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Updated the example for TDDFPT (Davidson) + Environ for the CH4 molecule. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12341 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
timrov 2016-04-22 17:35:51 +00:00
parent 625b0717d4
commit 08c746f3eb
5 changed files with 5900 additions and 5935 deletions
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632
TDDFPT/Examples/CH4-DAV-ENVIRON/CH4.dav-ref
View File

@ -1,5 +1,5 @@
Program turboTDDFT v.5.1 (svn rev. 11078M) starts on 12Jul2014 at 14: 7:35
Program turboTDDFT v.5.3.0 (svn rev. 12334M) starts on 22Apr2016 at 19:31: 3
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,22 +8,28 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Reading data from directory:
./out/CH4.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 396 396 98 16878 16878 2106
Max 400 400 100 16882 16882 2112
Sum 3181 3181 793 135043 135043 16879
Tot 1591 1591 397
@ -31,7 +37,8 @@
Computing and adding the polarization potentials to HXC potential
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
@ -59,26 +66,32 @@
----------------------------------------
Welcome using turbo-davidson. For this moment you can report bugs to
Xiaochuan Ge: xiaochuan.ge@sissa.it
Xiaochuan Ge: xge@bnl.gov
We appreciate a lot your help to make us improve.
For the publication using this code, we appreciate if you could cite this article:
*****************************************
* Comput. Phys. Commun. 185(2014)2080 *
*****************************************
----------------------------------------
Virt read
Gamma point algorithm
Finished reading wfc.
Finished exx setting.
Calculation of the dipole in reciprocal space
Num of eigen values= 2
Allocating parameters for davidson ...
Estimating the RAM requirements:
For the basis sets: 15.45 M
For the basis sets: 15.47 M
For the eigenvectors: 4.12 M
Num_eign = 2 Num_basis_max = 10
Num_eign = 2 Num_basis_max = 10
Reference = 0.50 Ry
Do make sure that you have enough RAM.
poor_of_ram2 is set to .false.. This means that you would like to increase the speed
@ -90,114 +103,62 @@
Lowest energy electron-hole pairs are used as initial vectors ...
Calculating the electron-hole pairs for initiating trial vectors ...
1 4 1 0.632415841657
2 3 1 0.632416643982
3 2 1 0.632417528600
4 4 2 0.727126901623
5 3 2 0.727127703948
6 2 2 0.727128588566
7 4 3 0.740263563787
8 3 3 0.740264366112
9 4 4 0.740264650958
10 2 3 0.740265250730
11 4 5 0.740265433974
12 3 4 0.740265453283
13 3 5 0.740266236299
14 2 4 0.740266337901
15 2 5 0.740267120917
16 4 6 0.749786370933
17 3 6 0.749787173258
18 4 7 0.749787868220
19 2 6 0.749788057876
20 3 7 0.749788670545
21 2 7 0.749789555163
22 4 8 0.807187150872
23 3 8 0.807187953197
24 4 9 0.807188802124
25 2 8 0.807188837815
26 3 9 0.807189604449
27 2 9 0.807190489067
28 4 10 0.807190584288
29 3 10 0.807191386613
30 2 10 0.807192271231
31 4 11 0.834805715001
32 4 12 0.834806463993
33 3 11 0.834806517326
34 3 12 0.834807266318
35 2 11 0.834807401944
36 4 13 0.834807840914
37 2 12 0.834808150936
38 3 13 0.834808643239
39 2 13 0.834809527857
40 4 14 0.844494603390
41 3 14 0.844495405715
42 2 14 0.844496290333
43 4 15 0.846448925916
44 3 15 0.846449728241
45 2 15 0.846450612859
46 1 1 1.191751429453
47 1 2 1.286462489419
48 1 3 1.299599151583
49 1 4 1.299600238754
50 1 5 1.299601021770
51 1 6 1.309121958729
52 1 7 1.309123456016
53 1 8 1.366522738668
54 1 9 1.366524389920
55 1 10 1.366526172084
56 1 11 1.394141302797
57 1 12 1.394142051789
58 1 13 1.394143428710
59 1 14 1.403830191186
60 1 15 1.405784513712
1 4 1 0.632336175900
2 3 1 0.632336914799
3 2 1 0.632337530849
4 4 2 0.727055613846
5 3 2 0.727056352744
6 2 2 0.727056968795
7 4 3 0.740177866989
8 3 3 0.740178605887
Finished calculating the cv couples.
Finished initiating.
Precondition is used in the algorithm,
total cpu time spent up to now is 3.5 secs
total cpu time spent up to now is 0.6 secs
==============================
Davidson iteration: 1
num of basis: 4 total built basis: 4
4 Transition energy 1 : 0.6341237059
4 Transition energy 2 : 0.6343091478
4 Transition energy 3 : 0.6343097150
4 Transition energy 4 : 0.7311151300
Residue(Squared modulus): 1 0.0090917 0.0000001
Residue(Squared modulus): 2 0.0100728 0.0000001
Largest residue: 0.010072751725
4 Transition energy 1 : 0.6340329149
4 Transition energy 2 : 0.6342124465
4 Transition energy 3 : 0.6342167911
4 Transition energy 4 : 0.7310200540
Residue(Squared modulus): 1 0.0090995 0.0000014
Residue(Squared modulus): 2 0.0100597 0.0000014
Largest residue: 0.010059748377
total cpu time spent up to now is 7.1 secs
total cpu time spent up to now is 1.0 secs
==============================
Davidson iteration: 2
num of basis: 6 total built basis: 6
6 Transition energy 1 : 0.6327702422
6 Transition energy 2 : 0.6328215785
6 Transition energy 3 : 0.6343097150
6 Transition energy 4 : 0.7295693274
6 Transition energy 5 : 1.4749677947
Residue(Squared modulus): 1 0.0008387 0.0005162
Residue(Squared modulus): 2 0.0009610 0.0006275
Largest residue: 0.000960998479
6 Transition energy 1 : 0.6326789962
6 Transition energy 2 : 0.6327290639
6 Transition energy 3 : 0.6342167900
6 Transition energy 4 : 0.7294793019
6 Transition energy 5 : 1.4760671021
Residue(Squared modulus): 1 0.0008392 0.0005162
Residue(Squared modulus): 2 0.0009596 0.0006234
Largest residue: 0.000959635423
total cpu time spent up to now is 9.0 secs
total cpu time spent up to now is 1.2 secs
==============================
Davidson iteration: 3
num of basis: 10 total built basis: 10
10 Transition energy 1 : 0.6326182665
10 Transition energy 2 : 0.6326248918
10 Transition energy 3 : 0.6343097150
10 Transition energy 4 : 0.7292910839
10 Transition energy 5 : 0.7900945407
Residue(Squared modulus): 1 0.0000696 0.0000996
Residue(Squared modulus): 2 0.0000804 0.0001310
Largest residue: 0.000131016872
10 Transition energy 1 : 0.6325267372
10 Transition energy 2 : 0.6325333201
10 Transition energy 3 : 0.6342167600
10 Transition energy 4 : 0.7292033096
10 Transition energy 5 : 0.7899986535
Residue(Squared modulus): 1 0.0000698 0.0000997
Residue(Squared modulus): 2 0.0000804 0.0001305
Largest residue: 0.000130524875
!!!! The basis set is close to its maximum size, now discharge it
to make space for the following calculation.
