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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4089 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2007-07-31 10:35:04 +00:00
parent a2f0cc055a
commit fc987edb17
12 changed files with 1095 additions and 1044 deletions
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examples/example14/reference/si.anh_G
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@ -13,185 +13,185 @@ Derivative of the force constants
modo: 1
1 1
-0.194289029309E-15 0.000000000000E+00 -0.124900090270E-15
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.383186572412E+00 0.000000000000E+00
-0.971445146547E-16 0.000000000000E+00 0.383186572412E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 0.383232626592E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.383232626592E+00
0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00
1 2
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.385633147861E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.385633147861E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.124900090270E-15 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.124900090270E-15 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.385623425605E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.385623425605E+00
0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00
2 1
-0.416333634234E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 -0.385633147861E+00 0.000000000000E+00
-0.111022302463E-15 0.000000000000E+00 -0.385633147861E+00
-0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.385623425605E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 -0.385623425605E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
2 2
0.277555756156E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.385633147861E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.385633147861E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.385623425605E+00 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.385623425605E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
modo: 2
1 1
-0.555111512313E-16 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 0.383186572412E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.152655665886E-15 0.000000000000E+00
0.383186572412E+00 0.000000000000E+00 -0.693889390391E-16
0.138777878078E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.383232626592E+00 0.000000000000E+00
0.971445146547E-16 0.000000000000E+00 0.111022302463E-15
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
0.383232626592E+00 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
1 2
-0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.385633147861E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.385633147861E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.385623425605E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.111022302463E-15
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
-0.385623425605E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
2 1
0.138777878078E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 -0.385633147861E+00 0.000000000000E+00
-0.320988324065E-33 0.000000000000E+00 0.138777878078E-15
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.385633147861E+00 0.000000000000E+00 -0.320988324065E-33
-0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.385623425605E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.385623425605E+00 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
2 2
0.555111512313E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.385633147861E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 0.971445146547E-16 0.000000000000E+00
0.385633147861E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.385623425605E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
0.385623425605E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
modo: 3
1 1
-0.832667268469E-16 0.000000000000E+00 0.383186572412E+00
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.383186572412E+00 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.152655665886E-15 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
1 2
0.277555756156E-16 0.000000000000E+00 -0.385633147861E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.385633147861E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 1
-0.693889390391E-16 0.000000000000E+00 -0.385633147861E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.385633147861E+00 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.320988324065E-33 0.000000000000E+00 -0.111022302463E-15
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
2 2
-0.277555756156E-16 0.000000000000E+00 0.385633147861E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.385633147861E+00 0.000000000000E+00 0.971445146547E-16
-0.416333634234E-16 0.000000000000E+00 0.383232626592E+00
0.000000000000E+00 0.971445146547E-16 0.000000000000E+00
0.383232626592E+00 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 -0.693889390391E-16
-0.111022302463E-15 0.000000000000E+00 -0.138777878078E-15
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
1 2
-0.138777878078E-16 0.000000000000E+00 -0.385623425605E+00
0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00
-0.385623425605E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00
2 1
0.693889390391E-16 0.000000000000E+00 -0.385623425605E+00
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
-0.385623425605E+00 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
0.971445146547E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
2 2
0.138777878078E-16 0.000000000000E+00 0.385623425605E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.385623425605E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
modo: 4
1 1
0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.385633147861E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.385633147861E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 -0.385623425605E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.385623425605E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.971445146547E-16 0.000000000000E+00 -0.111022302463E-15
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.385633147861E+00 0.000000000000E+00
-0.180411241502E-15 0.000000000000E+00 0.385633147861E+00
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.111022302463E-15
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 0.385623425605E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.385623425605E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 1
0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.385633147861E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.385633147861E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.111022302463E-15 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.385623425605E+00 0.000000000000E+00
-0.208166817117E-15 0.000000000000E+00 0.385623425605E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
2 2
-0.555111512313E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.124900090270E-15
0.000000000000E+00 -0.138777878078E-15 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.383186572412E+00 0.000000000000E+00
-0.971445146547E-16 0.000000000000E+00 -0.383186572412E+00
0.000000000000E+00 -0.194289029309E-15 0.000000000000E+00
0.000000000000E+00 -0.383232626592E+00 0.000000000000E+00
-0.138777878078E-15 0.000000000000E+00 -0.383232626592E+00
0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00
modo: 5
1 1
0.555111512313E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.385633147861E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
-0.385633147861E+00 0.000000000000E+00 -0.138777878078E-15
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.385623425605E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.385623425605E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.693889390391E-16 0.000000000000E+00 0.256790659252E-33
0.000000000000E+00 0.385633147861E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
0.385633147861E+00 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.385623425605E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.385623425605E+00 0.000000000000E+00 -0.111022302463E-15
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
2 1
-0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.385633147861E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.385633147861E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.385623425605E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.385623425605E+00 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
2 2
0.152655665886E-15 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 -0.383186572412E+00 0.000000000000E+00
0.180411241502E-15 0.000000000000E+00 -0.152655665886E-15
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
-0.383186572412E+00 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 -0.138777878078E-15 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.383232626592E+00 0.000000000000E+00
-0.124900090270E-15 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.180411241502E-15 0.000000000000E+00
-0.383232626592E+00 0.000000000000E+00 0.235922392733E-15
0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00
modo: 6
1 1
0.277555756156E-16 0.000000000000E+00 -0.385633147861E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.385633147861E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.385623425605E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.385623425605E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.971445146547E-16 0.000000000000E+00 0.385633147861E+00
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
0.385633147861E+00 0.000000000000E+00 0.256790659252E-33
0.000000000000E+00 0.166533453694E-15 0.000000000000E+00
-0.180411241502E-15 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.385623425605E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.385623425605E+00 0.000000000000E+00 -0.138777878078E-15
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.166533453694E-15
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
2 1
0.138777878078E-16 0.000000000000E+00 0.385633147861E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.385633147861E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.385623425605E+00
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.385623425605E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.971445146547E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
2 2
-0.693889390391E-16 0.000000000000E+00 -0.383186572412E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.383186572412E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.166533453694E-15 0.000000000000E+00 -0.383232626592E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
-0.383232626592E+00 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.249800180541E-15 0.000000000000E+00 -0.235922392733E-15
0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00

