[Pw_forum] for IR calculation
Shaofeng Wang
wangshaofeng at iae.ac.cn
Mon Jan 12 02:45:47 CET 2015
Dear QE users,
I am trying to calculate the IR cross section of gypsum after geometry
optimization using ultrasoft pseudopotentials. However, I found the IR
intensity in output file are all zero. Below is my input file for ph.x.
Please give me some comments. Any suggestion is very appreciated.
IR calculation for 1pcell+as
&INPUTPH
outdir =
'/home/wangshaofeng/QEcalculation/1pcell+has/tmp' ,
prefix = '1pcell_usp_vc' ,
fildyn = '1pcell+has_IR.dyn' ,
! fildrho = '1pcell+has_IR.drho' ,
! epsil=.true.,
trans=.true.,
! lraman=.true.,
asr=.true.
! zue=.true.,
amass(1) = 15.9994,
amass(2) = 1.0079,
amass(3) = 74.9216,
amass(4) = 32.066,
amass(5) = 40.078,
tr2_ph = 1.0d-14 ,
/
0 0 0
Program PHONON v.5.1 starts on 31Dec2014 at 19:20:23
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1186 476 140 46327 11718 1886
Max 1187 477 141 46329 11731 1889
Sum 4747 1905 561 185313 46899 7547
negative rho (up, down): 1.028E-04 0.000E+00
Calculation of q = 0.0000000 0.0000000 0.0000000
bravais-lattice index = 14
lattice parameter (alat) = 15.5218 a.u.
unit-cell volume = 1676.3882 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 5
kinetic-energy cut-off = 35.0000 Ry
charge density cut-off = 350.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 15.52183 celldm(2)= 1.00000 celldm(3)= 0.69055
celldm(4)= -0.15609 celldm(5)= -0.15609 celldm(6)= -0.70797
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.9743 0.0290 -0.0068 )
a(2) = ( -0.6693 0.7086 -0.0068 )
a(3) = ( -0.1169 -0.2828 0.6367 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0022 0.9524 0.6071 )
b(2) = ( -0.0369 1.3821 0.6071 )
b(3) = ( 0.0102 0.0248 1.5835 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 O 15.9994 tau( 1) = ( 0.48991 0.10710
0.37719 )
2 O 15.9994 tau( 2) = ( 0.29405 0.17176
0.58088 )
3 O 15.9994 tau( 3) = ( 0.02258 0.38217
0.57017 )
4 H 1.0079 tau( 4) = ( 0.00408 0.42381
0.45300 )
5 H 1.0079 tau( 5) = ( 0.11562 0.30448
0.56583 )
6 Ca 40.0780 tau( 6) = ( 0.66781 0.07293
0.15242 )
7 S 32.0660 tau( 7) = ( 0.35105 0.03835
0.47078 )
8 H 1.0079 tau( 8) = ( 0.18053 0.44322
0.25544 )
9 H 1.0079 tau( 9) = ( 0.34600 0.41971
0.14535 )
10 O 15.9994 tau( 10) = ( 0.30278 0.41655
0.25944 )
11 O 15.9994 tau( 11) = ( -0.00486 0.48449
0.27280 )
12 O 15.9994 tau( 12) = ( -0.20964 0.58426
0.04806 )
13 As 74.9216 tau( 13) = ( -0.15913 0.41487
0.15242 )
14 Ca 40.0780 tau( 14) = ( -0.47607 0.38036
0.47078 )
15 H 1.0079 tau( 15) = ( 0.06132 0.15492
0.04941 )
16 H 1.0079 tau( 16) = ( 0.19507 0.05470
0.15949 )
17 O 15.9994 tau( 17) = ( 0.16670 0.08747
0.04540 )
18 O 15.9994 tau( 18) = ( -0.09908 0.25663
0.03204 )
19 O 15.9994 tau( 19) = ( -0.31452 0.33062
0.25679 )
20 H 1.0079 tau( 20) = ( -0.00358 0.01620
0.37572 )
21 H 1.0079 tau( 21) = ( -0.16683 0.01049
0.48856 )
22 O 15.9994 tau( 22) = ( -0.12432 0.02691
0.37139 )
23 O 15.9994 tau( 23) = ( 0.21648 -0.01585
0.36068 )
24 O 15.9994 tau( 24) = ( 0.40080 -0.10840
0.56436 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
2 Sym.Ops. (with q -> -q+G )
G cutoff = 2135.9655 ( 46329 G-vectors) FFT grid: ( 96, 96, 72)
G cutoff = 854.3862 ( 11726 G-vectors) smooth grid: ( 60, 60, 45)
number of k points= 14
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( 0.0034141 0.0082566 0.5278176), wk = 0.1481481
k( 3) = ( -0.0122983 0.4607082 0.2023591), wk = 0.1481481
k( 4) = ( -0.0088842 0.4689648 0.7301767), wk = 0.1481481
k( 5) = ( -0.0157123 0.4524516 -0.3254586), wk = 0.1481481
k( 6) = ( 0.3340785 0.3174821 0.2023589), wk = 0.1481481
k( 7) = ( 0.3374925 0.3257386 0.7301766), wk = 0.1481481
k( 8) = ( 0.3306644 0.3092255 -0.3254587), wk = 0.1481481
k( 9) = ( 0.3217802 0.7781903 0.4047180), wk = 0.1481481
k( 10) = ( 0.3251942 0.7864468 0.9325357), wk = 0.1481481
k( 11) = ( 0.3183661 0.7699337 -0.1230996), wk = 0.1481481
k( 12) = ( 0.3463767 -0.1432261 -0.0000002), wk = 0.1481481
k( 13) = ( 0.3497908 -0.1349696 0.5278175), wk = 0.1481481
k( 14) = ( 0.3429627 -0.1514827 -0.5278178), wk = 0.1481481
PseudoPot. # 1 for O read from file:
...........................................