@ -206,28 +167,28 @@
After the discharging ...
num of basis: 4 total built basis: 10
4 Transition energy 1 : 0.6326182402
4 Transition energy 2 : 0.6326248627
4 Transition energy 3 : 1.9728597320
4 Transition energy 4 : 2.0203482498
Residue(Squared modulus): 1 0.0000696 0.0000996
Residue(Squared modulus): 2 0.0000804 0.0001310
Largest residue: 0.000131016851
4 Transition energy 1 : 0.6325267438
4 Transition energy 2 : 0.6325332860
4 Transition energy 3 : 1.9731848677
4 Transition energy 4 : 2.0208562659
Residue(Squared modulus): 1 0.0000698 0.0000997
Residue(Squared modulus): 2 0.0000804 0.0001305
Largest residue: 0.000130524888
total cpu time spent up to now is 12.8 secs
total cpu time spent up to now is 1.7 secs
==============================
Davidson iteration: 4
num of basis: 5 total built basis: 11
5 Transition energy 1 : 0.6326119306
5 Transition energy 2 : 0.6326182402
5 Transition energy 3 : 0.9646648206
5 Transition energy 4 : 2.0203482473
5 Transition energy 5 : 2.1624528872
Residue(Squared modulus): 1 0.0000507 0.0000481
Residue(Squared modulus): 2 0.0000696 0.0000996
Largest residue: 0.000099645255
5 Transition energy 1 : 0.6325203905
5 Transition energy 2 : 0.6325267438
5 Transition energy 3 : 0.9643004621
5 Transition energy 4 : 2.0208358371
5 Transition energy 5 : 2.1627628286
Residue(Squared modulus): 1 0.0000509 0.0000479
Residue(Squared modulus): 2 0.0000698 0.0000997
Largest residue: 0.000099746913
================================================================
@ -240,68 +201,68 @@
K-S Oscillator strengths
occ con R-x R-y R-z
1 1 -0.58620453E-06 -0.34620394E-05 -0.59111228E-05
1 2 0.18785710E-05 0.30175185E-05 -0.39091826E-06
1 3 0.33092520E-01 0.46535465E-01 0.13467691E-01
1 4 0.30373009E-01 -0.72256602E-02 -0.49680391E-01
1 5 -0.37753801E-01 0.35002519E-01 -0.28204324E-01
1 6 -0.30606828E-05 -0.13577875E-05 0.99418598E-05
1 7 0.50299878E-05 -0.19574445E-04 0.24282925E-05
1 8 -0.42732300E-01 -0.42020885E-01 -0.21053577E-01
1 9 0.30888221E-01 -0.38043463E-02 -0.55392235E-01
1 10 0.35393213E-01 -0.47513609E-01 0.23066682E-01
1 11 -0.42483448E-01 0.35237320E-01 0.40876866E-01
1 12 0.52318246E-01 0.39251622E-01 0.20515854E-01
1 13 -0.12825193E-01 0.43883872E-01 -0.51201531E-01
1 14 0.14649442E-04 0.59878154E-06 -0.45881508E-04
1 15 -0.20590678E-04 -0.26909092E-04 0.10838143E-03
2 1 -0.27520620E+00 0.62575653E-01 0.31469179E+00
2 2 0.23360984E+00 -0.53129643E-01 -0.26713475E+00
2 3 0.27325302E-01 0.11875402E-01 -0.19009228E-01
2 4 -0.96169817E-02 0.41053846E-01 0.68830580E-02
2 5 0.16248720E-01 -0.73222200E-02 -0.21081831E-01
2 6 0.14260853E+00 0.27789267E-01 0.23645741E-01
2 7 0.58378412E-01 -0.21483650E-01 0.17450721E+00
2 8 0.30625115E+00 0.16150958E+00 -0.18726868E+00
2 9 0.98212326E-01 -0.52605028E+00 -0.62856229E-01
2 10 0.28448055E+00 -0.10082141E+00 -0.32195112E+00
2 11 0.10319055E-01 -0.18414311E-01 -0.93862965E-02
2 12 0.10216779E-01 0.82853582E-02 -0.57209992E-02
2 13 0.83603673E-02 0.70565748E-02 -0.10081637E-01
2 14 0.17440670E+00 -0.39524029E-01 -0.19925987E+00
2 15 -0.14910012E+00 -0.30541621E-01 -0.14698730E-01
3 1 -0.18480531E+00 0.30798531E+00 -0.22291098E+00
3 2 0.15688612E+00 -0.26142414E+00 0.18922511E+00
3 3 -0.11130136E-01 -0.17449707E-01 0.27878649E-02
3 4 -0.24125747E-01 0.42483280E-02 0.18991360E-01
3 5 -0.28938808E-01 0.23938713E-01 -0.31848551E-01
3 6 0.95737578E-01 0.13653289E+00 -0.16737385E-01
3 7 0.39123433E-01 -0.10551763E+00 -0.12369315E+00
3 8 -0.60947376E-01 -0.28276950E+00 0.11377949E+00
3 9 0.34148539E+00 -0.70458478E-01 -0.21535488E+00
3 10 -0.37266697E+00 0.25590928E+00 -0.41447673E+00
3 11 0.34997008E-02 0.11690881E-02 -0.14692704E-01
3 12 -0.16198679E-02 -0.12013482E-01 0.70641942E-02
3 13 -0.18964358E-01 0.92799059E-02 -0.98127955E-02
3 14 0.11683072E+00 -0.19527439E+00 0.14113657E+00
3 15 -0.10090692E+00 -0.15225597E+00 0.10211352E-01
4 1 -0.26231740E+00 -0.28270102E+00 -0.17315420E+00
4 2 0.22266191E+00 0.23995447E+00 0.14699902E+00
4 3 -0.21042327E-01 -0.16312780E-01 -0.38143958E-01
4 4 0.26938486E-01 0.13603467E-01 -0.11797231E-01
4 5 0.33148845E-02 0.24498534E-01 0.26558091E-02