836
examples/example14/reference/si.anh_X
View File

@ -13,188 +13,188 @@ Derivative of the force constants
modo: 1
1 1
-0.138777878078E-16 0.000000000000E+00 -0.693889390391E-16
-0.277555756156E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.340433394211E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.340433394211E+00
0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.340447547256E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.340447547256E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
1 2
0.277555756156E-16 0.739557098645E-31 0.138777878078E-16
-0.246519032882E-31 -0.253165917476E+00 -0.409000312133E-15
0.416333634234E-16 0.246519032882E-31 0.416333634234E-16
0.000000000000E+00 0.416333634234E-16 -0.616297582204E-31
-0.253423880065E+00 -0.409417062429E-15 0.693889390391E-16
-0.986076131526E-31 -0.416333634234E-16 0.616297582204E-31
0.555111512313E-16 0.385185988877E-32 -0.416333634234E-16
0.154074395551E-32 -0.253166957841E+00 -0.155014937703E-16
0.000000000000E+00 0.462223186653E-32 0.138777878078E-16
0.308148791102E-32 0.000000000000E+00 -0.385185988877E-32
-0.253421976324E+00 -0.155171033500E-16 0.693889390391E-16
-0.462223186653E-32 0.000000000000E+00 -0.231111593326E-32
2 1
0.138777878078E-16 -0.246519032882E-31 0.277555756156E-16
-0.246519032882E-31 -0.253423880065E+00 0.409417062429E-15
0.555111512313E-16 -0.246519032882E-31 -0.832667268469E-16
0.986076131526E-31 0.111022302463E-15 0.862816615085E-31
-0.253165917476E+00 0.409000312133E-15 0.832667268469E-16
0.246519032882E-31 -0.277555756156E-16 -0.616297582204E-31
0.277555756156E-16 -0.231111593326E-32 0.416333634234E-16
0.000000000000E+00 -0.253421976324E+00 0.155171033500E-16
-0.277555756156E-16 -0.308148791102E-32 0.138777878078E-16
0.308148791102E-32 -0.693889390391E-16 0.123259516441E-31
-0.253166957841E+00 0.155014937703E-16 -0.416333634234E-16
0.924446373306E-32 -0.138777878078E-16 -0.154074395551E-32
2 2
0.138777878078E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.342144206344E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.342144206344E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.342133481543E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.342133481543E+00
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
modo: 2
1 1
-0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.340433394211E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.340433394211E+00 0.000000000000E+00 0.138777878078E-16
0.277555756156E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.340447547256E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
0.340447547256E+00 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
1 2
0.000000000000E+00 0.246519032882E-31 -0.138777878078E-16
0.246519032882E-31 -0.416333634234E-16 -0.160237371373E-30
-0.416333634234E-16 0.246519032882E-31 -0.416333634234E-16
0.986076131526E-31 -0.253165917476E+00 -0.409000312133E-15
0.555111512313E-16 -0.197215226305E-30 -0.253423880065E+00
-0.409417062429E-15 -0.138777878078E-16 -0.616297582204E-31
0.000000000000E+00 0.693334779979E-32 0.416333634234E-16
0.154074395551E-32 -0.555111512313E-16 -0.385185988877E-32
-0.555111512313E-16 0.462223186653E-32 0.416333634234E-16
0.000000000000E+00 -0.253166957841E+00 -0.155014937703E-16
-0.555111512313E-16 -0.770371977755E-32 -0.253421976324E+00
-0.155171033500E-16 -0.555111512313E-16 -0.770371977755E-33
2 1
-0.138777878078E-16 0.246519032882E-31 0.277555756156E-16
0.739557098645E-31 0.277555756156E-16 0.616297582204E-31
0.277555756156E-16 -0.246519032882E-31 -0.277555756156E-16
0.147911419729E-30 -0.253423880065E+00 0.409417062429E-15
0.124900090270E-15 0.369778549322E-31 -0.253165917476E+00
0.409000312133E-15 0.277555756156E-16 -0.369778549322E-31
-0.555111512313E-16 -0.231111593326E-32 0.138777878078E-16
0.000000000000E+00 -0.971445146547E-16 0.123259516441E-31
-0.555111512313E-16 -0.308148791102E-32 0.416333634234E-16
0.308148791102E-32 -0.253421976324E+00 0.155171033500E-16
0.832667268469E-16 0.107852076886E-31 -0.253166957841E+00
0.155014937703E-16 0.138777878078E-16 -0.154074395551E-32
2 2
-0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.342144206344E+00 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 -0.277555756156E-16
-0.138777878078E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.342133481543E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.342144206344E+00 0.000000000000E+00 0.111022302463E-15
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
0.342133481543E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
modo: 3
1 1
0.416333634234E-16 0.000000000000E+00 0.357813944195E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.357813944195E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
-0.138777878078E-15 0.000000000000E+00 0.357827037975E+00
0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00
0.357827037975E+00 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
-0.111022302463E-15 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
1 2
-0.257063786733E+00 -0.415297486657E-15 0.693889390391E-16
-0.320474742746E-30 -0.138777878078E-16 -0.369778549322E-31
0.693889390391E-16 -0.320474742746E-30 -0.257063786733E+00
-0.415297486657E-15 -0.124900090270E-15 0.369778549322E-31
0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.131333904346E+00 -0.212175510195E-15
-0.257062736175E+00 -0.157400308745E-16 0.138777878078E-16
-0.770371977755E-32 0.000000000000E+00 -0.231111593326E-32
0.000000000000E+00 -0.107852076886E-31 -0.257062736175E+00
-0.157400308745E-16 0.555111512313E-16 -0.770371977755E-33
0.832667268469E-16 0.308148791102E-32 -0.416333634234E-16
0.154074395551E-32 -0.131334081522E+00 -0.804162686291E-17
2 1
-0.257063786733E+00 0.415297486657E-15 0.832667268469E-16
0.123259516441E-30 -0.277555756156E-16 0.369778549322E-31
0.277555756156E-16 0.123259516441E-30 -0.257063786733E+00
0.415297486657E-15 0.000000000000E+00 -0.123259516441E-31
-0.138777878078E-16 -0.369778549322E-31 0.277555756156E-16
-0.739557098645E-31 -0.131333904346E+00 0.212175510195E-15
-0.257062736175E+00 0.157400308745E-16 -0.138777878078E-16
0.123259516441E-31 -0.693889390391E-16 -0.616297582204E-32
0.277555756156E-16 0.924446373306E-32 -0.257062736175E+00
0.157400308745E-16 0.416333634234E-16 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 0.693889390391E-16
0.308148791102E-32 -0.131334081522E+00 0.804162686291E-17
2 2
0.971445146547E-16 0.000000000000E+00 0.359694288141E+00
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.359694288141E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.111022302463E-15 0.000000000000E+00 -0.111022302463E-15
-0.138777878078E-16 0.000000000000E+00 0.359684102468E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.359684102468E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
modo: 4
1 1
0.416333634234E-16 0.000000000000E+00 0.416333634234E-16
-0.416333634234E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.832667268469E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.342144206344E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.342144206344E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.000000000000E+00 -0.342133481543E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.342133481543E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
1 2
0.555111512313E-16 0.123259516441E-31 0.277555756156E-16
0.000000000000E+00 0.253423880065E+00 0.409417061533E-15
0.138777878078E-16 0.123259516441E-31 -0.277555756156E-16
-0.246519032882E-31 -0.832667268469E-16 0.135585468085E-30
0.253165917476E+00 0.409000312748E-15 -0.555111512313E-16
0.493038065763E-31 -0.555111512313E-16 -0.862816615085E-31
0.416333634234E-16 0.231111593326E-32 -0.416333634234E-16
0.462223186653E-32 0.253421976324E+00 0.155171128905E-16
0.138777878078E-16 0.231111593326E-32 -0.971445146547E-16
0.616297582204E-32 0.693889390391E-16 0.169481835106E-31
0.253166957841E+00 0.155014927446E-16 0.693889390391E-16
0.107852076886E-31 0.138777878078E-16 0.154074395551E-32
2 1
0.416333634234E-16 0.739557098645E-31 -0.277555756156E-16
0.369778549322E-31 0.253165917476E+00 -0.409000312748E-15
0.277555756156E-16 0.493038065763E-31 0.111022302463E-15
-0.123259516441E-31 -0.138777878078E-16 -0.616297582204E-31
0.253423880065E+00 -0.409417061533E-15 -0.832667268469E-16
-0.862816615085E-31 0.138777878078E-16 0.616297582204E-31
0.555111512313E-16 -0.154074395551E-32 0.138777878078E-16
0.154074395551E-32 0.253166957841E+00 -0.155014927446E-16
0.416333634234E-16 0.770371977755E-33 -0.416333634234E-16
-0.308148791102E-32 0.166533453694E-15 -0.231111593326E-32
0.253421976324E+00 -0.155171128905E-16 0.138777878078E-16
-0.154074395551E-32 -0.555111512313E-16 -0.385185988877E-32
2 2
0.832667268469E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.340433394211E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.340433394211E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
0.180411241502E-15 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.340447547256E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.340447547256E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
modo: 5
1 1
0.138777878078E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.342144206344E+00 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.342144206344E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.342133481543E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.342133481543E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
1 2
0.277555756156E-16 0.616297582204E-31 0.277555756156E-16
0.000000000000E+00 -0.111022302463E-15 0.135585468085E-30
-0.138777878078E-16 0.123259516441E-31 0.277555756156E-16
-0.739557098645E-31 0.253423880065E+00 0.409417061533E-15
-0.832667268469E-16 0.862816615085E-31 0.253165917476E+00
0.409000312748E-15 -0.555111512313E-16 0.369778549322E-31
-0.138777878078E-16 -0.231111593326E-32 -0.416333634234E-16
0.000000000000E+00 0.416333634234E-16 0.169481835106E-31
0.138777878078E-16 -0.231111593326E-32 -0.416333634234E-16
0.154074395551E-32 0.253421976324E+00 0.155171128905E-16
0.832667268469E-16 0.770371977755E-32 0.253166957841E+00
0.155014927446E-16 0.416333634234E-16 -0.154074395551E-32
2 1
0.693889390391E-16 0.739557098645E-31 0.277555756156E-16
0.862816615085E-31 -0.693889390391E-16 -0.110933564797E-30
0.000000000000E+00 0.000000000000E+00 0.555111512313E-16
-0.123259516441E-31 0.253165917476E+00 -0.409000312748E-15
0.416333634234E-16 -0.172563323017E-30 0.253423880065E+00
-0.409417061533E-15 -0.693889390391E-16 -0.110933564797E-30
-0.555111512313E-16 -0.154074395551E-32 0.416333634234E-16
-0.154074395551E-32 -0.555111512313E-16 -0.539260384428E-32
-0.693889390391E-16 0.385185988877E-32 -0.138777878078E-16
-0.308148791102E-32 0.253166957841E+00 -0.155014927446E-16
0.971445146547E-16 -0.924446373306E-32 0.253421976324E+00
-0.155171128905E-16 0.000000000000E+00 -0.231111593326E-32
2 2
0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.340433394211E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.340433394211E+00 0.000000000000E+00 -0.124900090270E-15
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.340447547256E+00 0.000000000000E+00
0.971445146547E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
-0.340447547256E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
modo: 6
1 1
-0.416333634234E-16 0.000000000000E+00 -0.359694288141E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.359694288141E+00 0.000000000000E+00 -0.124900090270E-15
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.971445146547E-16 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.359684102468E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.359684102468E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
1 2
0.257063786733E+00 0.415297485518E-15 -0.277555756156E-16
0.986076131526E-31 0.000000000000E+00 -0.369778549322E-31
-0.124900090270E-15 0.110933564797E-30 0.257063786733E+00
0.415297485518E-15 -0.277555756156E-16 0.862816615085E-31
0.138777878078E-15 -0.862816615085E-31 0.000000000000E+00
0.493038065763E-31 0.131333904346E+00 0.212175511832E-15
0.257062736175E+00 0.157400351306E-16 -0.138777878078E-16
0.924446373306E-32 0.693889390391E-16 -0.154074395551E-32
0.971445146547E-16 0.115555796663E-31 0.257062736175E+00
0.157400351306E-16 -0.971445146547E-16 -0.154074395551E-32
-0.832667268469E-16 0.462223186653E-32 -0.416333634234E-16
-0.770371977755E-32 0.131334081522E+00 0.804162820764E-17
2 1
0.257063786733E+00 -0.415297485518E-15 -0.277555756156E-16
-0.258844984526E-30 0.138777878078E-16 0.123259516441E-31
-0.111022302463E-15 -0.197215226305E-30 0.257063786733E+00
-0.415297485518E-15 0.416333634234E-16 0.135585468085E-30
-0.971445146547E-16 0.739557098645E-31 -0.277555756156E-16
0.123259516441E-31 0.131333904346E+00 -0.212175511832E-15
0.257062736175E+00 -0.157400351306E-16 0.138777878078E-16
-0.154074395551E-32 0.000000000000E+00 -0.385185988877E-32
0.971445146547E-16 -0.539260384428E-32 0.257062736175E+00
-0.157400351306E-16 0.111022302463E-15 0.770371977755E-33
-0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
0.154074395551E-32 0.131334081522E+00 -0.804162820764E-17
2 2
0.555111512313E-16 0.000000000000E+00 -0.357813944195E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.357813944195E+00 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 -0.357827037975E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
-0.357827037975E+00 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
Third derivative in cartesian axes
@ -204,187 +204,187 @@ Derivative of the force constants
modo: 1
1 1
0.277555756156E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.971445146547E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.357813944195E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.357813944195E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.971445146547E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.357827037975E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.357827037975E+00
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
1 2
-0.131333904346E+00 -0.212175510195E-15 -0.277555756156E-16
0.493038065763E-31 0.832667268469E-16 -0.739557098645E-31
0.000000000000E+00 0.493038065763E-31 -0.257063786733E+00
-0.415297486657E-15 -0.555111512313E-16 -0.221867129593E-30
0.416333634234E-16 0.493038065763E-31 -0.832667268469E-16
-0.197215226305E-30 -0.257063786733E+00 -0.415297486657E-15
-0.131334081522E+00 -0.804162686291E-17 0.555111512313E-16
-0.770371977755E-33 -0.277555756156E-16 -0.462223186653E-32
0.138777878078E-16 -0.770371977755E-33 -0.257062736175E+00
-0.157400308745E-16 -0.555111512313E-16 -0.539260384428E-32
0.277555756156E-16 0.770371977755E-33 0.555111512313E-16
-0.231111593326E-32 -0.257062736175E+00 -0.157400308745E-16
2 1
-0.131333904346E+00 0.212175510195E-15 0.138777878078E-16
-0.246519032882E-31 -0.138777878078E-16 0.000000000000E+00
-0.693889390391E-16 -0.246519032882E-31 -0.257063786733E+00
0.415297486657E-15 -0.693889390391E-16 0.000000000000E+00
-0.138777878078E-16 0.246519032882E-31 -0.971445146547E-16
-0.246519032882E-31 -0.257063786733E+00 0.415297486657E-15
-0.131334081522E+00 0.804162686291E-17 -0.138777878078E-16
-0.462223186653E-32 0.693889390391E-16 0.462223186653E-32
-0.277555756156E-16 -0.462223186653E-32 -0.257062736175E+00
0.157400308745E-16 0.693889390391E-16 0.924446373306E-32
0.000000000000E+00 0.462223186653E-32 0.416333634234E-16
0.107852076886E-31 -0.257062736175E+00 0.157400308745E-16
2 2
-0.111022302463E-15 0.000000000000E+00 -0.111022302463E-15
0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.359694288141E+00 0.000000000000E+00
-0.111022302463E-15 0.000000000000E+00 0.359694288141E+00
0.000000000000E+00 -0.124900090270E-15 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.359684102468E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.359684102468E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
modo: 2
1 1
-0.555111512313E-16 0.000000000000E+00 -0.693889390391E-16
0.000000000000E+00 0.340433394211E+00 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.340433394211E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
1 2
-0.138777878078E-16 0.493038065763E-31 -0.253423880065E+00
-0.409417062429E-15 0.000000000000E+00 -0.493038065763E-31
-0.253165917476E+00 -0.409000312133E-15 0.000000000000E+00
0.000000000000E+00 -0.277555756156E-16 -0.493038065763E-31
-0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.277555756156E-16 0.493038065763E-31
2 1
0.138777878078E-16 -0.246519032882E-31 -0.253165917476E+00
0.409000312133E-15 -0.138777878078E-16 0.246519032882E-31
-0.253423880065E+00 0.409417062429E-15 0.138777878078E-16
0.246519032882E-31 0.971445146547E-16 0.986076131526E-31
-0.124900090270E-15 0.123259516441E-30 -0.693889390391E-16
0.246519032882E-31 0.138777878078E-16 -0.246519032882E-31
2 2
-0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.342144206344E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
0.342144206344E+00 0.000000000000E+00 0.111022302463E-15
-0.277555756156E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.340447547256E+00 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.340447547256E+00 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
1 2
0.000000000000E+00 0.231111593326E-32 -0.253421976324E+00
-0.155171033500E-16 0.277555756156E-16 -0.462223186653E-32
-0.253166957841E+00 -0.155014937703E-16 -0.555111512313E-16
-0.770371977755E-33 0.000000000000E+00 -0.231111593326E-32
0.832667268469E-16 -0.231111593326E-32 0.000000000000E+00
0.385185988877E-32 0.277555756156E-16 0.154074395551E-32
2 1
0.693889390391E-16 -0.308148791102E-32 -0.253166957841E+00
0.155014937703E-16 0.971445146547E-16 0.138666955996E-31
-0.253421976324E+00 0.155171033500E-16 0.416333634234E-16
0.308148791102E-32 0.416333634234E-16 -0.154074395551E-32
0.555111512313E-16 0.924446373306E-32 0.693889390391E-16
-0.154074395551E-32 -0.693889390391E-16 -0.462223186653E-32
2 2
0.416333634234E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.342133481543E+00 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.138777878078E-16 0.000000000000E+00
0.342133481543E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
modo: 3
1 1
0.555111512313E-16 0.000000000000E+00 0.340433394211E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.340433394211E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.416333634234E-16
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
1 2
-0.416333634234E-16 -0.986076131526E-31 -0.832667268469E-16
-0.493038065763E-31 -0.253423880065E+00 -0.409417062429E-15
-0.555111512313E-16 -0.493038065763E-31 -0.555111512313E-16
0.986076131526E-31 0.000000000000E+00 0.493038065763E-31
-0.253165917476E+00 -0.409000312133E-15 -0.277555756156E-16
0.493038065763E-31 0.555111512313E-16 -0.986076131526E-31
2 1
0.138777878078E-16 -0.246519032882E-31 -0.416333634234E-16
-0.246519032882E-31 -0.253165917476E+00 0.409000312133E-15
-0.124900090270E-15 -0.246519032882E-31 -0.693889390391E-16
0.739557098645E-31 -0.693889390391E-16 -0.986076131526E-31
-0.253423880065E+00 0.409417062429E-15 0.138777878078E-16
-0.246519032882E-31 0.138777878078E-16 0.123259516441E-30
2 2
0.277555756156E-16 0.000000000000E+00 0.342144206344E+00
-0.277555756156E-16 0.000000000000E+00 0.340447547256E+00
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
0.340447547256E+00 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.342144206344E+00 0.000000000000E+00 -0.277555756156E-16
0.693889390391E-16 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.111022302463E-15
1 2
0.277555756156E-16 -0.154074395551E-32 0.555111512313E-16
-0.100148357108E-31 -0.253421976324E+00 -0.155171033500E-16
0.693889390391E-16 -0.770371977755E-33 0.000000000000E+00
0.770371977755E-33 0.000000000000E+00 0.231111593326E-32
-0.253166957841E+00 -0.155014937703E-16 0.000000000000E+00
-0.385185988877E-32 -0.277555756156E-16 -0.154074395551E-32
2 1
0.138777878078E-16 0.154074395551E-32 0.416333634234E-16
0.107852076886E-31 -0.253166957841E+00 0.155014937703E-16
0.832667268469E-16 0.123259516441E-31 0.693889390391E-16
-0.308148791102E-32 -0.416333634234E-16 0.000000000000E+00
-0.253421976324E+00 0.155171033500E-16 -0.138777878078E-16
0.462223186653E-32 -0.138777878078E-16 0.462223186653E-32
2 2
-0.416333634234E-16 0.000000000000E+00 0.342133481543E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.342133481543E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
modo: 4
1 1
0.832667268469E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.359694288141E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 -0.359694288141E+00
