ( 112 calls) newdq : 2.08s CPU 2.14s WALL ( 102 calls)
adddvscf : 0.23s CPU 0.19s WALL ( 2460 calls) adddvscf : 0.21s CPU 0.20s WALL ( 2260 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls) drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
dvqpsi_us : 0.85s CPU 0.88s WALL ( 240 calls) dvqpsi_us : 1.16s CPU 1.18s WALL ( 240 calls)
dvqpsi_us_on : 0.19s CPU 0.19s WALL ( 240 calls) dvqpsi_us_on : 0.21s CPU 0.21s WALL ( 240 calls)
cgsolve : 145.21s CPU 148.21s WALL ( 2700 calls) cgsolve : 192.81s CPU 197.44s WALL ( 2500 calls)
ch_psi : 143.41s CPU 146.55s WALL ( 74628 calls) ch_psi : 189.62s CPU 194.46s WALL ( 69364 calls)
ch_psi : 143.41s CPU 146.55s WALL ( 74628 calls) ch_psi : 189.62s CPU 194.46s WALL ( 69364 calls)
h_psi : 137.13s CPU 139.97s WALL ( 75271 calls) h_psi : 181.87s CPU 186.16s WALL ( 70007 calls)
last : 5.41s CPU 5.64s WALL ( 74628 calls) last : 7.97s CPU 8.01s WALL ( 69364 calls)
h_psi : 137.13s CPU 139.97s WALL ( 75271 calls) h_psi : 181.87s CPU 186.16s WALL ( 70007 calls)
add_vuspsi : 1.27s CPU 1.52s WALL ( 75271 calls) add_vuspsi : 1.52s CPU 1.53s WALL ( 70007 calls)
incdrhoscf : 7.51s CPU 7.67s WALL ( 2700 calls) incdrhoscf : 9.90s CPU 10.17s WALL ( 2500 calls)
addusdbec : 0.15s CPU 0.13s WALL ( 2940 calls) addusdbec : 0.29s CPU 0.26s WALL ( 2740 calls)
drhodvus : 0.01s CPU 0.01s WALL ( 8 calls) drhodvus : 0.01s CPU 0.01s WALL ( 8 calls)
dnsq_bare : 0.10s CPU 0.10s WALL ( 1 calls) dnsq_bare : 0.15s CPU 0.15s WALL ( 1 calls)
dwfc : 0.31s CPU 0.41s WALL ( 277900 calls) dwfc : 0.32s CPU 0.43s WALL ( 277900 calls)
swfc : 4.31s CPU 4.71s WALL ( 141300 calls) swfc : 6.58s CPU 7.08s WALL ( 141300 calls)
delta_sphi : 2.78s CPU 2.73s WALL ( 25200 calls) delta_sphi : 4.51s CPU 4.43s WALL ( 25200 calls)
dnsq_orth : 0.70s CPU 0.70s WALL ( 1 calls) dnsq_orth : 1.01s CPU 1.02s WALL ( 1 calls)
d2nsq_bare_k : 18.59s CPU 18.98s WALL ( 23400 calls) d2nsq_bare_k : 27.92s CPU 28.34s WALL ( 23400 calls)
dnsq_scf : 0.09s CPU 0.12s WALL ( 104 calls) dnsq_scf : 0.11s CPU 0.13s WALL ( 94 calls)
adddvhubscf : 0.24s CPU 0.24s WALL ( 2460 calls) adddvhubscf : 0.38s CPU 0.38s WALL ( 2260 calls)
dynmat_hub_b : 18.88s CPU 19.31s WALL ( 1 calls) dynmat_hub_b : 28.37s CPU 28.82s WALL ( 1 calls)
dvqhub_barep : 2.48s CPU 2.50s WALL ( 160 calls) dvqhub_barep : 3.67s CPU 3.71s WALL ( 160 calls)
dvqhub_barep : 2.48s CPU 2.50s WALL ( 160 calls) dvqhub_barep : 3.67s CPU 3.71s WALL ( 160 calls)
dynmat_hub_s : 9.56s CPU 9.58s WALL ( 8 calls) dynmat_hub_s : 13.68s CPU 13.76s WALL ( 8 calls)
doubleprojqq : 20.39s CPU 20.11s WALL ( 351120 calls) doubleprojqq : 30.35s CPU 30.19s WALL ( 351120 calls)
doubleprojqq : 20.39s CPU 20.11s WALL ( 351120 calls) doubleprojqq : 30.35s CPU 30.19s WALL ( 351120 calls)
General routines General routines
calbec : 6.52s CPU 6.32s WALL ( 373430 calls) calbec : 11.57s CPU 12.04s WALL ( 357238 calls)
fft : 1.06s CPU 1.10s WALL ( 2476 calls) fft : 4.55s CPU 4.67s WALL ( 2316 calls)
ffts : 0.07s CPU 0.08s WALL ( 632 calls) ffts : 0.09s CPU 0.10s WALL ( 612 calls)
fftw : 134.21s CPU 134.79s WALL ( 1808488 calls) fftw : 186.33s CPU 184.56s WALL ( 1680860 calls)
davcio : 0.48s CPU 0.73s WALL ( 104876 calls) davcio : 0.39s CPU 0.70s WALL ( 97282 calls)
write_rec : 0.13s CPU 0.53s WALL ( 120 calls) write_rec : 0.14s CPU 0.17s WALL ( 110 calls)
PHONON : 3m27.91s CPU 3m32.65s WALL PHONON : 4m41.41s CPU 4m47.89s WALL
This run was terminated on: 13:27:12 8Nov2018 This run was terminated on: 14:58:51 23Nov2018
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.