4 6 0.13596046E+00 -0.12526255E+00 -0.13011071E-01
4 7 0.55551589E-01 0.96878689E-01 -0.96065908E-01
4 8 -0.27859621E+00 -0.27203186E+00 -0.48682760E+00
4 9 -0.34375200E+00 -0.19328030E+00 0.16309379E+00
4 10 -0.35895298E-01 0.25645449E+00 -0.51771945E-01
4 11 -0.13346085E-01 -0.24079904E-02 0.18778576E-02
4 12 -0.97178478E-02 -0.11007719E-01 -0.19172680E-01
4 13 0.48670006E-02 0.11837009E-01 -0.61575168E-02
4 14 0.16606529E+00 0.17879696E+00 0.10962406E+00
4 15 -0.14162462E+00 0.14043888E+00 0.77283642E-02
1 1 -0.19552572E-06 -0.89399264E-06 -0.22616752E-05
1 2 0.29823414E-05 -0.60088906E-05 -0.18149074E-05
1 3 -0.38182083E-01 -0.42781069E-01 0.12500494E-01
1 4 0.36335926E-01 -0.20362147E-01 0.41321786E-01
1 5 -0.25802051E-01 0.34614338E-01 0.39760106E-01
1 6 -0.99172574E-05 0.12582051E-04 -0.92744454E-05
1 7 -0.29383992E-05 0.52213988E-05 0.13190267E-05
1 8 -0.49004232E-02 -0.33056361E-01 0.53827222E-01
1 9 -0.26881826E-01 -0.47753295E-01 -0.31786537E-01
1 10 0.57184667E-01 -0.25370348E-01 -0.10374332E-01
1 11 0.56660398E-01 0.38482506E-01 0.13821903E-03
1 12 0.16492061E-01 -0.24687883E-01 0.61750792E-01
1 13 0.34857367E-01 -0.50993742E-01 -0.29674796E-01
1 14 0.18147207E-04 -0.34590696E-04 0.37093736E-04
1 15 -0.31588856E-04 -0.15692073E-05 0.22960476E-04
2 1 -0.55840990E-01 -0.17085361E+00 0.38277886E+00
2 2 0.47273393E-01 0.14540961E+00 -0.32480486E+00
2 3 0.32675684E-01 0.27145385E-01 -0.15850194E-01
2 4 0.26293170E-01 -0.20486195E-01 0.89185824E-02
2 5 -0.11523246E-01 0.21579178E-01 -0.43742359E-02
2 6 -0.25986545E-01 0.86521760E-01 0.15631269E-01
2 7 0.17650950E-01 0.41764812E-01 0.21394690E+00
2 8 -0.46074534E+00 -0.10282030E+00 0.56628445E-01
2 9 -0.27050815E+00 -0.17974529E+00 0.15295533E+00
2 10 -0.16735687E+00 0.47376802E+00 -0.17646336E+00
2 11 -0.11781943E-01 -0.16594331E-01 0.91044258E-02
2 12 0.15679314E-01 -0.28664527E-02 0.77977933E-03
2 13 0.10793636E-01 -0.10599803E-01 0.21883717E-02
2 14 0.34831647E-01 0.10968986E+00 -0.24230172E+00
2 15 -0.17037989E-01 -0.50312140E-01 -0.22913749E+00
3 1 0.31005649E+00 0.24288170E+00 0.15399282E+00
3 2 -0.26260298E+00 -0.20669289E+00 -0.13069377E+00
3 3 0.64720100E-02 0.33911180E-02 0.39790781E-01
3 4 -0.12128121E-01 -0.32613897E-01 -0.45199469E-02
3 5 -0.26102283E-01 -0.15034211E-01 -0.78850877E-02
3 6 0.14381575E+00 -0.12303284E+00 0.62185918E-02
3 7 -0.97672956E-01 -0.59269766E-01 0.86145686E-01
3 8 0.16882108E+00 0.33551810E+00 -0.24094918E+00
3 9 -0.31782112E+00 -0.29492461E+00 -0.44997743E+00
3 10 -0.13478031E+00 0.11727560E+00 0.12750384E+00
3 11 -0.41819853E-02 -0.74713389E-02 -0.20393123E-01
3 12 -0.95574318E-02 -0.16186153E-01 0.26357503E-02
3 13 0.13823759E-01 0.18683282E-02 0.57737330E-02
3 14 -0.19405742E+00 -0.15578285E+00 -0.97517733E-01
3 15 0.94882192E-01 0.71607282E-01 -0.92142132E-01
4 1 -0.28267513E+00 0.30022636E+00 0.93301964E-01
4 2 0.23936201E+00 -0.25552538E+00 -0.79151492E-01
4 3 0.19552511E-03 0.12353716E-01 -0.10954801E-02
4 4 -0.18741009E-01 0.14532606E-01 -0.29538493E-01
4 5 -0.27198847E-01 0.23734713E-01 0.31024515E-01
4 6 -0.13120538E+00 -0.15188037E+00 0.38859817E-02
4 7 0.89093593E-01 -0.73324276E-01 0.52127789E-01
4 8 0.27598286E+00 -0.33022087E+00 0.16567588E+00
4 9 -0.29548477E+00 0.13619291E+00 0.11355504E+00
4 10 -0.11619581E+00 0.17364305E+00 0.51335327E+00
4 11 -0.37464155E-02 -0.44778917E-02 -0.46589335E-02
4 12 -0.11861351E-01 0.13640123E-01 -0.94571892E-02
4 13 0.91889390E-02 -0.10768536E-01 -0.19387568E-01
4 14 0.17687169E+00 -0.19256345E+00 -0.58975587E-01
4 15 -0.86301205E-01 0.87723982E-01 -0.56015401E-01
! The 1 -th eigen state. The transition energy is: 0.63261193
! The 1 -th eigen state. The transition energy is: 0.63252039
The two digitals below indicate the importance of doing beyong TDA:
@ -309,11 +270,11 @@
In the occ-virt project subspace the total Fxy is:
X 0.99935; Y -0.00003 total 0.99932 / 1.00000
X 0.99937; Y -0.00003 total 0.99934 / 1.00000
The Chi_i_i is Total 1 2 3
0.36602121E-01 0.57520848E-02 0.18871320E-01 0.11978717E-01
0.36632288E-01 0.89871937E-02 0.17032870E-02 0.25941808E-01
Now is the components analysis of this transition.