-0.138777878078E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.359684102468E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.359684102468E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
0.131333904346E+00 0.212175511832E-15 0.416333634234E-16
-0.246519032882E-31 -0.971445146547E-16 0.147911419729E-30
-0.138777878078E-16 0.000000000000E+00 0.257063786733E+00
0.415297485518E-15 -0.138777878078E-16 0.493038065763E-31
-0.693889390391E-16 0.147911419729E-30 0.971445146547E-16
0.739557098645E-31 0.257063786733E+00 0.415297485518E-15
0.131334081522E+00 0.804162820764E-17 0.000000000000E+00
-0.308148791102E-32 -0.138777878078E-16 0.231111593326E-32
0.277555756156E-16 -0.770371977755E-33 0.257062736175E+00
0.157400351306E-16 -0.138777878078E-16 0.130963236218E-31
0.416333634234E-16 0.385185988877E-32 -0.277555756156E-16
0.616297582204E-32 0.257062736175E+00 0.157400351306E-16
2 1
0.131333904346E+00 -0.212175511832E-15 -0.555111512313E-16
-0.986076131526E-31 -0.416333634234E-16 -0.246519032882E-31
-0.416333634234E-16 -0.986076131526E-31 0.257063786733E+00
-0.415297485518E-15 0.416333634234E-16 -0.147911419729E-30
-0.416333634234E-16 0.000000000000E+00 0.555111512313E-16
-0.986076131526E-31 0.257063786733E+00 -0.415297485518E-15
0.131334081522E+00 -0.804162820764E-17 0.000000000000E+00
-0.770371977755E-33 -0.138777878078E-16 0.616297582204E-32
0.000000000000E+00 -0.231111593326E-32 0.257062736175E+00
-0.157400351306E-16 -0.416333634234E-16 -0.308148791102E-32
0.000000000000E+00 0.770371977755E-32 0.000000000000E+00
-0.539260384428E-32 0.257062736175E+00 -0.157400351306E-16
2 2
-0.138777878078E-16 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
-0.832667268469E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.357813944195E+00 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 -0.357813944195E+00
-0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.111022302463E-15 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 -0.357827037975E+00 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 -0.357827037975E+00
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
modo: 5
1 1
0.277555756156E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.342144206344E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.342144206344E+00 0.000000000000E+00 0.277555756156E-16
0.138777878078E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.342133481543E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00
-0.342133481543E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
0.138777878078E-16 -0.493038065763E-31 0.253165917476E+00
0.409000312748E-15 -0.416333634234E-16 0.221867129593E-30
0.253423880065E+00 0.409417061533E-15 -0.693889390391E-16
-0.246519032882E-31 -0.693889390391E-16 0.246519032882E-31
0.971445146547E-16 0.147911419729E-30 0.138777878078E-16
0.246519032882E-31 0.416333634234E-16 0.739557098645E-31
0.416333634234E-16 -0.770371977755E-33 0.253166957841E+00
0.155014927446E-16 -0.416333634234E-16 0.115555796663E-31
0.253421976324E+00 0.155171128905E-16 0.832667268469E-16
-0.616297582204E-32 -0.416333634234E-16 0.385185988877E-32
-0.416333634234E-16 0.192592994439E-31 0.000000000000E+00
0.308148791102E-32 0.416333634234E-16 -0.231111593326E-32
2 1
-0.138777878078E-16 0.000000000000E+00 0.253423880065E+00
-0.409417061533E-15 0.138777878078E-16 -0.739557098645E-31
0.253165917476E+00 -0.409000312748E-15 0.000000000000E+00
-0.147911419729E-30 0.138777878078E-16 0.246519032882E-31
-0.138777878078E-16 -0.986076131526E-31 0.000000000000E+00
0.493038065763E-31 -0.138777878078E-16 0.493038065763E-31
0.000000000000E+00 -0.231111593326E-32 0.253421976324E+00
-0.155171128905E-16 0.138777878078E-16 -0.616297582204E-32
0.253166957841E+00 -0.155014927446E-16 0.555111512313E-16
0.539260384428E-32 0.416333634234E-16 0.000000000000E+00
-0.111022302463E-15 -0.154074395551E-32 -0.555111512313E-16
-0.539260384428E-32 -0.138777878078E-16 0.000000000000E+00
2 2
-0.416333634234E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.340433394211E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
-0.340433394211E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.971445146547E-16
0.000000000000E+00 -0.340447547256E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.340447547256E+00 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
modo: 6
1 1
-0.277555756156E-16 0.000000000000E+00 -0.342144206344E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.342144206344E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16
-0.138777878078E-16 0.000000000000E+00 -0.342133481543E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.342133481543E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
-0.138777878078E-16 0.147911419729E-30 0.416333634234E-16
0.172563323017E-30 0.253165917476E+00 0.409000312748E-15
0.971445146547E-16 0.986076131526E-31 0.693889390391E-16
0.246519032882E-31 0.416333634234E-16 0.000000000000E+00
0.253423880065E+00 0.409417061533E-15 -0.138777878078E-16
0.246519032882E-31 -0.124900090270E-15 -0.739557098645E-31
0.000000000000E+00 0.770371977755E-33 -0.555111512313E-16
0.924446373306E-32 0.253166957841E+00 0.155014927446E-16
-0.277555756156E-16 0.177185554884E-31 0.277555756156E-16
0.308148791102E-32 -0.138777878078E-16 0.770371977755E-33
0.253421976324E+00 0.155171128905E-16 -0.277555756156E-16
-0.770371977755E-32 -0.416333634234E-16 0.847409175530E-32
2 1
-0.416333634234E-16 0.493038065763E-31 0.000000000000E+00
-0.147911419729E-30 0.253423880065E+00 -0.409417061533E-15
0.693889390391E-16 -0.197215226305E-30 0.000000000000E+00
0.493038065763E-31 -0.138777878078E-16 0.000000000000E+00
0.253165917476E+00 -0.409000312748E-15 0.000000000000E+00
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
0.277555756156E-16 0.231111593326E-32 0.000000000000E+00
-0.693334779979E-32 0.253421976324E+00 -0.155171128905E-16
-0.555111512313E-16 -0.847409175530E-32 -0.555111512313E-16
-0.539260384428E-32 -0.416333634234E-16 0.154074395551E-32
0.253166957841E+00 -0.155014927446E-16 0.555111512313E-16
0.385185988877E-32 0.416333634234E-16 0.000000000000E+00
2 2
0.416333634234E-16 0.000000000000E+00 -0.340433394211E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.340433394211E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.138777878078E-16 0.000000000000E+00 -0.340447547256E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.340447547256E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
Third derivative in cartesian axes
@ -395,185 +395,185 @@ Derivative of the force constants
modo: 1
1 1
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.340447547256E+00 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.340447547256E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
0.138777878078E-15 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.340433394211E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.340433394211E+00
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
1 2
0.416333634234E-16 -0.739557098645E-31 -0.253165917476E+00
-0.409000312133E-15 0.693889390391E-16 -0.246519032882E-31
-0.253423880065E+00 -0.409417062429E-15 0.138777878078E-16
-0.123259516441E-30 0.693889390391E-16 -0.739557098645E-31
-0.416333634234E-16 -0.246519032882E-31 -0.138777878078E-16
0.246519032882E-31 0.138777878078E-16 -0.739557098645E-31
-0.693889390391E-16 0.693334779979E-32 -0.253166957841E+00
-0.155014937703E-16 0.416333634234E-16 0.231111593326E-32
-0.253421976324E+00 -0.155171033500E-16 -0.416333634234E-16
0.154074395551E-32 -0.124900090270E-15 -0.770371977755E-33
-0.138777878078E-16 0.539260384428E-32 -0.138777878078E-16
-0.154074395551E-32 0.693889390391E-16 -0.154074395551E-32
2 1
-0.416333634234E-16 -0.246519032882E-31 -0.253423880065E+00
0.409417062429E-15 -0.832667268469E-16 0.246519032882E-31
-0.253165917476E+00 0.409000312133E-15 -0.693889390391E-16
0.739557098645E-31 0.555111512313E-16 0.246519032882E-31
0.138777878078E-16 -0.246519032882E-31 0.971445146547E-16
0.739557098645E-31 -0.555111512313E-16 0.000000000000E+00
0.555111512313E-16 -0.770371977755E-33 -0.253421976324E+00
0.155171033500E-16 0.000000000000E+00 -0.308148791102E-32
-0.253166957841E+00 0.155014937703E-16 0.555111512313E-16
0.154074395551E-32 0.555111512313E-16 0.200296714216E-31
0.000000000000E+00 -0.100148357108E-31 0.000000000000E+00
0.138666955996E-31 -0.277555756156E-16 -0.462223186653E-32
2 2
0.138777878078E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.342144206344E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.342144206344E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.138777878078E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.342133481543E+00 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.342133481543E+00
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
modo: 2
1 1
0.000000000000E+00 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.357813944195E+00 0.000000000000E+00
0.138777878078E-15 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.357813944195E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.357827037975E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.693889390391E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.357827037975E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
1 2
-0.257063786733E+00 -0.415297486657E-15 -0.416333634234E-16
-0.246519032882E-31 0.416333634234E-16 -0.271170936170E-30
0.416333634234E-16 -0.172563323017E-30 -0.131333904346E+00
-0.212175510195E-15 -0.693889390391E-16 0.123259516441E-30
0.138777878078E-16 -0.271170936170E-30 -0.416333634234E-16
-0.246519032882E-31 -0.257063786733E+00 -0.415297486657E-15
-0.257062736175E+00 -0.157400308745E-16 -0.416333634234E-16
0.770371977755E-32 -0.416333634234E-16 -0.693334779979E-32
-0.693889390391E-16 0.847409175530E-32 -0.131334081522E+00
-0.804162686291E-17 -0.971445146547E-16 0.539260384428E-32
-0.416333634234E-16 -0.693334779979E-32 0.138777878078E-16
0.154074395551E-32 -0.257062736175E+00 -0.157400308745E-16
2 1
-0.257063786733E+00 0.415297486657E-15 0.416333634234E-16
0.739557098645E-31 0.277555756156E-16 0.123259516441E-30
0.138777878078E-16 0.123259516441E-30 -0.131333904346E+00
0.212175510195E-15 0.000000000000E+00 -0.739557098645E-31
0.971445146547E-16 0.123259516441E-30 -0.138777878078E-16
-0.739557098645E-31 -0.257063786733E+00 0.415297486657E-15
-0.257062736175E+00 0.157400308745E-16 0.000000000000E+00
-0.154074395551E-32 -0.555111512313E-16 0.616297582204E-32
0.111022302463E-15 0.385185988877E-32 -0.131334081522E+00
0.804162686291E-17 0.111022302463E-15 0.154074395551E-32
-0.111022302463E-15 0.100148357108E-31 0.277555756156E-16
0.462223186653E-32 -0.257062736175E+00 0.157400308745E-16
2 2
0.971445146547E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.359694288141E+00 0.000000000000E+00
0.152655665886E-15 0.000000000000E+00 0.832667268469E-16
-0.693889390391E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.359684102468E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.359684102468E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.359694288141E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.138777878078E-15 0.000000000000E+00
modo: 3
1 1
0.000000000000E+00 0.000000000000E+00 0.340433394211E+00
-0.277555756156E-16 0.000000000000E+00 0.340447547256E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.340447547256E+00 0.000000000000E+00 -0.971445146547E-16
0.000000000000E+00 0.832667268469E-16 0.000000000000E+00
-0.416333634234E-16 0.000000000000E+00 0.416333634234E-16
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.340433394211E+00 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
1 2
0.416333634234E-16 0.246519032882E-31 0.416333634234E-16
0.246519032882E-31 0.138777878078E-16 -0.739557098645E-31
0.138777878078E-16 -0.123259516441E-30 0.138777878078E-16
-0.246519032882E-31 -0.253423880065E+00 -0.409417062429E-15
0.138777878078E-16 0.246519032882E-31 -0.253165917476E+00
-0.409000312133E-15 0.138777878078E-16 -0.739557098645E-31
-0.138777878078E-16 0.385185988877E-32 -0.693889390391E-16
0.154074395551E-32 0.971445146547E-16 0.770371977755E-33
-0.416333634234E-16 -0.539260384428E-32 -0.416333634234E-16
-0.154074395551E-32 -0.253421976324E+00 -0.155171033500E-16
-0.138777878078E-16 0.231111593326E-32 -0.253166957841E+00
-0.155014937703E-16 0.138777878078E-16 -0.462223186653E-32
2 1
-0.416333634234E-16 0.246519032882E-31 0.693889390391E-16
0.246519032882E-31 -0.277555756156E-16 0.739557098645E-31
0.416333634234E-16 0.246519032882E-31 0.971445146547E-16
-0.246519032882E-31 -0.253165917476E+00 0.409000312133E-15
0.138777878078E-16 0.246519032882E-31 -0.253423880065E+00
0.409417062429E-15 0.000000000000E+00 0.000000000000E+00
0.832667268469E-16 -0.770371977755E-33 0.000000000000E+00
0.138666955996E-31 0.555111512313E-16 0.000000000000E+00
-0.555111512313E-16 0.231111593326E-32 0.000000000000E+00
-0.462223186653E-32 -0.253166957841E+00 0.155014937703E-16
0.555111512313E-16 -0.231111593326E-32 -0.253421976324E+00
0.155171033500E-16 0.277555756156E-16 0.462223186653E-32
2 2
0.138777878078E-16 0.000000000000E+00 0.342144206344E+00
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
0.342144206344E+00 0.000000000000E+00 0.000000000000E+00
0.693889390391E-16 0.000000000000E+00 0.342133481543E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.342133481543E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00
0.555111512313E-16 0.000000000000E+00 -0.555111512313E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00
modo: 4
1 1
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 -0.342133481543E+00 0.000000000000E+00
-0.693889390391E-16 0.000000000000E+00 -0.342133481543E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 -0.342144206344E+00 0.000000000000E+00
-0.971445146547E-16 0.000000000000E+00 -0.342144206344E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
1 2
0.416333634234E-16 0.493038065763E-31 0.253423880065E+00
0.409417061533E-15 0.138777878078E-16 0.246519032882E-31
0.253165917476E+00 0.409000312748E-15 0.693889390391E-16
-0.246519032882E-31 -0.138777878078E-16 0.147911419729E-30
-0.693889390391E-16 0.493038065763E-31 -0.693889390391E-16
0.246519032882E-31 -0.138777878078E-16 0.246519032882E-31
-0.138777878078E-16 -0.308148791102E-32 0.253421976324E+00
0.155171128905E-16 -0.138777878078E-16 -0.539260384428E-32
0.253166957841E+00 0.155014927446E-16 0.416333634234E-16
0.000000000000E+00 -0.416333634234E-16 0.100148357108E-31
0.416333634234E-16 0.154074395551E-32 -0.416333634234E-16
0.169481835106E-31 0.416333634234E-16 -0.154074395551E-32
2 1
0.138777878078E-16 0.739557098645E-31 0.253165917476E+00
-0.409000312748E-15 -0.416333634234E-16 0.493038065763E-31
0.253423880065E+00 -0.409417061533E-15 0.111022302463E-15
0.197215226305E-30 -0.124900090270E-15 -0.986076131526E-31
-0.416333634234E-16 -0.246519032882E-31 -0.111022302463E-15
0.000000000000E+00 0.000000000000E+00 -0.246519032882E-31
0.000000000000E+00 0.385185988877E-32 0.253166957841E+00
-0.155014927446E-16 0.277555756156E-16 0.770371977755E-33
0.253421976324E+00 -0.155171128905E-16 0.111022302463E-15
0.539260384428E-32 0.277555756156E-16 -0.693334779979E-32
0.555111512313E-16 0.693334779979E-32 0.000000000000E+00
-0.385185988877E-32 0.000000000000E+00 0.770371977755E-33
2 2
-0.555111512313E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.340433394211E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.340433394211E+00
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
-0.555111512313E-16 0.000000000000E+00 -0.832667268469E-16
0.000000000000E+00 -0.340447547256E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.340447547256E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00
modo: 5
1 1
-0.832667268469E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.359694288141E+00 0.000000000000E+00
-0.194289029309E-15 0.000000000000E+00 -0.111022302463E-15
0.000000000000E+00 0.111022302463E-15 0.000000000000E+00
-0.359694288141E+00 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00
1 2
0.257063786733E+00 0.415297485518E-15 0.416333634234E-16
-0.739557098645E-31 -0.693889390391E-16 0.739557098645E-31
0.971445146547E-16 -0.493038065763E-31 0.131333904346E+00
0.212175511832E-15 -0.138777878078E-16 0.147911419729E-30
-0.971445146547E-16 0.986076131526E-31 0.138777878078E-16
-0.246519032882E-31 0.257063786733E+00 0.415297485518E-15
2 1
0.257063786733E+00 -0.415297485518E-15 0.000000000000E+00
0.000000000000E+00 -0.971445146547E-16 -0.986076131526E-31
-0.138777878078E-16 -0.246519032882E-31 0.131333904346E+00
-0.212175511832E-15 -0.138777878078E-16 -0.147911419729E-30
-0.693889390391E-16 -0.123259516441E-30 -0.555111512313E-16
0.493038065763E-31 0.257063786733E+00 -0.415297485518E-15
2 2
-0.555111512313E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 -0.357813944195E+00 0.000000000000E+00
0.971445146547E-16 0.000000000000E+00 0.277555756156E-16
0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 -0.359684102468E+00 0.000000000000E+00
-0.138777878078E-16 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.357813944195E+00 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
-0.359684102468E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
1 2
0.257062736175E+00 0.157400351306E-16 -0.138777878078E-16
0.000000000000E+00 0.416333634234E-16 0.539260384428E-32
0.416333634234E-16 0.000000000000E+00 0.131334081522E+00
0.804162820764E-17 0.138777878078E-16 0.231111593326E-32
0.138777878078E-16 0.462223186653E-32 -0.693889390391E-16
0.154074395551E-32 0.257062736175E+00 0.157400351306E-16
2 1
0.257062736175E+00 -0.157400351306E-16 0.277555756156E-16
0.847409175530E-32 0.277555756156E-16 -0.693334779979E-32
0.000000000000E+00 -0.231111593326E-32 0.131334081522E+00
-0.804162820764E-17 0.277555756156E-16 0.770371977755E-33
0.111022302463E-15 0.693334779979E-32 0.555111512313E-16
0.847409175530E-32 0.257062736175E+00 -0.157400351306E-16
2 2
0.111022302463E-15 0.000000000000E+00 0.555111512313E-16
0.000000000000E+00 -0.357827037975E+00 0.000000000000E+00
0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16
0.000000000000E+00 0.416333634234E-16 0.000000000000E+00
-0.357827037975E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.693889390391E-16 0.000000000000E+00
modo: 6
1 1
0.000000000000E+00 0.000000000000E+00 -0.342144206344E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.342144206344E+00 0.000000000000E+00 0.277555756156E-16
0.138777878078E-16 0.000000000000E+00 -0.342133481543E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.971445146547E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.277555756156E-16 0.000000000000E+00
-0.342133481543E+00 0.000000000000E+00 0.138777878078E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.416333634234E-16 0.000000000000E+00 -0.138777878078E-16
0.000000000000E+00 0.555111512313E-16 0.000000000000E+00
1 2
0.416333634234E-16 0.493038065763E-31 -0.971445146547E-16
0.246519032882E-31 0.693889390391E-16 0.246519032882E-31
-0.152655665886E-15 0.986076131526E-31 -0.416333634234E-16
0.739557098645E-31 0.253165917476E+00 0.409000312748E-15
-0.138777878078E-16 0.000000000000E+00 0.253423880065E+00
0.409417061533E-15 -0.138777878078E-16 0.246519032882E-31
0.416333634234E-16 0.000000000000E+00 0.138777878078E-16
0.924446373306E-32 -0.416333634234E-16 -0.231111593326E-32
0.138777878078E-16 0.616297582204E-32 -0.138777878078E-16
-0.308148791102E-32 0.253166957841E+00 0.155014927446E-16
0.416333634234E-16 0.154074395551E-32 0.253421976324E+00
0.155171128905E-16 -0.138777878078E-16 0.154074395551E-32
2 1
0.693889390391E-16 0.246519032882E-31 0.000000000000E+00
0.986076131526E-31 0.138777878078E-16 -0.493038065763E-31
0.138777878078E-16 0.246519032882E-31 0.555111512313E-16
0.000000000000E+00 0.253423880065E+00 -0.409417061533E-15
-0.416333634234E-16 0.246519032882E-31 0.253165917476E+00
-0.409000312748E-15 0.555111512313E-16 0.246519032882E-31
0.000000000000E+00 0.693334779979E-32 0.277555756156E-16
-0.539260384428E-32 0.277555756156E-16 0.385185988877E-32
0.555111512313E-16 -0.693334779979E-32 0.111022302463E-15
-0.770371977755E-33 0.253421976324E+00 -0.155171128905E-16
0.555111512313E-16 0.385185988877E-32 0.253166957841E+00
-0.155014927446E-16 0.000000000000E+00 0.770371977755E-33
2 2
-0.277555756156E-16 0.000000000000E+00 -0.340433394211E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.340433394211E+00 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.832667268469E-16 0.000000000000E+00 0.277555756156E-16
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 -0.340447547256E+00
0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00
-0.340447547256E+00 0.000000000000E+00 0.832667268469E-16
0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00
-0.277555756156E-16 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00