176
PHonon/examples/example18/reference/LiCoO2.scf.out
View File

@ -1,5 +1,5 @@
Program PWSCF v.6.3 starts on 8Nov2018 at 13:21:35 Program PWSCF v.6.3 starts on 23Nov2018 at 14:51: 1
This program is part of the open-source Quantum ESPRESSO suite This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite for quantum simulation of materials; please cite
@ -183,7 +183,7 @@ N of occupied +U levels = 7.000000
Atomic wfc used for LDA+U Projector are NOT orthogonalized Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfcs are 20 randomized atomic wfcs Starting wfcs are 20 randomized atomic wfcs
total cpu time spent up to now is 1.1 secs total cpu time spent up to now is 1.8 secs
Self-consistent Calculation Self-consistent Calculation
@ -199,10 +199,10 @@ atom 1 Tr[ns(na)] = 8.08165
0.377 0.377 1.095 1.095 1.096 0.377 0.377 1.095 1.095 1.096
eigenvectors: eigenvectors:
0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 1.000
0.445 0.194 0.019 0.343 0.000 0.446 0.193 0.019 0.343 0.000
0.194 0.445 0.343 0.019 0.000 0.193 0.446 0.343 0.019 0.000
0.110 0.252 0.606 0.033 0.000 0.109 0.252 0.605 0.033 0.000
0.252 0.110 0.033 0.606 0.000 0.252 0.109 0.033 0.605 0.000
occupations: occupations:
1.096 0.000 0.000 0.000 0.000 1.096 0.000 0.000 0.000 0.000
0.000 0.637 0.000 -0.000 -0.345 0.000 0.637 0.000 -0.000 -0.345
@ -212,7 +212,7 @@ atom 1 Tr[ns(na)] = 8.08165
N of occupied +U levels = 8.081645 N of occupied +U levels = 8.081645
--- exit write_ns --- --- exit write_ns ---
total cpu time spent up to now is 1.3 secs total cpu time spent up to now is 2.0 secs
total energy = -372.53959318 Ry total energy = -372.53959318 Ry
Harris-Foulkes estimate = -372.88683658 Ry Harris-Foulkes estimate = -372.88683658 Ry
@ -222,7 +222,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.14E-03, avg # of iterations = 4.2 ethr = 2.14E-03, avg # of iterations = 4.2
total cpu time spent up to now is 1.5 secs total cpu time spent up to now is 2.3 secs
total energy = -371.86867873 Ry total energy = -371.86867873 Ry
Harris-Foulkes estimate = -373.73536044 Ry Harris-Foulkes estimate = -373.73536044 Ry
@ -232,7 +232,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.14E-03, avg # of iterations = 4.1 ethr = 2.14E-03, avg # of iterations = 4.1
total cpu time spent up to now is 1.7 secs total cpu time spent up to now is 2.6 secs
total energy = -372.86956833 Ry total energy = -372.86956833 Ry
Harris-Foulkes estimate = -372.93759612 Ry Harris-Foulkes estimate = -372.93759612 Ry
@ -242,7 +242,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 7.79E-04, avg # of iterations = 2.0 ethr = 7.79E-04, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs total cpu time spent up to now is 2.8 secs
total energy = -372.87487675 Ry total energy = -372.87487675 Ry
Harris-Foulkes estimate = -372.89015998 Ry Harris-Foulkes estimate = -372.89015998 Ry
@ -252,7 +252,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.81E-04, avg # of iterations = 4.0 ethr = 1.81E-04, avg # of iterations = 4.0
total cpu time spent up to now is 2.1 secs total cpu time spent up to now is 3.1 secs
total energy = -372.89241882 Ry total energy = -372.89241882 Ry
Harris-Foulkes estimate = -372.89457072 Ry Harris-Foulkes estimate = -372.89457072 Ry
@ -262,7 +262,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 6.26E-05, avg # of iterations = 1.0 ethr = 6.26E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs total cpu time spent up to now is 3.2 secs
total energy = -372.89032044 Ry total energy = -372.89032044 Ry
Harris-Foulkes estimate = -372.89273777 Ry Harris-Foulkes estimate = -372.89273777 Ry
@ -272,7 +272,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.53E-05, avg # of iterations = 3.0 ethr = 3.53E-05, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs total cpu time spent up to now is 3.5 secs
total energy = -372.89220357 Ry total energy = -372.89220357 Ry
Harris-Foulkes estimate = -372.89233988 Ry Harris-Foulkes estimate = -372.89233988 Ry