**************************************************************************
freq ( 1) = -2.359878 [THz] = -78.717056 [cm-1]
freq ( 2) = -1.530923 [THz] = -51.066079 [cm-1]
freq ( 3) = -0.696952 [THz] = -23.247808 [cm-1]
freq ( 4) = 2.115001 [THz] = 70.548839 [cm-1]
freq ( 5) = 3.247658 [THz] = 108.330216 [cm-1]
freq ( 6) = 3.465292 [THz] = 115.589687 [cm-1]
freq ( 7) = 3.541101 [THz] = 118.118429 [cm-1]
freq ( 8) = 3.579680 [THz] = 119.405283 [cm-1]
freq ( 9) = 3.680223 [THz] = 122.759021 [cm-1]
freq ( 10) = 4.297285 [THz] = 143.342013 [cm-1]
freq ( 11) = 4.609405 [THz] = 153.753216 [cm-1]
freq ( 12) = 4.832081 [THz] = 161.180874 [cm-1]
freq ( 13) = 5.407827 [THz] = 180.385703 [cm-1]
freq ( 14) = 5.452726 [THz] = 181.883359 [cm-1]
freq ( 15) = 5.677756 [THz] = 189.389549 [cm-1]
freq ( 16) = 5.781917 [THz] = 192.864006 [cm-1]
freq ( 17) = 6.004118 [THz] = 200.275833 [cm-1]
freq ( 18) = 6.084701 [THz] = 202.963792 [cm-1]
freq ( 19) = 6.110210 [THz] = 203.814674 [cm-1]
freq ( 20) = 6.468903 [THz] = 215.779367 [cm-1]
freq ( 21) = 6.712674 [THz] = 223.910710 [cm-1]
freq ( 22) = 7.033598 [THz] = 234.615591 [cm-1]
freq ( 23) = 7.041252 [THz] = 234.870873 [cm-1]
freq ( 24) = 7.351826 [THz] = 245.230518 [cm-1]
freq ( 25) = 8.259883 [THz] = 275.520032 [cm-1]
freq ( 26) = 8.661253 [THz] = 288.908293 [cm-1]
freq ( 27) = 8.710312 [THz] = 290.544738 [cm-1]
freq ( 28) = 10.183675 [THz] = 339.690830 [cm-1]
freq ( 29) = 10.457869 [THz] = 348.836948 [cm-1]
freq ( 30) = 10.875815 [THz] = 362.778126 [cm-1]
freq ( 31) = 11.488499 [THz] = 383.215065 [cm-1]
freq ( 32) = 11.773040 [THz] = 392.706339 [cm-1]
freq ( 33) = 12.102114 [THz] = 403.683073 [cm-1]
freq ( 34) = 12.378982 [THz] = 412.918392 [cm-1]
freq ( 35) = 12.618284 [THz] = 420.900651 [cm-1]
freq ( 36) = 13.994519 [THz] = 466.806911 [cm-1]
freq ( 37) = 14.245403 [THz] = 475.175498 [cm-1]
freq ( 38) = 15.119093 [THz] = 504.318655 [cm-1]
freq ( 39) = 16.639584 [THz] = 555.036769 [cm-1]
freq ( 40) = 16.858372 [THz] = 562.334752 [cm-1]
freq ( 41) = 18.044303 [THz] = 601.893164 [cm-1]
freq ( 42) = 18.722510 [THz] = 624.515709 [cm-1]
freq ( 43) = 19.208415 [THz] = 640.723752 [cm-1]
freq ( 44) = 20.899224 [THz] = 697.123070 [cm-1]
freq ( 45) = 21.444578 [THz] = 715.314126 [cm-1]
freq ( 46) = 22.268586 [THz] = 742.800079 [cm-1]
freq ( 47) = 22.638220 [THz] = 755.129744 [cm-1]
freq ( 48) = 22.791166 [THz] = 760.231467 [cm-1]
freq ( 49) = 23.164484 [THz] = 772.684025 [cm-1]
freq ( 50) = 23.667924 [THz] = 789.476971 [cm-1]
freq ( 51) = 24.576722 [THz] = 819.791208 [cm-1]
freq ( 52) = 24.981252 [THz] = 833.284858 [cm-1]
freq ( 53) = 25.032058 [THz] = 834.979572 [cm-1]
freq ( 54) = 25.580731 [THz] = 853.281326 [cm-1]