@ -321,77 +282,78 @@
occ virt FX FY
3 1 0.99712 -0.00017
2 1 0.60832 -0.00010
3 1 0.79241 -0.00014
Now for all the calculated particle and hole pairs :
occ virt FX FY
1 1 0.70618206E-06 0.20779075E-06
1 2 -0.57954596E-06 -0.18902132E-06
1 3 -0.47989317E-03 -0.16116128E-03
1 4 -0.42438623E-03 -0.14246524E-03
1 5 -0.21369106E-02 -0.71753711E-03
1 6 -0.22124963E-06 -0.86875430E-07
1 7 -0.23243815E-06 -0.85482333E-07
1 8 -0.77076255E-04 -0.27898980E-04
1 9 0.10698088E-02 0.38643994E-03
1 10 -0.39285854E-02 -0.14191110E-02
1 11 -0.66458340E-03 -0.24458740E-03
1 12 0.15549116E-03 0.57215617E-04
1 13 -0.23364516E-02 -0.85980735E-03
1 14 -0.12625884E-05 -0.47366803E-06
1 15 -0.49584261E-05 -0.18768501E-05
2 1 -0.61395971E-01 0.10528369E-04
2 2 -0.13421946E-02 -0.15592578E-03
2 3 0.88853288E-03 0.10005511E-03
2 4 0.30577677E-02 0.34427955E-03
2 5 0.42498131E-04 0.46355230E-05
2 6 -0.34010319E-02 -0.44644745E-03
2 7 -0.93869855E-02 -0.12316126E-02
2 8 0.19439792E-02 0.27188888E-03
2 9 -0.72737073E-02 -0.10175163E-02
2 10 -0.22065566E-04 -0.30077494E-05
2 11 -0.21190497E-03 -0.13175936E-04
2 12 0.89143466E-04 0.56955874E-05
2 13 0.13513224E-03 0.80282904E-05
2 14 -0.99609789E-03 -0.13883878E-03
2 15 0.13832225E-02 0.19686675E-03
3 1 0.99711972E+00 -0.17264739E-03
3 2 0.21787082E-01 0.25305411E-02
3 3 -0.10158696E-02 -0.11580878E-03
3 4 0.18905206E-03 0.20817326E-04
3 5 0.49205159E-02 0.55178238E-03
3 6 0.47176066E-02 0.61787669E-03
3 7 -0.13866169E-02 -0.18215459E-03
3 8 -0.46614473E-02 -0.65161048E-03
3 9 -0.11875811E-02 -0.16664101E-03
3 10 0.10864242E-01 0.15191682E-02
3 11 0.14458295E-03 0.90589961E-05
3 12 -0.20121729E-03 -0.12790150E-04
3 13 0.35042273E-03 0.21816625E-04
3 14 0.16143877E-01 0.22516928E-02
3 15 -0.23281416E-02 -0.33111299E-03
4 1 0.11334301E-03 -0.34825963E-07
4 2 0.28359603E-05 0.60072317E-06
4 3 0.19162985E-02 0.21640789E-03
4 4 0.61639551E-03 0.69117313E-04
4 5 0.15464325E-02 0.17334031E-03
4 6 -0.92446741E-02 -0.12127413E-02
4 7 0.69459138E-02 0.91105247E-03
4 8 0.36975089E-02 0.51737089E-03
4 9 -0.18313224E-02 -0.25622399E-03
4 10 0.43556923E-02 0.60939149E-03
4 11 0.41054786E-04 0.27058318E-05
4 12 0.11980799E-03 0.73949013E-05
4 13 0.17279506E-03 0.10807780E-04
4 14 0.36977931E-05 0.96216455E-06
4 15 0.46814692E-02 0.66570526E-03
1 1 0.13897297E-06 0.29052671E-07
1 2 -0.97128939E-07 -0.19302104E-07
1 3 0.66973281E-03 0.22511535E-03
1 4 -0.18417966E-02 -0.61911098E-03
1 5 -0.10701499E-02 -0.35973907E-03
1 6 -0.65607898E-06 -0.24194840E-06
1 7 0.69059319E-06 0.25339948E-06
1 8 0.22914610E-02 0.82865831E-03
1 9 -0.32294445E-02 -0.11678613E-02
1 10 0.90589671E-03 0.32771481E-03
1 11 -0.12996843E-02 -0.47864536E-03
1 12 -0.19494076E-02 -0.71795634E-03
1 13 0.66753403E-03 0.24595679E-03
1 14 -0.86290844E-06 -0.32503875E-06
1 15 0.26323560E-05 0.10289676E-05
2 1 0.60831674E+00 -0.10493348E-03
2 2 0.13169267E-01 0.15399953E-02
2 3 0.91551472E-03 0.10180900E-03
2 4 0.16905594E-02 0.18894929E-03
2 5 -0.48600474E-03 -0.54477713E-04
2 6 0.13356015E-02 0.19542301E-03
2 7 0.13384175E-01 0.17581624E-02
2 8 -0.38825636E-02 -0.54141795E-03
2 9 -0.83498911E-03 -0.11703161E-03
2 10 -0.24575737E-02 -0.34325999E-03
2 11 -0.28907635E-04 -0.29533570E-05
2 12 0.13674995E-03 0.80133209E-05
2 13 0.83179450E-04 0.45205716E-05
2 14 0.97895081E-02 0.13750097E-02
2 15 -0.65336573E-02 -0.92901965E-03
3 1 0.79241423E+00 -0.13823395E-03
3 2 0.17150307E-01 0.20043860E-02
3 3 0.39022791E-02 0.43918801E-03
3 4 -0.17512563E-02 -0.19771737E-03
3 5 -0.23742887E-02 -0.26684129E-03
3 6 0.34964031E-02 0.47756895E-03
3 7 0.78342235E-03 0.10699588E-03
3 8 -0.90623668E-03 -0.12613822E-03
3 9 -0.11449045E-01 -0.16008283E-02
3 10 0.12683446E-02 0.17650553E-03
3 11 -0.35531485E-03 -0.23073129E-04
3 12 -0.10980109E-03 -0.78423254E-05
3 13 0.20654354E-03 0.13724982E-04
3 14 0.12762777E-01 0.17924627E-02
3 15 -0.49080676E-03 -0.70183441E-04
4 1 0.81112704E-02 -0.19481978E-05
4 2 0.20536326E-03 0.11414564E-04
4 3 0.20585528E-03 0.23227803E-04
4 4 -0.32246627E-02 -0.36231069E-03
4 5 0.18583510E-02 0.20928099E-03
4 6 -0.63906256E-02 -0.83730766E-03
4 7 0.48816950E-02 0.63747211E-03
4 8 0.39163780E-02 0.54634772E-03
4 9 -0.40652705E-03 -0.55835134E-04
4 10 0.78549860E-02 0.10986012E-02
4 11 -0.12059845E-03 -0.86388545E-05
4 12 -0.18202695E-03 -0.10156793E-04
4 13 -0.26039592E-03 -0.18921290E-04
4 14 0.84699564E-04 0.16957827E-04
4 15 -0.21801782E-02 -0.30936815E-03
**************
! The 2 -th eigen state. The transition energy is: 0.63261824
! The 2 -th eigen state. The transition energy is: 0.63252674
The two digitals below indicate the importance of doing beyong TDA:
@ -399,11 +361,11 @@
In the occ-virt project subspace the total Fxy is:
X 0.99938; Y -0.00002 total 0.99936 / 1.00000
X 0.99936; Y -0.00002 total 0.99934 / 1.00000
The Chi_i_i is Total 1 2 3
0.36217754E-01 0.13941336E-01 0.16201672E-01 0.60747460E-02
0.36256295E-01 0.17174695E-01 0.17185587E-01 0.18960136E-02
Now is the components analysis of this transition.