164
examples/example14/reference/si.d3G.out
View File

@ -1,9 +1,6 @@
Program D3TOTEN v.3.2 starts ...
Today is 8Nov2006 at 3:22:50
nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 534
nelec = 8.00 nkb = 8 ngl = 86
Program D3TOTEN v.3.2cvs starts ...
Today is 31Jul2007 at 3:33:39
READING PATTERNS FROM FILE si.drho_G.pat
@ -16,7 +13,7 @@
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 24.0000 Ry
charge densisty cut-off = 96.0000 Ry
charge density cut-off = 96.0000 Ry
celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000
@ -63,8 +60,11 @@
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
pseudo 1 is Si zval = 4.0 lmax= 1 lloc= 0
(in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
PseudoPot. # 1 for Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Atomic displacements:
@ -75,7 +75,7 @@
Representation 2 3 modes - To be done
** Complex Version **
D3TOTEN : 1.07s CPU time, 1.08s wall time
D3TOTEN : 1.12s CPU time, 1.37s wall time
Nscf calculating of the perturbed wavefunctions
@ -86,127 +86,127 @@
Representation # 1 modes # 1 2 3
thresh= 0.100E-04 total cpu time : 48.0 secs av.it.: 157.8
thresh= 0.100E-04 total cpu time : 53.9 secs av.it.: 160.4
Representation # 2 modes # 4 5 6
thresh= 0.100E-04 total cpu time : 95.0 secs av.it.: 158.1
gen_dwfc(3) cpu time: 93.92 sec Total time: 94.99 sec
thresh= 0.100E-04 total cpu time : 105.7 secs av.it.: 159.4
gen_dwfc(3) cpu time: 104.60 sec Total time: 105.72 sec
Finished the ncf calculation of the perturbed wavefunctions
calling gen_dpdvp
gen_dpdvp cpu time: 0.00 sec Total time: 94.99 sec
gen_dpdvp cpu time: 0.00 sec Total time: 105.72 sec
Calculating the matrix elements <dpsi |dH |dpsi>
calling dpsidvdpsi: 1
dpsidvdpsi 1 cpu time: 0.64 sec Total time: 95.63 sec
dpsidvdpsi 1 cpu time: 0.66 sec Total time: 106.38 sec
calling dpsidvdpsi: 2
dpsidvdpsi 2 cpu time: 0.65 sec Total time: 96.28 sec
dpsidvdpsi 2 cpu time: 0.66 sec Total time: 107.04 sec
calling dpsidvdpsi: 3
dpsidvdpsi 3 cpu time: 0.67 sec Total time: 96.95 sec
dpsidvdpsi 3 cpu time: 0.69 sec Total time: 107.73 sec
calling dpsidvdpsi: 4
dpsidvdpsi 4 cpu time: 0.68 sec Total time: 97.63 sec
dpsidvdpsi 4 cpu time: 0.63 sec Total time: 108.36 sec
calling dpsidvdpsi: 5
dpsidvdpsi 5 cpu time: 0.64 sec Total time: 98.27 sec
dpsidvdpsi 5 cpu time: 0.71 sec Total time: 109.07 sec
calling dpsidvdpsi: 6
dpsidvdpsi 6 cpu time: 0.64 sec Total time: 98.91 sec
dpsidvdpsi 6 cpu time: 0.66 sec Total time: 109.73 sec
Calculating the matrix elements <dpsi|dpsi>< psi|dH|psi>
calling dpsidpsidv
dpsidpsidv cpu time: 0.07 sec Total time: 98.98 sec
dpsidpsidv cpu time: 0.11 sec Total time: 109.84 sec
Calculating the matrix elements <psi |d^2 v |dpsi>
calling drhod2v
1
0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
0.000000 0.000000 0.000000 0.000000 0.325460 0.000000
0.650919 0.000000 0.325460 0.000000 0.000000 0.000000
0.000000 0.000000 -0.661552 0.000000 -0.283042 0.000000
-0.661552 0.000000 0.000000 0.000000 0.108862 0.000000
-0.283042 0.000000 0.108862 0.000000 0.000000 0.000000
2
0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
0.000000 0.000000 0.000000 0.000000 0.325460 0.000000
0.650919 0.000000 0.325460 0.000000 0.000000 0.000000
0.000000 0.000000 -0.661552 0.000000 -0.283042 0.000000
-0.661552 0.000000 0.000000 0.000000 0.108862 0.000000
-0.283042 0.000000 0.108862 0.000000 0.000000 0.000000
1
0.000000 0.000000 0.727750 0.000000 0.000000 0.000000
0.727750 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 0.303256 0.000000 -0.617457 0.000000
0.303256 0.000000 0.000000 0.000000 0.237483 0.000000
-0.617457 0.000000 0.237483 0.000000 0.000000 0.000000
2
0.000000 0.000000 0.727750 0.000000 0.000000 0.000000
0.727750 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 0.303256 0.000000 -0.617457 0.000000
0.303256 0.000000 0.000000 0.000000 0.237483 0.000000
-0.617457 0.000000 0.237483 0.000000 0.000000 0.000000
1
0.000000 0.000000 0.000000 0.000000 -0.325460 0.000000
0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
-0.325460 0.000000 0.650919 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.261246 0.000000
0.000000 0.000000 0.000000 0.000000 0.679239 0.000000
0.261246 0.000000 0.679239 0.000000 0.000000 0.000000
2
0.000000 0.000000 0.000000 0.000000 -0.325460 0.000000
0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
-0.325460 0.000000 0.650919 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.261246 0.000000
0.000000 0.000000 0.000000 0.000000 0.679239 0.000000
0.261246 0.000000 0.679239 0.000000 0.000000 0.000000
1
0.000000 0.000000 -0.541865 0.000000 0.644573 0.000000
-0.541865 0.000000 0.000000 0.000000 -0.827294 0.000000
0.644573 0.000000 -0.827294 0.000000 0.000000 0.000000
0.000000 0.000000 0.976923 0.000000 0.253082 0.000000
0.976923 0.000000 0.000000 0.000000 -0.612461 0.000000
0.253082 0.000000 -0.612461 0.000000 0.000000 0.000000
2
0.000000 0.000000 0.541865 0.000000 -0.644573 0.000000
0.541865 0.000000 0.000000 0.000000 0.827294 0.000000
-0.644573 0.000000 0.827294 0.000000 0.000000 0.000000
0.000000 0.000000 -0.976923 0.000000 -0.253082 0.000000
-0.976923 0.000000 0.000000 0.000000 0.612461 0.000000
-0.253082 0.000000 0.612461 0.000000 0.000000 0.000000
1
0.000000 0.000000 1.010787 0.000000 0.569269 0.000000
1.010787 0.000000 0.000000 0.000000 -0.218513 0.000000
0.569269 0.000000 -0.218513 0.000000 0.000000 0.000000
0.000000 0.000000 -0.383714 0.000000 -0.673482 0.000000
-0.383714 0.000000 0.000000 0.000000 -0.890350 0.000000
-0.673482 0.000000 -0.890350 0.000000 0.000000 0.000000
2
0.000000 0.000000 -1.010787 0.000000 -0.569269 0.000000
-1.010787 0.000000 0.000000 0.000000 0.218513 0.000000
-0.569269 0.000000 0.218513 0.000000 0.000000 0.000000
0.000000 0.000000 0.383714 0.000000 0.673482 0.000000
0.383714 0.000000 0.000000 0.000000 0.890350 0.000000
0.673482 0.000000 0.890350 0.000000 0.000000 0.000000
1
0.000000 0.000000 0.279639 0.000000 -0.808681 0.000000
0.279639 0.000000 0.000000 0.000000 -0.813230 0.000000
-0.808681 0.000000 -0.813230 0.000000 0.000000 0.000000
0.000000 0.000000 -0.540299 0.000000 0.935900 0.000000
-0.540299 0.000000 0.000000 0.000000 -0.475085 0.000000
0.935900 0.000000 -0.475085 0.000000 0.000000 0.000000
2
0.000000 0.000000 -0.279639 0.000000 0.808681 0.000000
-0.279639 0.000000 0.000000 0.000000 0.813230 0.000000
0.808681 0.000000 0.813230 0.000000 0.000000 0.000000
drhod2v cpu time: 0.42 sec Total time: 99.40 sec
0.000000 0.000000 0.540299 0.000000 -0.935900 0.000000
0.540299 0.000000 0.000000 0.000000 0.475085 0.000000
-0.935900 0.000000 0.475085 0.000000 0.000000 0.000000
drhod2v cpu time: 0.52 sec Total time: 110.36 sec
Calculating the matrix elements <psi |d^3v |psi>
calling d3vrho
d3vrho cpu time: 0.26 sec Total time: 99.66 sec
d3vrho cpu time: 0.28 sec Total time: 110.64 sec
Calculating the Ewald contribution
calling d3ionq
Alpha used in Ewald sum = 1.0000
d3ionq cpu time: 0.05 sec Total time: 99.71 sec
d3ionq cpu time: 0.05 sec Total time: 110.69 sec
Calculating the valence contribution
calling d3_valence
d3_valence cpu time: 0.00 sec Total time: 99.71 sec
d3_valence cpu time: 0.00 sec Total time: 110.69 sec
calling drho_cc(+1)
drho_cc(+1) cpu time: 0.00 sec Total time: 99.71 sec
drho_cc(+1) cpu time: 0.00 sec Total time: 110.69 sec
Calculating the exchange-correlation contribution
calling d3_exc
d3_exc cpu time: 0.09 sec Total time: 99.80 sec
d3_exc cpu time: 0.11 sec Total time: 110.80 sec
Calculating the core-correction contribution
calling d3dyn_cc
d3dyn_cc cpu time: 0.00 sec Total time: 99.80 sec
d3dyn_cc cpu time: 0.00 sec Total time: 110.80 sec
Symmetrizing and writing the tensor to disc
@ -215,31 +215,31 @@
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
d3matrix cpu time: 0.03 sec Total time: 99.83 sec
d3matrix cpu time: 0.03 sec Total time: 110.83 sec
D3TOTEN : 1m39.83s CPU time, 1m40.48s wall time
D3TOTEN : 1m50.83s CPU time, 1m54.10s wall time
d3_setup : 0.02s CPU
phq_init : 0.13s CPU
d3_setup : 0.01s CPU
phq_init : 0.14s CPU
solve_linter : 93.92s CPU ( 2 calls, 46.960 s avg)
ortho : 0.02s CPU ( 60 calls, 0.000 s avg)
cgsolve : 93.25s CPU ( 60 calls, 1.554 s avg)
solve_linter : 104.60s CPU ( 2 calls, 52.300 s avg)
ortho : 0.01s CPU ( 60 calls, 0.000 s avg)
cgsolve : 103.96s CPU ( 60 calls, 1.733 s avg)
cgsolve : 93.25s CPU ( 60 calls, 1.554 s avg)
ch_psi : 90.94s CPU ( 10289 calls, 0.009 s avg)
cgsolve : 103.96s CPU ( 60 calls, 1.733 s avg)
ch_psi : 101.38s CPU ( 10359 calls, 0.010 s avg)
ch_psi : 90.94s CPU ( 10289 calls, 0.009 s avg)
h_psiq : 88.24s CPU ( 10289 calls, 0.009 s avg)
last : 2.47s CPU ( 10289 calls, 0.000 s avg)
ch_psi : 101.38s CPU ( 10359 calls, 0.010 s avg)
h_psiq : 97.80s CPU ( 10359 calls, 0.009 s avg)
last : 3.41s CPU ( 10359 calls, 0.000 s avg)
h_psiq : 88.24s CPU ( 10289 calls, 0.009 s avg)
firstfft : 42.41s CPU ( 38002 calls, 0.001 s avg)
secondfft : 39.29s CPU ( 38002 calls, 0.001 s avg)
h_psiq : 97.80s CPU ( 10359 calls, 0.009 s avg)
firstfft : 44.10s CPU ( 38456 calls, 0.001 s avg)
secondfft : 45.71s CPU ( 38456 calls, 0.001 s avg)
General routines
ccalbec : 1.90s CPU ( 20618 calls, 0.000 s avg)
cft3 : 0.06s CPU ( 34 calls, 0.002 s avg)
cft3s : 81.85s CPU ( 79364 calls, 0.001 s avg)
davcio : 0.06s CPU ( 5668 calls, 0.000 s avg)
ccalbec : 1.78s CPU ( 20758 calls, 0.000 s avg)
cft3 : 0.05s CPU ( 34 calls, 0.001 s avg)
cft3s : 89.14s CPU ( 80272 calls, 0.001 s avg)
davcio : 0.04s CPU ( 5668 calls, 0.000 s avg)