@ -282,7 +282,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.68E-06, avg # of iterations = 3.0 ethr = 1.68E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.6 secs total cpu time spent up to now is 3.7 secs
total energy = -372.89227984 Ry total energy = -372.89227984 Ry
Harris-Foulkes estimate = -372.89228348 Ry Harris-Foulkes estimate = -372.89228348 Ry
@ -292,7 +292,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.12E-08, avg # of iterations = 4.1 ethr = 2.12E-08, avg # of iterations = 4.1
total cpu time spent up to now is 2.8 secs total cpu time spent up to now is 4.0 secs
total energy = -372.89228559 Ry total energy = -372.89228559 Ry
Harris-Foulkes estimate = -372.89229009 Ry Harris-Foulkes estimate = -372.89229009 Ry
@ -302,7 +302,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.12E-08, avg # of iterations = 3.0 ethr = 2.12E-08, avg # of iterations = 3.0
total cpu time spent up to now is 3.0 secs total cpu time spent up to now is 4.3 secs
total energy = -372.89228709 Ry total energy = -372.89228709 Ry
Harris-Foulkes estimate = -372.89228727 Ry Harris-Foulkes estimate = -372.89228727 Ry
@ -312,7 +312,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 2.90E-09, avg # of iterations = 3.1 ethr = 2.90E-09, avg # of iterations = 3.1
total cpu time spent up to now is 3.1 secs total cpu time spent up to now is 4.5 secs
total energy = -372.89228718 Ry total energy = -372.89228718 Ry
Harris-Foulkes estimate = -372.89228718 Ry Harris-Foulkes estimate = -372.89228718 Ry
@ -322,7 +322,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.05E-10, avg # of iterations = 3.9 ethr = 1.05E-10, avg # of iterations = 3.9
total cpu time spent up to now is 3.3 secs total cpu time spent up to now is 4.8 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
@ -332,7 +332,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 9.20E-12, avg # of iterations = 3.6 ethr = 9.20E-12, avg # of iterations = 3.6
total cpu time spent up to now is 3.5 secs total cpu time spent up to now is 5.0 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
@ -342,7 +342,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.14E-12, avg # of iterations = 3.3 ethr = 3.14E-12, avg # of iterations = 3.3
total cpu time spent up to now is 3.6 secs total cpu time spent up to now is 5.2 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
@ -352,7 +352,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 3.30E-13, avg # of iterations = 3.3 ethr = 3.30E-13, avg # of iterations = 3.3
total cpu time spent up to now is 3.8 secs total cpu time spent up to now is 5.5 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
@ -362,7 +362,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.2 ethr = 1.00E-13, avg # of iterations = 1.2
total cpu time spent up to now is 4.0 secs total cpu time spent up to now is 5.6 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
@ -372,7 +372,7 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.7 ethr = 1.00E-13, avg # of iterations = 2.7
total cpu time spent up to now is 4.1 secs total cpu time spent up to now is 5.8 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
@ -382,27 +382,27 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4.3 secs total cpu time spent up to now is 6.0 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 6.4E-13 Ry estimated scf accuracy < 6.5E-13 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70 iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4.4 secs total cpu time spent up to now is 6.2 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 1.2E-13 Ry estimated scf accuracy < 1.3E-13 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70 iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4.5 secs total cpu time spent up to now is 6.4 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