@ -411,72 +373,72 @@
occ virt FX FY
4 1 0.99896 -0.00014
4 1 -0.99847 0.00014
Now for all the calculated particle and hole pairs :
occ virt FX FY
1 1 0.79180850E-06 0.39579101E-06
1 2 -0.75466493E-06 -0.33855417E-06
1 3 0.20611891E-02 0.71670896E-03
1 4 -0.22805878E-03 -0.79286288E-04
1 5 -0.41644540E-03 -0.14479909E-03
1 6 -0.18696729E-06 -0.70681085E-07
1 7 0.72913013E-07 0.42085632E-07
1 8 0.37694883E-02 0.14972102E-02
1 9 0.36007666E-03 0.14304677E-03
1 10 0.22130543E-04 0.87211906E-05
1 11 0.47214151E-03 0.18283951E-03
1 12 0.22655678E-02 0.87716985E-03
1 13 0.16845297E-04 0.65843670E-05
1 14 0.12306819E-05 0.51057617E-06
1 15 -0.57658056E-06 -0.21345599E-06
2 1 -0.17805137E-06 -0.44101881E-08
2 2 0.24769611E-06 -0.47455394E-07
2 3 -0.16346898E-02 -0.86361004E-04
2 4 -0.23235607E-02 -0.12430930E-03
2 5 0.32558545E-03 0.17716644E-04
2 6 -0.73738160E-02 -0.27606717E-03
2 7 -0.59006823E-02 -0.22095054E-03
2 8 -0.39731849E-02 -0.49557110E-03
2 9 0.56838163E-02 0.70942194E-03
2 10 0.41080358E-03 0.51191101E-04
2 11 0.13528391E-03 0.91144743E-04
2 12 -0.12965330E-03 -0.87347704E-04
2 13 -0.84113444E-04 -0.55966948E-04
2 14 -0.11485384E-05 -0.32239233E-06
2 15 0.33544567E-02 0.63940463E-03
3 1 -0.11353789E-03 0.65691747E-08
3 2 -0.30165194E-05 0.99877256E-06
3 3 0.16542676E-02 0.87952711E-04
3 4 0.42148423E-03 0.22308462E-04
3 5 0.14359642E-02 0.77468921E-04
3 6 -0.90856565E-02 -0.33994340E-03
3 7 0.61220446E-02 0.22913469E-03
3 8 0.32354355E-02 0.40399053E-03
3 9 -0.13734539E-02 -0.17144545E-03
3 10 0.41227835E-02 0.51499498E-03
3 11 0.40832253E-04 0.27160739E-04
3 12 0.86339206E-04 0.57330028E-04
3 13 0.13051173E-03 0.87829822E-04
3 14 -0.14423970E-05 -0.41959196E-06
3 15 0.45090888E-02 0.85945802E-03
4 1 0.99895928E+00 -0.13824143E-03
4 2 0.25911764E-01 0.17741506E-02
4 3 0.37723804E-02 0.19917549E-03
4 4 -0.20156793E-02 -0.10604686E-03
4 5 -0.18661515E-02 -0.99997604E-04
4 6 0.30133423E-03 0.10750841E-04
4 7 -0.37831590E-02 -0.14230654E-03
4 8 0.99460726E-02 0.12409771E-02
4 9 0.49507051E-02 0.61438874E-03
4 10 -0.22859748E-02 -0.28795893E-03
4 11 0.12878700E-03 0.84585771E-04
4 12 0.29111792E-03 0.19435471E-03
4 13 -0.11275802E-03 -0.79902163E-04
4 14 0.16321924E-01 0.20199693E-02
4 15 -0.25417616E-03 -0.49140644E-04
1 1 -0.60177628E-06 -0.34658940E-06
1 2 0.56787235E-06 0.26062529E-06
1 3 -0.94435225E-05 -0.30310561E-05
1 4 -0.10666136E-02 -0.37189699E-03
1 5 0.18282240E-02 0.63594607E-03
1 6 0.16934998E-05 0.72279677E-06
1 7 0.40060965E-07 0.36316908E-07
1 8 0.41882276E-03 0.16675118E-03
1 9 0.12877759E-02 0.51109401E-03
1 10 0.35343989E-02 0.14040416E-02
1 11 -0.42118163E-03 -0.16336141E-03
1 12 -0.48050323E-03 -0.18673940E-03
1 13 -0.22291555E-02 -0.86379170E-03
1 14 0.60848168E-06 0.21800394E-06
1 15 -0.17338424E-05 -0.73606765E-06
2 1 -0.19096421E-01 0.20398405E-05
2 2 -0.38726192E-03 -0.67851836E-05
2 3 0.72335051E-03 0.32985343E-04
2 4 0.28733959E-02 0.15001925E-03
2 5 -0.20557042E-02 -0.11032797E-03
2 6 -0.50972077E-02 -0.18788491E-03
2 7 -0.41337971E-02 -0.14237711E-03
2 8 -0.46532886E-02 -0.57873393E-03
2 9 -0.17428598E-02 -0.21481163E-03
2 10 -0.72140036E-02 -0.90115240E-03
2 11 0.11309556E-04 0.13953992E-04
2 12 0.17691975E-03 0.10920647E-03
2 13 0.17434817E-03 0.13092053E-03
2 14 -0.32068474E-03 -0.62374336E-04
2 15 0.21196797E-02 0.40117932E-03
3 1 0.24891579E-01 -0.23071993E-05
3 2 0.51413597E-03 0.39824193E-04
3 3 -0.68323112E-03 -0.31327767E-04
3 4 0.14230220E-02 0.76544140E-04
3 5 -0.59459530E-03 -0.28989491E-04
3 6 0.11498460E-01 0.42741653E-03
3 7 -0.28990674E-02 -0.10612391E-03
3 8 -0.10830381E-02 -0.13714046E-03
3 9 0.15774208E-02 0.19320758E-03
3 10 -0.36308928E-02 -0.44979314E-03
3 11 0.97938844E-04 0.58551673E-04
3 12 0.30008082E-04 0.38847634E-04
3 13 0.12991496E-03 0.53595628E-04
3 14 0.44542289E-03 0.94866916E-04
3 15 0.10563045E-02 0.19975747E-03
4 1 -0.99847170E+00 0.13993352E-03
4 2 -0.25687177E-01 -0.17748132E-02
4 3 -0.77621392E-03 -0.40255965E-04
4 4 -0.15370011E-02 -0.83130046E-04
4 5 -0.40300123E-02 -0.20744918E-03
4 6 0.68944303E-03 0.84337540E-04
4 7 0.62745993E-02 0.24558220E-03
4 8 0.68338517E-02 0.85061129E-03
4 9 -0.58139004E-02 -0.72348364E-03
4 10 -0.57007197E-02 -0.70143200E-03
4 11 0.27989017E-04 0.14647025E-04
4 12 -0.20314143E-03 -0.13549770E-03
4 13 0.24991162E-03 0.16148776E-03
4 14 -0.16216452E-01 -0.20137217E-02
4 15 -0.29993572E-02 -0.58306544E-03
**************
@ -484,57 +446,57 @@