209
examples/example14/reference/si.d3X.out
View File

@ -1,9 +1,6 @@
Program D3TOTEN v.3.2 starts ...
Today is 8Nov2006 at 3:25:56
nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 534
nelec = 8.00 nkb = 8 ngl = 86
Program D3TOTEN v.3.2cvs starts ...
Today is 31Jul2007 at 3:37: 6
READING PATTERNS FROM FILE si.drho_X.pat
READING PATTERNS FROM FILE si.drho_G.pat
@ -17,7 +14,7 @@
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 24.0000 Ry
charge densisty cut-off = 96.0000 Ry
charge density cut-off = 96.0000 Ry
celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000
@ -97,8 +94,11 @@
k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.1250000
k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
pseudo 1 is Si zval = 4.0 lmax= 1 lloc= 0
(in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
PseudoPot. # 1 for Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Atomic displacements (q=0 Repr):
@ -119,7 +119,7 @@
Representation 3 2 modes - To be done
** Complex Version **
D3TOTEN : 1.26s CPU time, 1.35s wall time
D3TOTEN : 1.26s CPU time, 1.55s wall time
Nscf calculating of the perturbed wavefunctions
@ -128,40 +128,39 @@
Representation # 1 modes # 1 2
kpoint 1 ibnd 5 linter: root not converged 0.225E-04
kpoint 1 ibnd 5 linter: root not converged 0.224E-04
kpoint 17 ibnd 5 linter: root not converged 0.107E-04
kpoint 17 ibnd 5 linter: root not converged 0.107E-04
kpoint 1 ibnd 5 linter: root not converged 0.231E-04
kpoint 1 ibnd 5 linter: root not converged 0.230E-04
kpoint 17 ibnd 5 linter: root not converged 0.105E-04
kpoint 17 ibnd 5 linter: root not converged 0.102E-04
kpoint 21 ibnd 5 linter: root not converged 0.139E-04
kpoint 21 ibnd 5 linter: root not converged 0.139E-04
kpoint 25 ibnd 5 linter: root not converged 0.174E-04
kpoint 25 ibnd 5 linter: root not converged 0.171E-04
kpoint 25 ibnd 5 linter: root not converged 0.173E-04
kpoint 25 ibnd 5 linter: root not converged 0.168E-04
thresh= 0.100E-04 total cpu time : 70.2 secs av.it.: 158.6
thresh= 0.100E-04 total cpu time : 70.9 secs av.it.: 158.4
Representation # 2 modes # 3 4
kpoint 1 ibnd 5 linter: root not converged 0.269E-04
kpoint 1 ibnd 5 linter: root not converged 0.268E-04
kpoint 17 ibnd 5 linter: root not converged 0.139E-04
kpoint 17 ibnd 5 linter: root not converged 0.142E-04
kpoint 21 ibnd 5 linter: root not converged 0.143E-04
kpoint 21 ibnd 5 linter: root not converged 0.143E-04
kpoint 25 ibnd 5 linter: root not converged 0.179E-04
kpoint 25 ibnd 5 linter: root not converged 0.176E-04
kpoint 1 ibnd 5 linter: root not converged 0.193E-04
kpoint 1 ibnd 5 linter: root not converged 0.145E-04
kpoint 17 ibnd 5 linter: root not converged 0.102E-04
kpoint 17 ibnd 5 linter: root not converged 0.115E-04
kpoint 21 ibnd 5 linter: root not converged 0.122E-04
kpoint 21 ibnd 5 linter: root not converged 0.116E-04
kpoint 25 ibnd 5 linter: root not converged 0.160E-04
kpoint 25 ibnd 5 linter: root not converged 0.129E-04
thresh= 0.100E-04 total cpu time : 142.6 secs av.it.: 164.3
thresh= 0.100E-04 total cpu time : 141.1 secs av.it.: 161.9
Representation # 3 modes # 5 6
kpoint 1 ibnd 5 linter: root not converged 0.129E-04
kpoint 1 ibnd 5 linter: root not converged 0.129E-04
kpoint 1 ibnd 5 linter: root not converged 0.102E-04
thresh= 0.100E-04 total cpu time : 211.6 secs av.it.: 156.7
gen_dwfc(1) cpu time: 210.37 sec Total time: 211.63 sec
thresh= 0.100E-04 total cpu time : 207.8 secs av.it.: 151.1
gen_dwfc(1) cpu time: 206.56 sec Total time: 207.82 sec
Calculating for the wavevector q=0 at the original k-points
@ -169,14 +168,14 @@
Representation # 1 modes # 1 2 3
thresh= 0.100E-04 total cpu time : 316.1 secs av.it.: 159.0
thresh= 0.100E-04 total cpu time : 313.6 secs av.it.: 160.3
Representation # 2 modes # 4 5 6
thresh= 0.100E-04 total cpu time : 421.1 secs av.it.: 159.2
gen_dwfc(3) cpu time: 209.44 sec Total time: 421.07 sec
thresh= 0.100E-04 total cpu time : 418.5 secs av.it.: 159.8
gen_dwfc(3) cpu time: 210.70 sec Total time: 418.52 sec
Calculating for the wavevector q=0 at the (k+q)-points
@ -186,127 +185,127 @@
Representation # 1 modes # 1 2 3
thresh= 0.100E-04 total cpu time : 527.2 secs av.it.: 158.8
thresh= 0.100E-04 total cpu time : 524.5 secs av.it.: 160.2
Representation # 2 modes # 4 5 6
thresh= 0.100E-04 total cpu time : 633.0 secs av.it.: 159.3
gen_dwfc(2) cpu time: 211.96 sec Total time: 633.03 sec
thresh= 0.100E-04 total cpu time : 629.0 secs av.it.: 159.6
gen_dwfc(2) cpu time: 210.48 sec Total time: 629.00 sec
Finished the ncf calculation of the perturbed wavefunctions
calling gen_dpdvp
gen_dpdvp cpu time: 0.00 sec Total time: 633.03 sec
gen_dpdvp cpu time: 0.00 sec Total time: 629.00 sec
Calculating the matrix elements <dpsi |dH |dpsi>
calling dpsidvdpsi: 1
dpsidvdpsi 1 cpu time: 3.44 sec Total time: 636.47 sec
dpsidvdpsi 1 cpu time: 3.41 sec Total time: 632.41 sec
calling dpsidvdpsi: 2
dpsidvdpsi 2 cpu time: 3.41 sec Total time: 639.88 sec
dpsidvdpsi 2 cpu time: 3.45 sec Total time: 635.86 sec
calling dpsidvdpsi: 3
dpsidvdpsi 3 cpu time: 3.41 sec Total time: 643.29 sec
dpsidvdpsi 3 cpu time: 3.44 sec Total time: 639.30 sec
calling dpsidvdpsi: 4
dpsidvdpsi 4 cpu time: 3.31 sec Total time: 646.60 sec
dpsidvdpsi 4 cpu time: 3.44 sec Total time: 642.74 sec
calling dpsidvdpsi: 5
dpsidvdpsi 5 cpu time: 3.40 sec Total time: 650.00 sec
dpsidvdpsi 5 cpu time: 3.40 sec Total time: 646.14 sec
calling dpsidvdpsi: 6
dpsidvdpsi 6 cpu time: 3.40 sec Total time: 653.40 sec
dpsidvdpsi 6 cpu time: 3.38 sec Total time: 649.52 sec
Calculating the matrix elements <dpsi|dpsi>< psi|dH|psi>
calling dpsidpsidv
dpsidpsidv cpu time: 0.46 sec Total time: 653.86 sec
dpsidpsidv cpu time: 0.46 sec Total time: 649.98 sec
Calculating the matrix elements <psi |d^2 v |dpsi>
calling drhod2v
1
0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
0.000000 0.000000 0.000000 0.000000 0.325460 0.000000
0.650919 0.000000 0.325460 0.000000 0.000000 0.000000
0.000000 0.000000 -0.661552 0.000000 -0.283042 0.000000
-0.661552 0.000000 0.000000 0.000000 0.108862 0.000000
-0.283042 0.000000 0.108862 0.000000 0.000000 0.000000
2
0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
0.000000 0.000000 0.000000 0.000000 0.325460 0.000000
0.650919 0.000000 0.325460 0.000000 0.000000 0.000000
0.000000 0.000000 -0.661552 0.000000 -0.283042 0.000000
-0.661552 0.000000 0.000000 0.000000 0.108862 0.000000
-0.283042 0.000000 0.108862 0.000000 0.000000 0.000000
1
0.000000 0.000000 0.727750 0.000000 0.000000 0.000000
0.727750 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 0.303256 0.000000 -0.617457 0.000000
0.303256 0.000000 0.000000 0.000000 0.237483 0.000000
-0.617457 0.000000 0.237483 0.000000 0.000000 0.000000
2
0.000000 0.000000 0.727750 0.000000 0.000000 0.000000
0.727750 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 0.303256 0.000000 -0.617457 0.000000
0.303256 0.000000 0.000000 0.000000 0.237483 0.000000
-0.617457 0.000000 0.237483 0.000000 0.000000 0.000000
1
0.000000 0.000000 0.000000 0.000000 -0.325460 0.000000
0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
-0.325460 0.000000 0.650919 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.261246 0.000000
0.000000 0.000000 0.000000 0.000000 0.679239 0.000000
0.261246 0.000000 0.679239 0.000000 0.000000 0.000000
2
0.000000 0.000000 0.000000 0.000000 -0.325460 0.000000
0.000000 0.000000 0.000000 0.000000 0.650919 0.000000
-0.325460 0.000000 0.650919 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.261246 0.000000
0.000000 0.000000 0.000000 0.000000 0.679239 0.000000
0.261246 0.000000 0.679239 0.000000 0.000000 0.000000
1
0.000000 0.000000 -0.541865 0.000000 0.644573 0.000000
-0.541865 0.000000 0.000000 0.000000 -0.827294 0.000000
0.644573 0.000000 -0.827294 0.000000 0.000000 0.000000
0.000000 0.000000 0.976923 0.000000 0.253082 0.000000
0.976923 0.000000 0.000000 0.000000 -0.612461 0.000000
0.253082 0.000000 -0.612461 0.000000 0.000000 0.000000
2
0.000000 0.000000 0.541865 0.000000 -0.644573 0.000000
0.541865 0.000000 0.000000 0.000000 0.827294 0.000000
-0.644573 0.000000 0.827294 0.000000 0.000000 0.000000
0.000000 0.000000 -0.976923 0.000000 -0.253082 0.000000
-0.976923 0.000000 0.000000 0.000000 0.612461 0.000000
-0.253082 0.000000 0.612461 0.000000 0.000000 0.000000
1
0.000000 0.000000 1.010787 0.000000 0.569269 0.000000
1.010787 0.000000 0.000000 0.000000 -0.218513 0.000000
0.569269 0.000000 -0.218513 0.000000 0.000000 0.000000
0.000000 0.000000 -0.383714 0.000000 -0.673482 0.000000
-0.383714 0.000000 0.000000 0.000000 -0.890350 0.000000
-0.673482 0.000000 -0.890350 0.000000 0.000000 0.000000
2
0.000000 0.000000 -1.010787 0.000000 -0.569269 0.000000
-1.010787 0.000000 0.000000 0.000000 0.218513 0.000000
-0.569269 0.000000 0.218513 0.000000 0.000000 0.000000
0.000000 0.000000 0.383714 0.000000 0.673482 0.000000
0.383714 0.000000 0.000000 0.000000 0.890350 0.000000
0.673482 0.000000 0.890350 0.000000 0.000000 0.000000
1
0.000000 0.000000 0.279639 0.000000 -0.808681 0.000000
0.279639 0.000000 0.000000 0.000000 -0.813230 0.000000
-0.808681 0.000000 -0.813230 0.000000 0.000000 0.000000
0.000000 0.000000 -0.540299 0.000000 0.935900 0.000000
-0.540299 0.000000 0.000000 0.000000 -0.475085 0.000000
0.935900 0.000000 -0.475085 0.000000 0.000000 0.000000
2
0.000000 0.000000 -0.279639 0.000000 0.808681 0.000000
-0.279639 0.000000 0.000000 0.000000 0.813230 0.000000
0.808681 0.000000 0.813230 0.000000 0.000000 0.000000
drhod2v cpu time: 1.76 sec Total time: 655.62 sec
0.000000 0.000000 0.540299 0.000000 -0.935900 0.000000
0.540299 0.000000 0.000000 0.000000 0.475085 0.000000
-0.935900 0.000000 0.475085 0.000000 0.000000 0.000000
drhod2v cpu time: 2.37 sec Total time: 652.35 sec
Calculating the matrix elements <psi |d^3v |psi>
calling d3vrho
d3vrho cpu time: 0.50 sec Total time: 656.12 sec
d3vrho cpu time: 0.64 sec Total time: 652.99 sec
Calculating the Ewald contribution
calling d3ionq
Alpha used in Ewald sum = 1.0000
d3ionq cpu time: 0.04 sec Total time: 656.16 sec
d3ionq cpu time: 0.04 sec Total time: 653.03 sec
Calculating the valence contribution
calling d3_valence
d3_valence cpu time: 0.00 sec Total time: 656.16 sec
d3_valence cpu time: 0.00 sec Total time: 653.03 sec
calling drho_cc(+1)
drho_cc(+1) cpu time: 0.00 sec Total time: 656.16 sec
drho_cc(+1) cpu time: 0.00 sec Total time: 653.03 sec
Calculating the exchange-correlation contribution
calling d3_exc
d3_exc cpu time: 0.06 sec Total time: 656.22 sec
d3_exc cpu time: 0.13 sec Total time: 653.16 sec
Calculating the core-correction contribution
calling d3dyn_cc
d3dyn_cc cpu time: 0.00 sec Total time: 656.22 sec
d3dyn_cc cpu time: 0.00 sec Total time: 653.16 sec
Symmetrizing and writing the tensor to disc
@ -317,32 +316,32 @@
1 0.000000000 0.000000000 1.000000000
2 1.000000000 0.000000000 0.000000000
3 0.000000000 1.000000000 0.000000000
d3matrix cpu time: 0.02 sec Total time: 656.24 sec
d3matrix cpu time: 0.02 sec Total time: 653.18 sec
D3TOTEN : 10m56.24s CPU time, 11m 1.60s wall time
D3TOTEN : 10m53.18s CPU time, 11m 7.90s wall time
d3_setup : 0.00s CPU
phq_init : 0.13s CPU
phq_init : 0.15s CPU
solve_linter : 631.77s CPU ( 7 calls, 90.253 s avg)
ortho : 0.10s CPU ( 360 calls, 0.000 s avg)
cgsolve : 627.56s CPU ( 360 calls, 1.743 s avg)
symdvscf : 0.20s CPU ( 3 calls, 0.067 s avg)
solve_linter : 627.74s CPU ( 7 calls, 89.677 s avg)
ortho : 0.08s CPU ( 360 calls, 0.000 s avg)
cgsolve : 623.33s CPU ( 360 calls, 1.731 s avg)
symdvscf : 0.19s CPU ( 3 calls, 0.063 s avg)
cgsolve : 627.56s CPU ( 360 calls, 1.743 s avg)
ch_psi : 613.24s CPU ( 62729 calls, 0.010 s avg)
cgsolve : 623.33s CPU ( 360 calls, 1.731 s avg)
ch_psi : 609.71s CPU ( 62544 calls, 0.010 s avg)
ch_psi : 613.24s CPU ( 62729 calls, 0.010 s avg)
h_psiq : 591.58s CPU ( 62729 calls, 0.009 s avg)
last : 20.17s CPU ( 62729 calls, 0.000 s avg)
ch_psi : 609.71s CPU ( 62544 calls, 0.010 s avg)
h_psiq : 593.28s CPU ( 62544 calls, 0.009 s avg)
last : 15.13s CPU ( 62544 calls, 0.000 s avg)
h_psiq : 591.58s CPU ( 62729 calls, 0.009 s avg)
firstfft : 286.57s CPU ( 230014 calls, 0.001 s avg)
secondfft : 263.19s CPU ( 230014 calls, 0.001 s avg)
h_psiq : 593.28s CPU ( 62544 calls, 0.009 s avg)
firstfft : 273.29s CPU ( 229494 calls, 0.001 s avg)
secondfft : 276.21s CPU ( 229494 calls, 0.001 s avg)
General routines
ccalbec : 10.83s CPU ( 125538 calls, 0.000 s avg)
cft3 : 2.75s CPU ( 1504 calls, 0.002 s avg)
cft3s : 543.84s CPU ( 474428 calls, 0.001 s avg)
davcio : 0.05s CPU ( 22838 calls, 0.000 s avg)
ccalbec : 11.54s CPU ( 125168 calls, 0.000 s avg)
cft3 : 2.81s CPU ( 1504 calls, 0.002 s avg)
cft3s : 545.73s CPU ( 473388 calls, 0.001 s avg)
davcio : 0.09s CPU ( 22838 calls, 0.000 s avg)