@ -412,37 +412,37 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4.7 secs total cpu time spent up to now is 6.6 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 3.8E-13 Ry estimated scf accuracy < 3.7E-13 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70 iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4.8 secs total cpu time spent up to now is 6.8 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 4.5E-13 Ry estimated scf accuracy < 4.4E-13 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70 iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4.9 secs total cpu time spent up to now is 7.0 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 8.6E-13 Ry estimated scf accuracy < 8.7E-13 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70 iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.1 secs total cpu time spent up to now is 7.2 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
@ -452,77 +452,77 @@ N of occupied +U levels = 8.081645
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.2 secs total cpu time spent up to now is 7.3 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 9.9E-13 Ry estimated scf accuracy < 1.0E-12 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70 iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.3 secs total cpu time spent up to now is 7.5 secs
total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 1.1E-12 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.5 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 1.2E-12 Ry estimated scf accuracy < 1.2E-12 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 7.7 secs
total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 1.3E-12 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70 iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.6 secs total cpu time spent up to now is 7.9 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 1.1E-12 Ry estimated scf accuracy < 1.2E-12 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70 iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.7 secs total cpu time spent up to now is 8.1 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 1.1E-12 Ry estimated scf accuracy < 1.2E-12 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70 iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 5.9 secs total cpu time spent up to now is 8.3 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 1.3E-13 Ry estimated scf accuracy < 3.1E-13 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70 iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.0 secs total cpu time spent up to now is 8.5 secs
total energy = -372.89228719 Ry total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 1.8E-13 Ry estimated scf accuracy < 2.7E-13 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70 iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0 ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 6.1 secs total cpu time spent up to now is 8.7 secs
End of self-consistent calculation End of self-consistent calculation
--- enter write_ns --- --- enter write_ns ---
@ -600,7 +600,7 @@ N of occupied +U levels = 8.595073
k = 1.3206-0.7625-0.2646 ( 927 PWs) bands (ev): k = 1.3206-0.7625-0.2646 ( 927 PWs) bands (ev):
-84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609 -84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
4.6462 5.6904 5.8995 7.0146 8.0242 8.6815 9.3711 9.9317 4.6462 5.6904 5.8995 7.0146 8.0242 8.6814 9.3711 9.9317
k = 0.8804-1.0166-0.1764 ( 916 PWs) bands (ev): k = 0.8804-1.0166-0.1764 ( 916 PWs) bands (ev):
@ -616,13 +616,13 @@ N of occupied +U levels = 8.595073
! total energy = -372.89228719 Ry ! total energy = -372.89228719 Ry
Harris-Foulkes estimate = -372.89228719 Ry Harris-Foulkes estimate = -372.89228719 Ry
estimated scf accuracy < 2.8E-15 Ry estimated scf accuracy < 1.6E-14 Ry
The total energy is the sum of the following terms: The total energy is the sum of the following terms:
one-electron contribution = -252.59222999 Ry one-electron contribution = -252.59223209 Ry