Now generate the spectrum plot file...
Finished linear response calculation...
lr_dav_main : 12.57s CPU 13.76s WALL ( 1 calls)
read_wf : 0.02s CPU 0.05s WALL ( 1 calls)
lr_solve_e : 1.05s CPU 1.06s WALL ( 1 calls)
calc_residue : 0.02s CPU 0.02s WALL ( 5 calls)
expan_basis : 0.07s CPU 0.07s WALL ( 3 calls)
lr_discharge : 0.01s CPU 0.01s WALL ( 1 calls)
one_step : 9.16s CPU 10.10s WALL ( 4 calls)
lr_dav_main : 1.75s CPU 1.78s WALL ( 1 calls)
read_wf : 0.00s CPU 0.01s WALL ( 1 calls)
lr_solve_e : 0.07s CPU 0.07s WALL ( 1 calls)
calc_residue : 0.00s CPU 0.00s WALL ( 5 calls)
expan_basis : 0.01s CPU 0.01s WALL ( 3 calls)
matrix : 0.00s CPU 0.00s WALL ( 5 calls)
mGS_orth : 0.01s CPU 0.01s WALL ( 9 calls)
mGS_orth_pp : 0.00s CPU 0.00s WALL ( 9 calls)
one_step : 1.17s CPU 1.18s WALL ( 4 calls)
lr_apply : 9.12s CPU 10.06s WALL ( 22 calls)
lr_apply_int : 8.87s CPU 9.81s WALL ( 11 calls)
lr_apply_no : 0.25s CPU 0.26s WALL ( 11 calls)
mGS_orth : 0.04s CPU 0.04s WALL ( 9 calls)
mGS_orth_pp : 0.01s CPU 0.01s WALL ( 9 calls)
lr_apply : 1.16s CPU 1.18s WALL ( 22 calls)
lr_apply_int : 1.14s CPU 1.16s WALL ( 11 calls)
lr_apply_no : 0.02s CPU 0.02s WALL ( 11 calls)
lr_apply : 9.12s CPU 10.06s WALL ( 22 calls)
h_psi : 0.48s CPU 0.49s WALL ( 22 calls)
lr_calc_dens : 0.14s CPU 0.14s WALL ( 11 calls)
lr_ortho : 0.01s CPU 0.01s WALL ( 41 calls)
interaction : 0.13s CPU 0.14s WALL ( 11 calls)
lr_dot : 0.02s CPU 0.02s WALL ( 524 calls)
h_psi : 0.03s CPU 0.03s WALL ( 22 calls)
lr_calc_dens : 0.01s CPU 0.01s WALL ( 11 calls)
lr_dvpsi_e : 0.06s CPU 0.07s WALL ( 3 calls)
lr_dv_setup : 0.00s CPU 0.00s WALL ( 1 calls)
dv_of_drho : 0.02s CPU 0.02s WALL ( 11 calls)
interaction : 0.01s CPU 0.01s WALL ( 11 calls)
lr_dot : 0.01s CPU 0.01s WALL ( 524 calls)
ortho : 0.00s CPU 0.00s WALL ( 28 calls)
lr_ortho : 0.00s CPU 0.00s WALL ( 19 calls)
lr_calc_dens : 0.14s CPU 0.14s WALL ( 11 calls)
US routines
lr_dot_us : 0.01s CPU 0.01s WALL ( 524 calls)
lr_sm1_psi : 0.00s CPU 0.00s WALL ( 22 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 128 calls)
fft : 6.15s CPU 6.65s WALL ( 909 calls)
fftw : 1.56s CPU 1.58s WALL ( 322 calls)
calbec : 0.00s CPU 0.00s WALL ( 112 calls)
fft : 0.48s CPU 0.53s WALL ( 909 calls)
fftw : 0.09s CPU 0.09s WALL ( 296 calls)
interpolate : 0.00s CPU 0.00s WALL ( 11 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
Parallel routines
fft_scatter : 1.16s CPU 1.40s WALL ( 1231 calls)
fft_scatter : 0.39s CPU 0.35s WALL ( 1205 calls)
Environ routines
calc_vsolv : 1.49s CPU 1.66s WALL ( 1 calls)
dielectric : 0.05s CPU 0.05s WALL ( 1 calls)
get_rhopol : 8.46s CPU 9.36s WALL ( 12 calls)
calc_veps : 0.04s CPU 0.05s WALL ( 1 calls)
calc_vsolven : 8.13s CPU 9.01s WALL ( 11 calls)
EXX routines
calc_vsolv : 0.18s CPU 0.18s WALL ( 1 calls)
dielectric : 0.03s CPU 0.03s WALL ( 1 calls)
get_rhopol : 0.86s CPU 0.86s WALL ( 12 calls)
calc_veps : 0.00s CPU 0.00s WALL ( 1 calls)
calc_vsolven : 1.08s CPU 1.10s WALL ( 11 calls)
turboTDDFT : 12.57s CPU 13.77s WALL
turboTDDFT : 1.75s CPU 1.78s WALL
This run was terminated on: 14: 7:49 12Jul2014
This run was terminated on: 19:31: 5 22Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

4
TDDFPT/Examples/CH4-DAV-ENVIRON/CH4.eigen-ref
View File

@ -1,3 +1,3 @@
# Energy(Ry) total X Y Z
0.63261193E+00 0.36602121E-01 0.57520848E-02 0.18871320E-01 0.11978717E-01
0.63261824E+00 0.36217754E-01 0.13941336E-01 0.16201672E-01 0.60747460E-02
0.63252039E+00 0.36632288E-01 0.89871937E-02 0.17032870E-02 0.25941808E-01
0.63252674E+00 0.36256295E-01 0.17174695E-01 0.17185587E-01 0.18960136E-02

11002
TDDFPT/Examples/CH4-DAV-ENVIRON/CH4.plot-ref
View File

File diff suppressed because it is too large Load Diff

190
TDDFPT/Examples/CH4-DAV-ENVIRON/CH4.pw-ref
View File

@ -1,5 +1,5 @@
Program PWSCF v.5.1 (svn rev. 11078M) starts on 12Jul2014 at 14: 7:25
Program PWSCF v.5.3.0 (svn rev. 12334M) starts on 22Apr2016 at 19:31: 2
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -8,7 +8,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
Waiting for input...
Reading input from standard input
@ -21,12 +22,15 @@
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
G-vector sticks info
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 396 396 98 16878 16878 2106
Max 400 400 100 16882 16882 2112
Sum 3181 3181 793 135043 135043 16879
Tot 1591 1591 397
@ -47,7 +51,7 @@
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Environ Module