85
examples/example14/reference/si.nscf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3:24:30
Program PWSCF v.3.2cvs starts ...
Today is 31Jul2007 at 3:35:34
Ultrasoft (Vanderbilt) Pseudopotentials
@ -15,12 +15,15 @@
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 96.0000 Ry
convergence threshold = 1.0E-08
beta = 0.7000
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -35,8 +38,11 @@
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0
(in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
PseudoPot. # 1 for Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
@ -95,21 +101,33 @@
G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24)
nbndx = 16 nbnd = 4 natomwfc = 8 npwx = 534
nelec = 8.00 nkb = 8 ngl = 86
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.03 Mb ( 534, 4)
NL pseudopotentials 0.07 Mb ( 534, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 4279)
G-vector shells 0.00 Mb ( 86)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.13 Mb ( 534, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
The potential is recalculated from file :
si.save/charge-density.xml
Starting wfc are atomic
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 1.01 secs
total cpu time spent up to now is 0.12 secs
per-process dynamical memory: 1.7 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 11.9
total cpu time spent up to now is 6.03 secs
total cpu time spent up to now is 6.11 secs
End of band structure calculation
@ -275,42 +293,41 @@
Writing output data file si.save
PWSCF : 6.42s CPU time, 6.60s wall time
PWSCF : 6.22s CPU time, 6.91s wall time
init_run : 1.00s CPU
electrons : 5.02s CPU
init_run : 0.11s CPU
electrons : 5.99s CPU
electrons : 5.02s CPU
c_bands : 5.02s CPU
sum_band : 0.25s CPU
electrons : 5.99s CPU
c_bands : 5.99s CPU
v_of_rho : 0.01s CPU
v_h : 0.00s CPU
v_xc : 0.01s CPU
c_bands : 5.02s CPU
init_us_2 : 0.06s CPU ( 120 calls, 0.000 s avg)
cegterg : 4.98s CPU ( 40 calls, 0.124 s avg)
c_bands : 5.99s CPU
init_us_2 : 0.03s CPU ( 40 calls, 0.001 s avg)
cegterg : 5.11s CPU ( 40 calls, 0.128 s avg)
sum_band : 0.25s CPU
wfcrot : 0.88s CPU ( 40 calls, 0.022 s avg)
cegterg : 4.98s CPU ( 40 calls, 0.124 s avg)
h_psi : 5.37s CPU ( 556 calls, 0.010 s avg)
g_psi : 0.08s CPU ( 476 calls, 0.000 s avg)
diaghg : 0.12s CPU ( 516 calls, 0.000 s avg)
update : 0.08s CPU ( 476 calls, 0.000 s avg)
last : 0.05s CPU ( 158 calls, 0.000 s avg)
wfcrot : 0.83s CPU ( 40 calls, 0.021 s avg)
cegterg : 5.11s CPU ( 40 calls, 0.128 s avg)
h_psi : 5.32s CPU ( 556 calls, 0.010 s avg)
g_psi : 0.05s CPU ( 476 calls, 0.000 s avg)
overlap : 0.08s CPU ( 476 calls, 0.000 s avg)
diaghg : 0.11s CPU ( 516 calls, 0.000 s avg)
update : 0.22s CPU ( 476 calls, 0.000 s avg)
last : 0.12s CPU ( 158 calls, 0.001 s avg)
h_psi : 5.37s CPU ( 556 calls, 0.010 s avg)
h_psi : 5.32s CPU ( 556 calls, 0.010 s avg)
init : 0.01s CPU ( 556 calls, 0.000 s avg)
firstfft : 2.64s CPU ( 2084 calls, 0.001 s avg)
secondfft : 2.37s CPU ( 2084 calls, 0.001 s avg)
add_vuspsi : 0.03s CPU ( 556 calls, 0.000 s avg)
firstfft : 2.26s CPU ( 2084 calls, 0.001 s avg)
secondfft : 2.72s CPU ( 2084 calls, 0.001 s avg)
add_vuspsi : 0.07s CPU ( 556 calls, 0.000 s avg)
General routines
ccalbec : 0.09s CPU ( 556 calls, 0.000 s avg)
ccalbec : 0.06s CPU ( 556 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 3 calls, 0.000 s avg)
cft3s : 5.06s CPU ( 4328 calls, 0.001 s avg)
davcio : 0.00s CPU ( 160 calls, 0.000 s avg)
cft3s : 4.80s CPU ( 4168 calls, 0.001 s avg)
davcio : 0.00s CPU ( 40 calls, 0.000 s avg)

126
examples/example14/reference/si.phG.out
View File

@ -1,17 +1,12 @@
Program PHONON v.3.2 starts ...
Today is 8Nov2006 at 3:22:16
Program PHONON v.3.2cvs starts ...
Today is 31Jul2007 at 3:33: 0
Ultrasoft (Vanderbilt) Pseudopotentials
nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 534
nelec = 8.00 nkb = 8 ngl = 86
WRITING PATTERNS TO FILE si.drho_G.pat
crystal is
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
@ -22,6 +17,8 @@
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
@ -65,8 +62,11 @@
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
pseudo 1 is Si zval = 4.0 lmax= 1 lloc= 0
(in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
PseudoPot. # 1 for Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Atomic displacements:
@ -75,7 +75,7 @@
Representation 1 3 modes - To be done
Representation 2 3 modes - To be done
PHONON : 0.63s CPU time, 0.68s wall time
PHONON : 0.67s CPU time, 1.03s wall time
Alpha used in Ewald sum = 1.0000
@ -85,17 +85,17 @@
Self-consistent Calculation
iter # 1 total cpu time : 3.4 secs av.it.: 5.0
iter # 1 total cpu time : 3.5 secs av.it.: 5.0
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-06
iter # 2 total cpu time : 7.7 secs av.it.: 10.1
iter # 2 total cpu time : 7.8 secs av.it.: 10.2
thresh= 0.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-08
iter # 3 total cpu time : 12.1 secs av.it.: 9.9
iter # 3 total cpu time : 12.1 secs av.it.: 10.0
thresh= 0.446E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-10
iter # 4 total cpu time : 16.2 secs av.it.: 9.4
thresh= 0.497E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.193E-13
iter # 4 total cpu time : 16.2 secs av.it.: 9.6
thresh= 0.497E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.196E-13
End of self-consistent calculation
@ -106,17 +106,17 @@
Self-consistent Calculation
iter # 1 total cpu time : 19.0 secs av.it.: 5.0
iter # 1 total cpu time : 19.0 secs av.it.: 5.1
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.779E-07
iter # 2 total cpu time : 23.3 secs av.it.: 10.2
thresh= 0.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-08
iter # 2 total cpu time : 23.4 secs av.it.: 10.2
thresh= 0.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.287E-08
iter # 3 total cpu time : 27.7 secs av.it.: 10.2
thresh= 0.535E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.313E-10
iter # 3 total cpu time : 27.8 secs av.it.: 10.1
thresh= 0.536E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.313E-10
iter # 4 total cpu time : 31.9 secs av.it.: 9.9
thresh= 0.559E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.622E-13
iter # 4 total cpu time : 32.1 secs av.it.: 9.9
thresh= 0.560E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.600E-13
End of self-consistent calculation
@ -131,41 +131,41 @@
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = 0.476348 [THz] = 15.889374 [cm-1]
omega( 2) = 0.476348 [THz] = 15.889374 [cm-1]
omega( 3) = 0.476348 [THz] = 15.889374 [cm-1]
omega( 4) = 15.270766 [THz] = 509.381298 [cm-1]
omega( 5) = 15.270766 [THz] = 509.381298 [cm-1]
omega( 6) = 15.270766 [THz] = 509.381298 [cm-1]
omega( 1) = 0.471272 [THz] = 15.720033 [cm-1]
omega( 2) = 0.471272 [THz] = 15.720033 [cm-1]
omega( 3) = 0.471272 [THz] = 15.720033 [cm-1]
omega( 4) = 15.270724 [THz] = 509.379910 [cm-1]
omega( 5) = 15.270724 [THz] = 509.379910 [cm-1]
omega( 6) = 15.270724 [THz] = 509.379910 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
omega( 1 - 3) = 15.88937 [cm-1] --> T_1u G_15 G_4-
omega( 4 - 6) = 509.38130 [cm-1] --> T_2g G_25' G_5+
omega( 1 - 3) = 15.7 [cm-1] --> T_1u G_15 G_4- I
omega( 4 - 6) = 509.4 [cm-1] --> T_2g G_25' G_5+ R
**************************************************************************
Calling punch_plot_ph
Writing on file si.drho_G
PHONON : 32.50s CPU time, 33.99s wall time
PHONON : 32.71s CPU time, 38.95s wall time
INITIALIZATION:
phq_setup : 0.02s CPU
phq_init : 0.13s CPU
phq_init : 0.12s CPU
phq_init : 0.13s CPU
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
phq_init : 0.12s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.03s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.03s CPU
phqscf : 31.25s CPU
phqscf : 31.44s CPU
dynmatrix : 0.02s CPU
phqscf : 31.25s CPU
solve_linter : 31.18s CPU ( 2 calls, 15.590 s avg)
phqscf : 31.44s CPU
solve_linter : 31.37s CPU ( 2 calls, 15.685 s avg)
drhodv : 0.07s CPU ( 2 calls, 0.035 s avg)
dynmat0 : 0.03s CPU
@ -174,41 +174,41 @@
dynmat_us : 0.02s CPU
phqscf : 31.25s CPU
solve_linter : 31.18s CPU ( 2 calls, 15.590 s avg)
phqscf : 31.44s CPU
solve_linter : 31.37s CPU ( 2 calls, 15.685 s avg)
solve_linter : 31.18s CPU ( 2 calls, 15.590 s avg)
dvqpsi_us : 0.79s CPU ( 60 calls, 0.013 s avg)
ortho : 0.06s CPU ( 240 calls, 0.000 s avg)
cgsolve : 23.44s CPU ( 240 calls, 0.098 s avg)
incdrhoscf : 2.43s CPU ( 240 calls, 0.010 s avg)
vpsifft : 1.80s CPU ( 180 calls, 0.010 s avg)
dv_of_drho : 0.17s CPU ( 24 calls, 0.007 s avg)
mix_pot : 0.06s CPU ( 8 calls, 0.008 s avg)
symdvscf : 2.87s CPU ( 10 calls, 0.287 s avg)
solve_linter : 31.37s CPU ( 2 calls, 15.685 s avg)
dvqpsi_us : 0.75s CPU ( 60 calls, 0.012 s avg)
ortho : 0.05s CPU ( 240 calls, 0.000 s avg)
cgsolve : 23.59s CPU ( 240 calls, 0.098 s avg)
incdrhoscf : 2.65s CPU ( 240 calls, 0.011 s avg)
vpsifft : 1.79s CPU ( 180 calls, 0.010 s avg)
dv_of_drho : 0.18s CPU ( 24 calls, 0.007 s avg)
mix_pot : 0.05s CPU ( 8 calls, 0.006 s avg)
symdvscf : 2.78s CPU ( 10 calls, 0.278 s avg)
dvqpsi_us : 0.79s CPU ( 60 calls, 0.013 s avg)
dvqpsi_us_on : 0.06s CPU ( 60 calls, 0.001 s avg)
dvqpsi_us : 0.75s CPU ( 60 calls, 0.012 s avg)
dvqpsi_us_on : 0.04s CPU ( 60 calls, 0.001 s avg)
cgsolve : 23.44s CPU ( 240 calls, 0.098 s avg)
ch_psi : 23.05s CPU ( 2352 calls, 0.010 s avg)
cgsolve : 23.59s CPU ( 240 calls, 0.098 s avg)
ch_psi : 23.00s CPU ( 2360 calls, 0.010 s avg)
ch_psi : 23.05s CPU ( 2352 calls, 0.010 s avg)
h_psiq : 22.42s CPU ( 2352 calls, 0.010 s avg)
last : 0.57s CPU ( 2352 calls, 0.000 s avg)
ch_psi : 23.00s CPU ( 2360 calls, 0.010 s avg)
h_psiq : 21.98s CPU ( 2360 calls, 0.009 s avg)
last : 0.96s CPU ( 2360 calls, 0.000 s avg)
h_psiq : 22.42s CPU ( 2352 calls, 0.010 s avg)
firstfft : 10.28s CPU ( 8721 calls, 0.001 s avg)
secondfft : 10.54s CPU ( 8721 calls, 0.001 s avg)
add_vuspsi : 0.47s CPU ( 2352 calls, 0.000 s avg)
h_psiq : 21.98s CPU ( 2360 calls, 0.009 s avg)
firstfft : 10.35s CPU ( 8783 calls, 0.001 s avg)
secondfft : 9.96s CPU ( 8783 calls, 0.001 s avg)
add_vuspsi : 0.51s CPU ( 2360 calls, 0.000 s avg)
incdrhoscf : 2.43s CPU ( 240 calls, 0.010 s avg)
incdrhoscf : 2.65s CPU ( 240 calls, 0.011 s avg)
General routines
ccalbec : 0.47s CPU ( 5284 calls, 0.000 s avg)
ccalbec : 0.44s CPU ( 5300 calls, 0.000 s avg)
cft3 : 0.14s CPU ( 76 calls, 0.002 s avg)
cft3s : 23.97s CPU ( 21354 calls, 0.001 s avg)
davcio : 0.01s CPU ( 882 calls, 0.000 s avg)
cft3s : 23.86s CPU ( 21478 calls, 0.001 s avg)
davcio : 0.02s CPU ( 882 calls, 0.000 s avg)
write_rec : 0.00s CPU ( 8 calls, 0.000 s avg)