hartree contribution = 142.09604224 Ry hartree contribution = 142.09604449 Ry
xc contribution = -51.36855995 Ry xc contribution = -51.36856010 Ry
ewald contribution = -211.06189316 Ry ewald contribution = -211.06189316 Ry
Hubbard energy = 0.03435368 Ry Hubbard energy = 0.03435368 Ry
@ -630,62 +630,62 @@ N of occupied +U levels = 8.595073
Writing output data file LiCoO2.save/ Writing output data file LiCoO2.save/
init_run : 0.32s CPU 0.32s WALL ( 1 calls) init_run : 0.40s CPU 0.41s WALL ( 1 calls)
electrons : 4.92s CPU 5.00s WALL ( 1 calls) electrons : 6.77s CPU 6.90s WALL ( 1 calls)
Called by init_run: Called by init_run:
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls) wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls)
hinit0 : 0.20s CPU 0.20s WALL ( 1 calls) hinit0 : 0.25s CPU 0.25s WALL ( 1 calls)
Called by electrons: Called by electrons:
c_bands : 3.25s CPU 3.31s WALL ( 32 calls) c_bands : 4.49s CPU 4.60s WALL ( 32 calls)
sum_band : 1.01s CPU 1.02s WALL ( 32 calls) sum_band : 1.40s CPU 1.41s WALL ( 32 calls)
v_of_rho : 0.31s CPU 0.32s WALL ( 33 calls) v_of_rho : 0.42s CPU 0.43s WALL ( 33 calls)
newd : 0.30s CPU 0.31s WALL ( 33 calls) newd : 0.38s CPU 0.39s WALL ( 33 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 32 calls) mix_rho : 0.05s CPU 0.05s WALL ( 32 calls)
Called by c_bands: Called by c_bands:
init_us_2 : 0.06s CPU 0.05s WALL ( 858 calls) init_us_2 : 0.06s CPU 0.05s WALL ( 858 calls)
cegterg : 3.12s CPU 3.17s WALL ( 416 calls) cegterg : 4.34s CPU 4.46s WALL ( 416 calls)
Called by sum_band: Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 416 calls) sum_band:bec : 0.00s CPU 0.00s WALL ( 416 calls)
addusdens : 0.41s CPU 0.41s WALL ( 32 calls) addusdens : 0.41s CPU 0.41s WALL ( 32 calls)
Called by *egterg: Called by *egterg:
h_psi : 2.56s CPU 2.60s WALL ( 1292 calls) h_psi : 3.74s CPU 3.84s WALL ( 1292 calls)
s_psi : 0.03s CPU 0.03s WALL ( 1305 calls) s_psi : 0.02s CPU 0.03s WALL ( 1305 calls)
g_psi : 0.01s CPU 0.01s WALL ( 863 calls) g_psi : 0.01s CPU 0.01s WALL ( 863 calls)
cdiaghg : 0.46s CPU 0.46s WALL ( 1279 calls) cdiaghg : 0.46s CPU 0.46s WALL ( 1279 calls)
Called by h_psi: Called by h_psi:
h_psi:pot : 2.53s CPU 2.58s WALL ( 1292 calls) h_psi:pot : 3.68s CPU 3.79s WALL ( 1292 calls)
h_psi:calbec : 0.05s CPU 0.04s WALL ( 1292 calls) h_psi:calbec : 0.07s CPU 0.07s WALL ( 1292 calls)
vloc_psi : 2.46s CPU 2.50s WALL ( 1292 calls) vloc_psi : 3.60s CPU 3.69s WALL ( 1292 calls)
add_vuspsi : 0.02s CPU 0.03s WALL ( 1292 calls) add_vuspsi : 0.02s CPU 0.03s WALL ( 1292 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 1292 calls) vhpsi : 0.06s CPU 0.05s WALL ( 1292 calls)
General routines General routines
calbec : 0.08s CPU 0.07s WALL ( 3429 calls) calbec : 0.17s CPU 0.15s WALL ( 3429 calls)
fft : 0.17s CPU 0.18s WALL ( 427 calls) fft : 0.29s CPU 0.30s WALL ( 427 calls)
ffts : 0.01s CPU 0.01s WALL ( 65 calls) ffts : 0.01s CPU 0.01s WALL ( 65 calls)
fftw : 2.77s CPU 2.73s WALL ( 38410 calls) fftw : 4.21s CPU 4.14s WALL ( 38416 calls)
interpolate : 0.02s CPU 0.02s WALL ( 33 calls) interpolate : 0.03s CPU 0.03s WALL ( 33 calls)
davcio : 0.00s CPU 0.00s WALL ( 13 calls) davcio : 0.00s CPU 0.00s WALL ( 13 calls)
Parallel routines Parallel routines
fft_scatt_xy : 0.35s CPU 0.38s WALL ( 38902 calls) fft_scatt_xy : 0.32s CPU 0.38s WALL ( 38908 calls)
fft_scatt_yz : 0.68s CPU 0.64s WALL ( 38902 calls) fft_scatt_yz : 2.42s CPU 2.18s WALL ( 38908 calls)
Hubbard U routines Hubbard U routines
new_ns : 0.01s CPU 0.01s WALL ( 32 calls) new_ns : 0.01s CPU 0.01s WALL ( 32 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 1292 calls) vhpsi : 0.06s CPU 0.05s WALL ( 1292 calls)
PWSCF : 6.05s CPU 6.15s WALL PWSCF : 8.55s CPU 8.71s WALL
This run was terminated on: 13:21:41 8Nov2018 This run was terminated on: 14:51:10 23Nov2018
=------------------------------------------------------------------------------= =------------------------------------------------------------------------------=
JOB DONE. JOB DONE.