@ -122,16 +126,16 @@
Dense grid: 67522 G-vectors FFT dimensions: ( 64, 64, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.58 Mb ( 8440, 20)
NL pseudopotentials 0.13 Mb ( 8440, 1)
Each V/rho on FFT grid 4.00 Mb ( 262144)
Each G-vector array 0.52 Mb ( 67522)
G-vector shells 0.01 Mb ( 847)
Kohn-Sham Wavefunctions 0.32 Mb ( 1056, 20)
NL pseudopotentials 0.02 Mb ( 1056, 1)
Each V/rho on FFT grid 0.50 Mb ( 32768)
Each G-vector array 0.06 Mb ( 8440)
G-vector shells 0.01 Mb ( 798)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.15 Mb ( 8440, 80)
Each subspace H/S matrix 0.05 Mb ( 80, 80)
Auxiliary wavefunctions 0.64 Mb ( 1056, 80)
Each subspace H/S matrix 0.01 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 1, 20)
Arrays for rho mixing 32.00 Mb ( 262144, 8)
Arrays for rho mixing 4.00 Mb ( 32768, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.018345
@ -141,177 +145,175 @@
negative rho (up, down): 1.835E-02 0.000E+00
Starting wfc are 8 randomized atomic wfcs + 12 random wfc
total cpu time spent up to now is 0.5 secs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 65.6 Mb
per-process dynamical memory: 9.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 5.298E-03 0.000E+00
negative rho (up, down): 5.297E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total cpu time spent up to now is 0.2 secs
total energy = -15.61290298 Ry
Harris-Foulkes estimate = -15.99353366 Ry
estimated scf accuracy < 0.55948318 Ry
total energy = -15.61274685 Ry
Harris-Foulkes estimate = -15.99353652 Ry
estimated scf accuracy < 0.55968947 Ry
solvation energy = 0.00000000 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.99E-03, avg # of iterations = 2.0
ethr = 7.00E-03, avg # of iterations = 2.0
negative rho (up, down): 2.712E-03 0.000E+00
negative rho (up, down): 2.711E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total cpu time spent up to now is 0.2 secs
total energy = -15.73565161 Ry
Harris-Foulkes estimate = -15.84264762 Ry
estimated scf accuracy < 0.19825600 Ry
total energy = -15.73561613 Ry
Harris-Foulkes estimate = -15.84271657 Ry
estimated scf accuracy < 0.19846525 Ry
solvation energy = 0.00000000 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-03, avg # of iterations = 2.0
negative rho (up, down): 8.324E-05 0.000E+00
negative rho (up, down): 6.682E-05 0.000E+00
add environment contribution to local potential
polarization accuracy = 7.2E-13, # of iterations = 34
total cpu time spent up to now is 3.8 secs
total cpu time spent up to now is 0.5 secs
total energy = -15.77693837 Ry
Harris-Foulkes estimate = -15.77891975 Ry
estimated scf accuracy < 0.00387210 Ry
total energy = -15.77678626 Ry
Harris-Foulkes estimate = -15.77874224 Ry
estimated scf accuracy < 0.00383836 Ry
solvation energy = 0.00000000 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.84E-05, avg # of iterations = 6.0
ethr = 4.80E-05, avg # of iterations = 6.0
negative rho (up, down): 5.533E-05 0.000E+00
negative rho (up, down): 8.940E-05 0.000E+00
add environment contribution to local potential
polarization accuracy = 6.8E-13, # of iterations = 29
total cpu time spent up to now is 5.9 secs
total cpu time spent up to now is 0.7 secs
total energy = -15.77969916 Ry
Harris-Foulkes estimate = -15.72482158 Ry
estimated scf accuracy < 0.00014890 Ry
solvation energy = -0.00229594 Ry
total energy = -15.77972993 Ry
Harris-Foulkes estimate = -15.72482303 Ry
estimated scf accuracy < 0.00022781 Ry
solvation energy = -0.00226676 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.86E-06, avg # of iterations = 10.0
ethr = 2.85E-06, avg # of iterations = 2.0
negative rho (up, down): 6.478E-07 0.000E+00
negative rho (up, down): 6.927E-07 0.000E+00
add environment contribution to local potential
polarization accuracy = 8.6E-13, # of iterations = 24
total cpu time spent up to now is 7.8 secs
total cpu time spent up to now is 0.9 secs
total energy = -15.77993619 Ry
Harris-Foulkes estimate = -15.72434048 Ry
estimated scf accuracy < 0.00007272 Ry
solvation energy = -0.00251084 Ry
total energy = -15.77988205 Ry
Harris-Foulkes estimate = -15.72414435 Ry
estimated scf accuracy < 0.00004042 Ry
solvation energy = -0.00246158 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.09E-07, avg # of iterations = 1.0
ethr = 5.05E-07, avg # of iterations = 1.0
add environment contribution to local potential
polarization accuracy = 6.3E-13, # of iterations = 22
total cpu time spent up to now is 9.3 secs