140
examples/example14/reference/si.phX.out
View File

@ -1,17 +1,12 @@
Program PHONON v.3.2 starts ...
Today is 8Nov2006 at 3:24:37
Program PHONON v.3.2cvs starts ...
Today is 31Jul2007 at 3:35:40
Ultrasoft (Vanderbilt) Pseudopotentials
nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 534
nelec = 8.00 nkb = 8 ngl = 86
WRITING PATTERNS TO FILE si.drho_X.pat
crystal is
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
@ -22,6 +17,8 @@
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
@ -95,8 +92,11 @@
k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.1250000
k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000
pseudo 1 is Si zval = 4.0 lmax= 1 lloc= 0
(in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
PseudoPot. # 1 for Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Atomic displacements:
@ -107,7 +107,7 @@
Representation 2 2 modes - To be done
Representation 3 2 modes - To be done
PHONON : 0.86s CPU time, 0.94s wall time
PHONON : 0.80s CPU time, 1.14s wall time
Alpha used in Ewald sum = 1.0000
@ -117,23 +117,23 @@
Self-consistent Calculation
iter # 1 total cpu time : 4.8 secs av.it.: 5.7
iter # 1 total cpu time : 4.6 secs av.it.: 5.7
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-04
iter # 2 total cpu time : 10.2 secs av.it.: 9.7
iter # 2 total cpu time : 9.9 secs av.it.: 9.7
thresh= 0.329E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-04
iter # 3 total cpu time : 15.4 secs av.it.: 8.8
thresh= 0.385E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.297E-08
iter # 3 total cpu time : 15.0 secs av.it.: 8.8
thresh= 0.385E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-08
iter # 4 total cpu time : 20.8 secs av.it.: 9.5
thresh= 0.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-10
iter # 4 total cpu time : 20.4 secs av.it.: 9.5
thresh= 0.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-10
iter # 5 total cpu time : 26.0 secs av.it.: 9.2
iter # 5 total cpu time : 25.6 secs av.it.: 9.2
thresh= 0.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-11
iter # 6 total cpu time : 31.3 secs av.it.: 9.0
thresh= 0.117E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.477E-14
iter # 6 total cpu time : 30.7 secs av.it.: 9.0
thresh= 0.118E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.476E-14
End of self-consistent calculation
@ -144,20 +144,20 @@
Self-consistent Calculation
iter # 1 total cpu time : 35.0 secs av.it.: 5.7
iter # 1 total cpu time : 34.5 secs av.it.: 5.5
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-05
iter # 2 total cpu time : 40.6 secs av.it.: 9.8
iter # 2 total cpu time : 39.9 secs av.it.: 9.7
thresh= 0.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.636E-06
iter # 3 total cpu time : 45.9 secs av.it.: 9.4
iter # 3 total cpu time : 45.1 secs av.it.: 9.2
thresh= 0.798E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-09
iter # 4 total cpu time : 51.2 secs av.it.: 9.2
iter # 4 total cpu time : 50.3 secs av.it.: 9.1
thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-11
iter # 5 total cpu time : 56.5 secs av.it.: 9.3
thresh= 0.101E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-14
iter # 5 total cpu time : 55.6 secs av.it.: 9.2
thresh= 0.101E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.297E-14
End of self-consistent calculation
@ -168,17 +168,17 @@
Self-consistent Calculation
iter # 1 total cpu time : 59.7 secs av.it.: 4.7
iter # 1 total cpu time : 58.7 secs av.it.: 4.2
thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-08
iter # 2 total cpu time : 65.3 secs av.it.: 9.8
thresh= 0.870E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-09
iter # 2 total cpu time : 64.0 secs av.it.: 9.5
thresh= 0.871E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.388E-09
iter # 3 total cpu time : 70.6 secs av.it.: 9.2
thresh= 0.197E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-10
iter # 3 total cpu time : 69.2 secs av.it.: 8.9
thresh= 0.197E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.129E-10
iter # 4 total cpu time : 75.8 secs av.it.: 9.2
thresh= 0.360E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-13
iter # 4 total cpu time : 74.2 secs av.it.: 8.8
thresh= 0.360E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-13
End of self-consistent calculation
@ -195,35 +195,35 @@
q = ( 0.000000000 0.000000000 1.000000000 )
**************************************************************************
omega( 1) = 4.245076 [THz] = 141.601431 [cm-1]
omega( 2) = 4.245076 [THz] = 141.601431 [cm-1]
omega( 3) = 12.229441 [THz] = 407.932957 [cm-1]
omega( 4) = 12.229441 [THz] = 407.932957 [cm-1]
omega( 5) = 13.711466 [THz] = 457.368313 [cm-1]
omega( 6) = 13.711466 [THz] = 457.368313 [cm-1]
omega( 1) = 4.245028 [THz] = 141.599824 [cm-1]
omega( 2) = 4.245028 [THz] = 141.599824 [cm-1]
omega( 3) = 12.229440 [THz] = 407.932904 [cm-1]
omega( 4) = 12.229440 [THz] = 407.932904 [cm-1]
omega( 5) = 13.711472 [THz] = 457.368505 [cm-1]
omega( 6) = 13.711472 [THz] = 457.368505 [cm-1]
**************************************************************************
Calling punch_plot_ph
Writing on file si.drho_X
PHONON : 1m16.10s CPU time, 1m18.72s wall time
PHONON : 1m14.47s CPU time, 1m25.59s wall time
INITIALIZATION:
phq_setup : 0.00s CPU
phq_init : 0.14s CPU
phq_init : 0.14s CPU
init_vloc : 0.01s CPU ( 2 calls, 0.005 s avg)
init_us_1 : 0.03s CPU
init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg)
init_us_1 : 0.04s CPU
DYNAMICAL MATRIX:
dynmat0 : 0.05s CPU
phqscf : 74.97s CPU
phqscf : 73.37s CPU
dynmatrix : 0.02s CPU
phqscf : 74.97s CPU
solve_linter : 74.86s CPU ( 3 calls, 24.953 s avg)
drhodv : 0.11s CPU ( 3 calls, 0.037 s avg)
phqscf : 73.37s CPU
solve_linter : 73.25s CPU ( 3 calls, 24.417 s avg)
drhodv : 0.12s CPU ( 3 calls, 0.040 s avg)
dynmat0 : 0.05s CPU
dynmat_us : 0.04s CPU
@ -231,41 +231,41 @@
dynmat_us : 0.04s CPU
phqscf : 74.97s CPU
solve_linter : 74.86s CPU ( 3 calls, 24.953 s avg)
phqscf : 73.37s CPU
solve_linter : 73.25s CPU ( 3 calls, 24.417 s avg)
solve_linter : 74.86s CPU ( 3 calls, 24.953 s avg)
solve_linter : 73.25s CPU ( 3 calls, 24.417 s avg)
dvqpsi_us : 1.53s CPU ( 120 calls, 0.013 s avg)
ortho : 0.14s CPU ( 600 calls, 0.000 s avg)
cgsolve : 60.21s CPU ( 600 calls, 0.100 s avg)
incdrhoscf : 6.46s CPU ( 600 calls, 0.011 s avg)
vpsifft : 5.04s CPU ( 480 calls, 0.010 s avg)
dv_of_drho : 0.23s CPU ( 30 calls, 0.008 s avg)
mix_pot : 0.07s CPU ( 15 calls, 0.005 s avg)
symdvscf : 1.10s CPU ( 18 calls, 0.061 s avg)
ortho : 0.18s CPU ( 600 calls, 0.000 s avg)
cgsolve : 57.87s CPU ( 600 calls, 0.096 s avg)
incdrhoscf : 7.14s CPU ( 600 calls, 0.012 s avg)
vpsifft : 5.04s CPU ( 480 calls, 0.011 s avg)
dv_of_drho : 0.21s CPU ( 30 calls, 0.007 s avg)
mix_pot : 0.04s CPU ( 15 calls, 0.003 s avg)
symdvscf : 1.13s CPU ( 18 calls, 0.063 s avg)
dvqpsi_us : 1.53s CPU ( 120 calls, 0.013 s avg)
dvqpsi_us_on : 0.03s CPU ( 120 calls, 0.000 s avg)
dvqpsi_us_on : 0.04s CPU ( 120 calls, 0.000 s avg)
cgsolve : 60.21s CPU ( 600 calls, 0.100 s avg)
ch_psi : 59.12s CPU ( 5788 calls, 0.010 s avg)
cgsolve : 57.87s CPU ( 600 calls, 0.096 s avg)
ch_psi : 56.74s CPU ( 5735 calls, 0.010 s avg)
ch_psi : 59.12s CPU ( 5788 calls, 0.010 s avg)
h_psiq : 57.31s CPU ( 5788 calls, 0.010 s avg)
last : 1.63s CPU ( 5788 calls, 0.000 s avg)
ch_psi : 56.74s CPU ( 5735 calls, 0.010 s avg)
h_psiq : 54.45s CPU ( 5735 calls, 0.009 s avg)
last : 2.13s CPU ( 5735 calls, 0.000 s avg)
h_psiq : 57.31s CPU ( 5788 calls, 0.010 s avg)
firstfft : 26.55s CPU ( 21372 calls, 0.001 s avg)
secondfft : 26.84s CPU ( 21372 calls, 0.001 s avg)
add_vuspsi : 1.12s CPU ( 5788 calls, 0.000 s avg)
h_psiq : 54.45s CPU ( 5735 calls, 0.009 s avg)
firstfft : 25.90s CPU ( 21038 calls, 0.001 s avg)
secondfft : 24.79s CPU ( 21038 calls, 0.001 s avg)
add_vuspsi : 1.28s CPU ( 5735 calls, 0.000 s avg)
incdrhoscf : 6.46s CPU ( 600 calls, 0.011 s avg)
incdrhoscf : 7.14s CPU ( 600 calls, 0.012 s avg)
General routines
ccalbec : 1.32s CPU ( 12856 calls, 0.000 s avg)
cft3 : 0.21s CPU ( 94 calls, 0.002 s avg)
cft3s : 62.17s CPU ( 52482 calls, 0.001 s avg)
davcio : 0.04s CPU ( 2556 calls, 0.000 s avg)
ccalbec : 1.34s CPU ( 12750 calls, 0.000 s avg)
cft3 : 0.20s CPU ( 94 calls, 0.002 s avg)
cft3s : 59.79s CPU ( 51814 calls, 0.001 s avg)
davcio : 0.06s CPU ( 2556 calls, 0.000 s avg)
write_rec : 0.00s CPU ( 15 calls, 0.000 s avg)

106
examples/example14/reference/si.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2 starts ...
Today is 8Nov2006 at 3:22:13
Program PWSCF v.3.2cvs starts ...
Today is 31Jul2007 at 3:32:55
Ultrasoft (Vanderbilt) Pseudopotentials
@ -15,12 +15,15 @@
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 96.0000 Ry
convergence threshold = 1.0E-08
beta = 0.7000
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -35,8 +38,11 @@
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0
(in numerical form: 431 grid points, xmin = 0.00, dx = 0.0000)
PseudoPot. # 1 for Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
@ -65,15 +71,26 @@
G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24)
nbndx = 16 nbnd = 4 natomwfc = 8 npwx = 534
nelec = 8.00 nkb = 8 ngl = 86
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.03 Mb ( 534, 4)
NL pseudopotentials 0.07 Mb ( 534, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 4279)
G-vector shells 0.00 Mb ( 86)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.13 Mb ( 534, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are atomic
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.33 secs
total cpu time spent up to now is 0.34 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
@ -85,9 +102,9 @@
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.88E-03, avg # of iterations = 1.0
ethr = 7.88E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.02 secs
total cpu time spent up to now is 1.00 secs
total energy = -15.84726260 Ry
Harris-Foulkes estimate = -16.08290379 Ry
@ -97,7 +114,7 @@
Davidson diagonalization with overlap
ethr = 7.73E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.31 secs
total cpu time spent up to now is 1.29 secs
total energy = -15.85036021 Ry
Harris-Foulkes estimate = -15.85065771 Ry
@ -107,7 +124,7 @@
Davidson diagonalization with overlap
ethr = 2.69E-05, avg # of iterations = 2.5
total cpu time spent up to now is 1.68 secs
total cpu time spent up to now is 1.67 secs
total energy = -15.85079920 Ry
Harris-Foulkes estimate = -15.85083148 Ry
@ -117,7 +134,7 @@
Davidson diagonalization with overlap
ethr = 9.11E-07, avg # of iterations = 2.2
total cpu time spent up to now is 2.11 secs
total cpu time spent up to now is 2.05 secs
total energy = -15.85081676 Ry
Harris-Foulkes estimate = -15.85082023 Ry
@ -127,7 +144,7 @@
Davidson diagonalization with overlap
ethr = 9.24E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.52 secs
total cpu time spent up to now is 2.43 secs
total energy = -15.85081790 Ry
Harris-Foulkes estimate = -15.85081794 Ry
@ -137,7 +154,7 @@
Davidson diagonalization with overlap
ethr = 1.09E-09, avg # of iterations = 2.5
total cpu time spent up to now is 2.97 secs
total cpu time spent up to now is 2.85 secs
End of self-consistent calculation
@ -212,45 +229,46 @@
Writing output data file si.save
PWSCF : 3.17s CPU time, 3.41s wall time
PWSCF : 2.99s CPU time, 5.72s wall time
init_run : 0.32s CPU
electrons : 2.64s CPU
init_run : 0.33s CPU
electrons : 2.51s CPU
forces : 0.02s CPU
stress : 0.08s CPU
stress : 0.07s CPU
electrons : 2.64s CPU
c_bands : 2.15s CPU ( 7 calls, 0.307 s avg)
sum_band : 0.42s CPU ( 7 calls, 0.060 s avg)
v_of_rho : 0.05s CPU ( 7 calls, 0.007 s avg)
electrons : 2.51s CPU
c_bands : 2.01s CPU ( 7 calls, 0.287 s avg)
sum_band : 0.44s CPU ( 7 calls, 0.063 s avg)
v_of_rho : 0.04s CPU ( 7 calls, 0.006 s avg)
v_h : 0.02s CPU ( 7 calls, 0.003 s avg)
v_xc : 0.03s CPU ( 7 calls, 0.004 s avg)
mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg)
v_xc : 0.02s CPU ( 7 calls, 0.003 s avg)
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
c_bands : 2.15s CPU ( 7 calls, 0.307 s avg)
init_us_2 : 0.07s CPU ( 170 calls, 0.000 s avg)
cegterg : 2.09s CPU ( 70 calls, 0.030 s avg)
c_bands : 2.01s CPU ( 7 calls, 0.287 s avg)
init_us_2 : 0.11s CPU ( 170 calls, 0.001 s avg)
cegterg : 1.97s CPU ( 70 calls, 0.028 s avg)
sum_band : 0.42s CPU ( 7 calls, 0.060 s avg)
sum_band : 0.44s CPU ( 7 calls, 0.063 s avg)
wfcrot : 0.22s CPU ( 10 calls, 0.022 s avg)
cegterg : 2.09s CPU ( 70 calls, 0.030 s avg)
h_psi : 2.18s CPU ( 212 calls, 0.010 s avg)
g_psi : 0.02s CPU ( 132 calls, 0.000 s avg)
diaghg : 0.03s CPU ( 192 calls, 0.000 s avg)
update : 0.02s CPU ( 132 calls, 0.000 s avg)
last : 0.01s CPU ( 71 calls, 0.000 s avg)
wfcrot : 0.20s CPU ( 10 calls, 0.020 s avg)
cegterg : 1.97s CPU ( 70 calls, 0.028 s avg)
h_psi : 2.06s CPU ( 212 calls, 0.010 s avg)
g_psi : 0.00s CPU ( 132 calls, 0.000 s avg)
overlap : 0.04s CPU ( 132 calls, 0.000 s avg)
diaghg : 0.02s CPU ( 192 calls, 0.000 s avg)
update : 0.03s CPU ( 132 calls, 0.000 s avg)
last : 0.00s CPU ( 71 calls, 0.000 s avg)
h_psi : 2.18s CPU ( 212 calls, 0.010 s avg)
init : 0.00s CPU ( 212 calls, 0.000 s avg)
firstfft : 1.04s CPU ( 836 calls, 0.001 s avg)
secondfft : 1.00s CPU ( 836 calls, 0.001 s avg)
add_vuspsi : 0.04s CPU ( 212 calls, 0.000 s avg)
h_psi : 2.06s CPU ( 212 calls, 0.010 s avg)
init : 0.02s CPU ( 212 calls, 0.000 s avg)
firstfft : 0.93s CPU ( 836 calls, 0.001 s avg)
secondfft : 0.96s CPU ( 836 calls, 0.001 s avg)
add_vuspsi : 0.03s CPU ( 212 calls, 0.000 s avg)
General routines
ccalbec : 0.03s CPU ( 232 calls, 0.000 s avg)
ccalbec : 0.01s CPU ( 232 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 27 calls, 0.001 s avg)
cft3s : 2.19s CPU ( 1952 calls, 0.001 s avg)
cft3s : 2.13s CPU ( 1952 calls, 0.001 s avg)
davcio : 0.01s CPU ( 240 calls, 0.000 s avg)