total cpu time spent up to now is 1.1 secs
total energy = -15.77994960 Ry
Harris-Foulkes estimate = -15.72607234 Ry
estimated scf accuracy < 0.00000158 Ry
solvation energy = -0.00250094 Ry
total energy = -15.77995121 Ry
Harris-Foulkes estimate = -15.72608041 Ry
estimated scf accuracy < 0.00000301 Ry
solvation energy = -0.00250740 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-08, avg # of iterations = 2.0
ethr = 3.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 9.7 secs
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
-16.6924 -9.0823 -9.0823 -9.0823 -0.4778 0.8108 0.9895 0.9895
0.9895 1.1191 1.1191 1.9001 1.9001 1.9001 2.2758 2.2758
2.2759 2.4077 2.4342 2.4343
-16.6910 -9.0812 -9.0812 -9.0812 -0.4779 0.8109 0.9894 0.9894
0.9894 1.1190 1.1190 1.9000 1.9000 1.9000 2.2758 2.2758
2.2759 2.4078 2.4342 2.5342
highest occupied, lowest unoccupied level (ev): -9.0823 -0.4778
highest occupied, lowest unoccupied level (ev): -9.0812 -0.4779
! total energy = -15.77993912 Ry
Harris-Foulkes estimate = -15.72594707 Ry
estimated scf accuracy < 0.00000058 Ry
! total energy = -15.77993934 Ry
Harris-Foulkes estimate = -15.72592713 Ry
estimated scf accuracy < 0.00000007 Ry
The total energy is the sum of the following terms:
one-electron contribution = -40.18064401 Ry
hartree contribution = 20.82570488 Ry
xc contribution = -6.06678436 Ry
one-electron contribution = -40.17938406 Ry
hartree contribution = 20.82422541 Ry
xc contribution = -6.06654527 Ry
ewald contribution = 9.69577685 Ry
solvation energy = -0.00248980 Ry
solvation energy = -0.00249475 Ry
convergence has been achieved in 7 iterations
Writing output data file CH4.save
init_run : 0.27s CPU 0.30s WALL ( 1 calls)
electrons : 9.16s CPU 9.22s WALL ( 1 calls)
init_run : 0.08s CPU 0.09s WALL ( 1 calls)
electrons : 0.98s CPU 1.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.15s CPU 0.15s WALL ( 1 calls)
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 2.77s CPU 2.79s WALL ( 7 calls)
sum_band : 0.51s CPU 0.51s WALL ( 7 calls)
v_of_rho : 0.22s CPU 0.22s WALL ( 8 calls)
mix_rho : 0.12s CPU 0.13s WALL ( 7 calls)
c_bands : 0.24s CPU 0.25s WALL ( 7 calls)
sum_band : 0.04s CPU 0.04s WALL ( 7 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 15 calls)
regterg : 2.77s CPU 2.79s WALL ( 7 calls)
init_us_2 : 0.00s CPU 0.00s WALL ( 15 calls)
regterg : 0.24s CPU 0.24s WALL ( 7 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.51s CPU 2.52s WALL ( 38 calls)
g_psi : 0.05s CPU 0.05s WALL ( 30 calls)
rdiaghg : 0.04s CPU 0.03s WALL ( 37 calls)
h_psi : 0.17s CPU 0.17s WALL ( 31 calls)
g_psi : 0.00s CPU 0.00s WALL ( 23 calls)
rdiaghg : 0.04s CPU 0.04s WALL ( 30 calls)
Called by h_psi:
add_vuspsi : 0.01s CPU 0.01s WALL ( 38 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 38 calls)
fft : 3.75s CPU 3.77s WALL ( 513 calls)
fftw : 2.61s CPU 2.62s WALL ( 536 calls)
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
fft : 0.31s CPU 0.31s WALL ( 517 calls)
fftw : 0.18s CPU 0.17s WALL ( 510 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 1.02s CPU 1.02s WALL ( 1049 calls)
fft_scatter : 0.25s CPU 0.25s WALL ( 1027 calls)
Environ routines
calc_esolv : 0.14s CPU 0.14s WALL ( 7 calls)
calc_vsolv : 5.20s CPU 5.22s WALL ( 4 calls)
dielectric : 0.20s CPU 0.20s WALL ( 4 calls)
get_rhopol : 4.92s CPU 4.93s WALL ( 4 calls)
calc_veps : 0.16s CPU 0.16s WALL ( 4 calls)
calc_esolv : 0.01s CPU 0.01s WALL ( 7 calls)
calc_vsolv : 0.62s CPU 0.62s WALL ( 4 calls)
dielectric : 0.13s CPU 0.13s WALL ( 4 calls)
get_rhopol : 0.48s CPU 0.49s WALL ( 4 calls)
calc_veps : 0.02s CPU 0.02s WALL ( 4 calls)
PWSCF : 9.68s CPU 9.77s WALL
PWSCF : 1.10s CPU 1.14s WALL
This run was terminated on: 14: 7:35 12Jul2014
This run was terminated on: 19:31: 3 22Apr2016
=------------------------------------------------------------------------------=
JOB DONE.

7
TDDFPT/Examples/CH4-DAV-ENVIRON/CH4.tddfpt_pp-ref
View File

@ -1,6 +1,6 @@
Warning: Only a single cpu will be used!
Warning: Only a single CPU will be used!
Program TDDFPT_PP v.5.1 (svn rev. 11078M) starts on 12Jul2014 at 14: 7:49
Program TDDFPT_PP v.5.3.0 (svn rev. 12334M) starts on 22Apr2016 at 19:31: 5
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
@ -9,7 +9,8 @@
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Parallel version (MPI), running on 8 processors
R & G space division: proc/nbgrp/npool/nimage = 8
The spectrum is in file:
CH4.plot