8
examples/example16/reference/AlAs110.pp_stm+.out
View File

@ -1,9 +1,6 @@
Program POST-PROC v.3.2cvs starts ...
Today is 3Apr2007 at 3:57:11
nbndx = 34 nbnd = 34 natomwfc = 91 npwx = 3109
nelec = 56.00 nkb = 56 ngl = 2793
Today is 31Jul2007 at 3:56:32
Calling punch_plot, plot_num = 5
@ -15,9 +12,8 @@
Use the true wfcs
Sample bias = 1.0000 eV
STM: 0.20s cpu time
STM: 0.23s cpu time
Writing data to file AlAsresm+1.0
Reading header from file AlAsresm+1.0
Reading data from file AlAsresm+1.0
Writing data to be plotted to file AlAs110+1.0

8
examples/example16/reference/AlAs110.pp_stm-.out
View File

@ -1,9 +1,6 @@
Program POST-PROC v.3.2cvs starts ...
Today is 3Apr2007 at 3:57: 7
nbndx = 34 nbnd = 34 natomwfc = 91 npwx = 3109
nelec = 56.00 nkb = 56 ngl = 2793
Today is 31Jul2007 at 3:56:28
Calling punch_plot, plot_num = 5
@ -15,9 +12,8 @@
Use the true wfcs
Sample bias = -1.0000 eV
STM: 1.04s cpu time
STM: 1.08s cpu time
Writing data to file AlAsresm-1.0
Reading header from file AlAsresm-1.0
Reading data from file AlAsresm-1.0
Writing data to be plotted to file AlAs110-1.0

75
examples/example16/reference/AlAs110re.nonscf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ...
Today is 3Apr2007 at 3:51:25
Today is 31Jul2007 at 3:52:19
Ultrasoft (Vanderbilt) Pseudopotentials
@ -18,12 +18,15 @@
unit-cell volume = 3472.8750 (a.u.)^3
number of atoms/cell = 14
number of atomic types = 2
number of electrons = 56.00
number of Kohn-Sham states= 34
kinetic-energy cutoff = 14.0000 Ry
charge density cutoff = 56.0000 Ry
convergence threshold = 1.0E-06
beta = 0.7000
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 7.424621 celldm(2)= 1.414214 celldm(3)= 6.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -101,23 +104,33 @@
G cutoff = 78.1946 ( 24607 G-vectors) FFT grid: ( 18, 27,108)
nbndx = 136 nbnd = 34 natomwfc = 91 npwx = 3109
nelec = 56.00 nkb = 56 ngl = 2793
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.61 Mb ( 3109, 34)
NL pseudopotentials 2.66 Mb ( 3109, 56)
Each V/rho on FFT grid 0.80 Mb ( 52488)
Each G-vector array 0.19 Mb ( 24607)
G-vector shells 0.02 Mb ( 2793)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 6.45 Mb ( 3109, 136)
Each subspace H/S matrix 0.28 Mb ( 136, 136)
Each <psi_i|beta_j> matrix 0.03 Mb ( 56, 34)
Arrays for rho mixing 6.41 Mb ( 52488, 8)
The potential is recalculated from file :
AlAs110.save/charge-density.xml
Starting wfc are atomic
Starting wfc are 91 atomic wfcs
total cpu time spent up to now is 0.38 secs
total cpu time spent up to now is 0.41 secs
per-process dynamical memory: 12.7 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 26.6
total cpu time spent up to now is 336.81 secs
total cpu time spent up to now is 243.02 secs
End of band structure calculation
@ -293,41 +306,41 @@
Writing output data file AlAs110.save
PWSCF : 5m36.99s CPU time, 5m42.06s wall time
PWSCF : 4m 3.21s CPU time, 4m 9.25s wall time
init_run : 0.37s CPU
electrons : 336.43s CPU
init_run : 0.39s CPU
electrons : 242.61s CPU
electrons : 336.43s CPU
c_bands : 336.43s CPU
v_of_rho : 0.02s CPU
v_h : 0.01s CPU
electrons : 242.61s CPU
c_bands : 242.61s CPU
v_of_rho : 0.03s CPU
v_h : 0.02s CPU
v_xc : 0.01s CPU
c_bands : 336.43s CPU
c_bands : 242.61s CPU
init_us_2 : 0.11s CPU ( 21 calls, 0.005 s avg)
cegterg : 287.06s CPU ( 42 calls, 6.835 s avg)
cegterg : 201.50s CPU ( 42 calls, 4.798 s avg)
wfcrot : 48.84s CPU ( 21 calls, 2.326 s avg)
cegterg : 287.06s CPU ( 42 calls, 6.835 s avg)
h_psi : 222.36s CPU ( 622 calls, 0.357 s avg)
g_psi : 1.61s CPU ( 559 calls, 0.003 s avg)
overlap : 40.90s CPU ( 559 calls, 0.073 s avg)
diaghg : 10.90s CPU ( 580 calls, 0.019 s avg)
update : 24.47s CPU ( 559 calls, 0.044 s avg)
last : 19.87s CPU ( 105 calls, 0.189 s avg)
wfcrot : 40.59s CPU ( 21 calls, 1.933 s avg)
cegterg : 201.50s CPU ( 42 calls, 4.798 s avg)
h_psi : 196.01s CPU ( 622 calls, 0.315 s avg)
g_psi : 1.59s CPU ( 559 calls, 0.003 s avg)
overlap : 12.74s CPU ( 559 calls, 0.023 s avg)
diaghg : 9.19s CPU ( 580 calls, 0.016 s avg)
update : 11.60s CPU ( 559 calls, 0.021 s avg)
last : 5.85s CPU ( 105 calls, 0.056 s avg)
h_psi : 222.36s CPU ( 622 calls, 0.357 s avg)
init : 0.76s CPU ( 622 calls, 0.001 s avg)
firstfft : 88.36s CPU ( 11025 calls, 0.008 s avg)
secondfft : 85.06s CPU ( 11025 calls, 0.008 s avg)
add_vuspsi : 18.00s CPU ( 622 calls, 0.029 s avg)
h_psi : 196.01s CPU ( 622 calls, 0.315 s avg)
init : 0.74s CPU ( 622 calls, 0.001 s avg)
firstfft : 87.03s CPU ( 11025 calls, 0.008 s avg)
secondfft : 83.58s CPU ( 11025 calls, 0.008 s avg)
add_vuspsi : 6.66s CPU ( 622 calls, 0.011 s avg)
General routines
ccalbec : 17.87s CPU ( 622 calls, 0.029 s avg)
ccalbec : 5.44s CPU ( 622 calls, 0.009 s avg)
cft3 : 0.03s CPU ( 3 calls, 0.010 s avg)
cft3s : 159.90s CPU ( 22050 calls, 0.007 s avg)
cft3s : 156.90s CPU ( 22050 calls, 0.007 s avg)
davcio : 0.00s CPU ( 21 calls, 0.000 s avg)

100
examples/example16/reference/AlAs110re.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ...
Today is 3Apr2007 at 3:48:16
Today is 31Jul2007 at 3:49:42
Ultrasoft (Vanderbilt) Pseudopotentials
@ -18,12 +18,15 @@
unit-cell volume = 3472.8750 (a.u.)^3
number of atoms/cell = 14
number of atomic types = 2
number of electrons = 56.00
number of Kohn-Sham states= 28
kinetic-energy cutoff = 14.0000 Ry
charge density cutoff = 56.0000 Ry
convergence threshold = 1.0E-06
beta = 0.7000
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 7.424621 celldm(2)= 1.414214 celldm(3)= 6.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
@ -88,8 +91,17 @@
G cutoff = 78.1946 ( 24607 G-vectors) FFT grid: ( 18, 27,108)
nbndx = 112 nbnd = 28 natomwfc = 91 npwx = 3109
nelec = 56.00 nkb = 56 ngl = 2793
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.33 Mb ( 3109, 28)
NL pseudopotentials 2.66 Mb ( 3109, 56)
Each V/rho on FFT grid 0.80 Mb ( 52488)
Each G-vector array 0.19 Mb ( 24607)
G-vector shells 0.02 Mb ( 2793)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.31 Mb ( 3109, 112)
Each subspace H/S matrix 0.19 Mb ( 112, 112)
Each <psi_i|beta_j> matrix 0.02 Mb ( 56, 28)
Arrays for rho mixing 6.41 Mb ( 52488, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.001946
@ -97,11 +109,11 @@
starting charge 55.98419, renormalised to 56.00000
negative rho (up, down): 0.195E-02 0.000E+00
Starting wfc are atomic
Starting wfc are 91 atomic wfcs
total cpu time spent up to now is 19.61 secs
total cpu time spent up to now is 14.43 secs
per-process dynamical memory: 12.3 Mb
per-process dynamical memory: 14.0 Mb
Self-consistent Calculation
@ -111,7 +123,7 @@
negative rho (up, down): 0.418E-03 0.000E+00
total cpu time spent up to now is 33.92 secs
total cpu time spent up to now is 26.50 secs
total energy = -118.51607329 Ry
Harris-Foulkes estimate = -118.79487629 Ry
@ -123,7 +135,7 @@
negative rho (up, down): 0.151E-03 0.000E+00
total cpu time spent up to now is 53.86 secs
total cpu time spent up to now is 42.39 secs
total energy = -118.62232455 Ry
Harris-Foulkes estimate = -118.71238931 Ry
@ -135,7 +147,7 @@
negative rho (up, down): 0.925E-04 0.000E+00
total cpu time spent up to now is 73.34 secs
total cpu time spent up to now is 58.33 secs
total energy = -118.60226561 Ry
Harris-Foulkes estimate = -118.73038729 Ry
@ -147,7 +159,7 @@
negative rho (up, down): 0.157E-05 0.000E+00
total cpu time spent up to now is 91.52 secs
total cpu time spent up to now is 73.44 secs
total energy = -118.66992121 Ry
Harris-Foulkes estimate = -118.67997980 Ry
@ -157,7 +169,7 @@
Davidson diagonalization with overlap
ethr = 6.57E-05, avg # of iterations = 2.1
total cpu time spent up to now is 106.64 secs
total cpu time spent up to now is 86.17 secs
total energy = -118.67431272 Ry
Harris-Foulkes estimate = -118.67533444 Ry
@ -167,7 +179,7 @@
Davidson diagonalization with overlap
ethr = 4.17E-06, avg # of iterations = 4.0
total cpu time spent up to now is 125.91 secs
total cpu time spent up to now is 101.96 secs
total energy = -118.67503767 Ry
Harris-Foulkes estimate = -118.67507787 Ry
@ -177,7 +189,7 @@
Davidson diagonalization with overlap
ethr = 1.55E-07, avg # of iterations = 3.1
total cpu time spent up to now is 145.56 secs
total cpu time spent up to now is 117.75 secs
total energy = -118.67505798 Ry
Harris-Foulkes estimate = -118.67507018 Ry
@ -187,7 +199,7 @@
Davidson diagonalization with overlap
ethr = 5.53E-08, avg # of iterations = 2.9
total cpu time spent up to now is 163.13 secs
total cpu time spent up to now is 132.12 secs
total energy = -118.67506345 Ry
Harris-Foulkes estimate = -118.67506639 Ry
@ -197,7 +209,7 @@
Davidson diagonalization with overlap
ethr = 1.27E-08, avg # of iterations = 2.1
total cpu time spent up to now is 180.28 secs
total cpu time spent up to now is 146.12 secs
End of self-consistent calculation
@ -272,44 +284,44 @@
Writing output data file AlAs110.save
PWSCF : 3m 0.41s CPU time, 3m 9.84s wall time
PWSCF : 2m26.23s CPU time, 2m36.70s wall time
init_run : 19.59s CPU
electrons : 160.67s CPU
init_run : 14.41s CPU
electrons : 131.69s CPU
electrons : 160.67s CPU
c_bands : 141.99s CPU ( 9 calls, 15.777 s avg)
sum_band : 17.94s CPU ( 9 calls, 1.993 s avg)
electrons : 131.69s CPU
c_bands : 112.74s CPU ( 9 calls, 12.527 s avg)
sum_band : 18.23s CPU ( 9 calls, 2.026 s avg)
v_of_rho : 0.26s CPU ( 10 calls, 0.026 s avg)
v_h : 0.16s CPU ( 10 calls, 0.016 s avg)
v_xc : 0.10s CPU ( 10 calls, 0.010 s avg)
mix_rho : 0.15s CPU ( 9 calls, 0.017 s avg)
mix_rho : 0.12s CPU ( 9 calls, 0.013 s avg)
c_bands : 141.99s CPU ( 9 calls, 15.777 s avg)
init_us_2 : 0.89s CPU ( 152 calls, 0.006 s avg)
cegterg : 140.96s CPU ( 72 calls, 1.958 s avg)
c_bands : 112.74s CPU ( 9 calls, 12.527 s avg)
init_us_2 : 0.81s CPU ( 152 calls, 0.005 s avg)
cegterg : 111.75s CPU ( 72 calls, 1.552 s avg)
sum_band : 17.94s CPU ( 9 calls, 1.993 s avg)
sum_band : 18.23s CPU ( 9 calls, 2.026 s avg)
wfcrot : 18.98s CPU ( 8 calls, 2.373 s avg)
cegterg : 140.96s CPU ( 72 calls, 1.958 s avg)
h_psi : 121.06s CPU ( 293 calls, 0.413 s avg)
g_psi : 0.66s CPU ( 213 calls, 0.003 s avg)
overlap : 13.64s CPU ( 213 calls, 0.064 s avg)
diaghg : 2.37s CPU ( 285 calls, 0.008 s avg)
update : 9.04s CPU ( 213 calls, 0.042 s avg)
last : 4.68s CPU ( 72 calls, 0.065 s avg)
wfcrot : 13.84s CPU ( 8 calls, 1.730 s avg)
cegterg : 111.75s CPU ( 72 calls, 1.552 s avg)
h_psi : 110.22s CPU ( 293 calls, 0.376 s avg)
g_psi : 0.74s CPU ( 213 calls, 0.003 s avg)
overlap : 4.24s CPU ( 213 calls, 0.020 s avg)
diaghg : 2.24s CPU ( 285 calls, 0.008 s avg)
update : 3.86s CPU ( 213 calls, 0.018 s avg)
last : 1.44s CPU ( 72 calls, 0.020 s avg)
h_psi : 121.06s CPU ( 293 calls, 0.413 s avg)
init : 0.53s CPU ( 293 calls, 0.002 s avg)
firstfft : 45.13s CPU ( 6410 calls, 0.007 s avg)
secondfft : 47.34s CPU ( 6410 calls, 0.007 s avg)
add_vuspsi : 10.48s CPU ( 293 calls, 0.036 s avg)
h_psi : 110.22s CPU ( 293 calls, 0.376 s avg)
init : 0.47s CPU ( 293 calls, 0.002 s avg)
firstfft : 48.85s CPU ( 6410 calls, 0.008 s avg)
secondfft : 47.45s CPU ( 6410 calls, 0.007 s avg)
add_vuspsi : 3.36s CPU ( 293 calls, 0.011 s avg)
General routines
ccalbec : 10.35s CPU ( 293 calls, 0.035 s avg)
cft3 : 0.29s CPU ( 30 calls, 0.010 s avg)
cft3s : 98.62s CPU ( 14836 calls, 0.007 s avg)
davcio : 0.03s CPU ( 224 calls, 0.000 s avg)
ccalbec : 3.11s CPU ( 293 calls, 0.011 s avg)
cft3 : 0.31s CPU ( 30 calls, 0.010 s avg)
cft3s : 103.25s CPU ( 14836 calls, 0.007 s avg)
davcio : 0.01s CPU ( 224 calls, 0.000 s avg)