freq ( 55) = 25.842134 [THz] = 862.000808 [cm-1]
freq ( 56) = 27.767827 [THz] = 926.234993 [cm-1]
freq ( 57) = 28.721353 [THz] = 958.041216 [cm-1]
freq ( 58) = 31.895362 [THz] = 1063.914750 [cm-1]
freq ( 59) = 32.753698 [THz] = 1092.545749 [cm-1]
freq ( 60) = 33.392023 [THz] = 1113.837998 [cm-1]
freq ( 61) = 45.795196 [THz] = 1527.563314 [cm-1]
freq ( 62) = 46.047453 [THz] = 1535.977685 [cm-1]
freq ( 63) = 48.261380 [THz] = 1609.826369 [cm-1]
freq ( 64) = 48.345953 [THz] = 1612.647404 [cm-1]
freq ( 65) = 83.005499 [THz] = 2768.765402 [cm-1]
freq ( 66) = 83.167761 [THz] = 2774.177889 [cm-1]
freq ( 67) = 86.433862 [THz] = 2883.123286 [cm-1]
freq ( 68) = 87.951197 [THz] = 2933.736161 [cm-1]
freq ( 69) = 101.283875 [THz] = 3378.466408 [cm-1]
freq ( 70) = 101.458971 [THz] = 3384.306997 [cm-1]
freq ( 71) = 104.702428 [THz] = 3492.497055 [cm-1]
freq ( 72) = 105.263103 [THz] = 3511.199162 [cm-1]
**************************************************************************
Mode symmetry, C_1 (1) point group:
freq ( 1 - 1) = -78.7 [cm-1] --> A I+R
freq ( 2 - 2) = -51.1 [cm-1] --> A I+R
freq ( 3 - 3) = -23.2 [cm-1] --> A I+R
freq ( 4 - 4) = 70.5 [cm-1] --> A I+R
freq ( 5 - 5) = 108.3 [cm-1] --> A I+R
freq ( 6 - 6) = 115.6 [cm-1] --> A I+R
freq ( 7 - 7) = 118.1 [cm-1] --> A I+R
freq ( 8 - 8) = 119.4 [cm-1] --> A I+R
freq ( 9 - 9) = 122.8 [cm-1] --> A I+R
freq ( 10 - 10) = 143.3 [cm-1] --> A I+R
freq ( 11 - 11) = 153.8 [cm-1] --> A I+R
freq ( 12 - 12) = 161.2 [cm-1] --> A I+R
freq ( 13 - 13) = 180.4 [cm-1] --> A I+R
freq ( 14 - 14) = 181.9 [cm-1] --> A I+R
freq ( 15 - 15) = 189.4 [cm-1] --> A I+R
freq ( 16 - 16) = 192.9 [cm-1] --> A I+R
freq ( 17 - 17) = 200.3 [cm-1] --> A I+R
freq ( 18 - 18) = 203.0 [cm-1] --> A I+R
freq ( 19 - 19) = 203.8 [cm-1] --> A I+R
freq ( 20 - 20) = 215.8 [cm-1] --> A I+R
freq ( 21 - 21) = 223.9 [cm-1] --> A I+R
freq ( 22 - 22) = 234.6 [cm-1] --> A I+R
freq ( 23 - 23) = 234.9 [cm-1] --> A I+R
freq ( 24 - 24) = 245.2 [cm-1] --> A I+R
freq ( 25 - 25) = 275.5 [cm-1] --> A I+R
freq ( 26 - 26) = 288.9 [cm-1] --> A I+R
freq ( 27 - 27) = 290.5 [cm-1] --> A I+R
freq ( 28 - 28) = 339.7 [cm-1] --> A I+R
freq ( 29 - 29) = 348.8 [cm-1] --> A I+R
freq ( 30 - 30) = 362.8 [cm-1] --> A I+R
freq ( 31 - 31) = 383.2 [cm-1] --> A I+R
freq ( 32 - 32) = 392.7 [cm-1] --> A I+R
freq ( 33 - 33) = 403.7 [cm-1] --> A I+R
freq ( 34 - 34) = 412.9 [cm-1] --> A I+R
freq ( 35 - 35) = 420.9 [cm-1] --> A I+R
freq ( 36 - 36) = 466.8 [cm-1] --> A I+R
freq ( 37 - 37) = 475.2 [cm-1] --> A I+R
freq ( 38 - 38) = 504.3 [cm-1] --> A I+R
freq ( 39 - 39) = 555.0 [cm-1] --> A I+R
freq ( 40 - 40) = 562.3 [cm-1] --> A I+R
freq ( 41 - 41) = 601.9 [cm-1] --> A I+R
freq ( 42 - 42) = 624.5 [cm-1] --> A I+R
freq ( 43 - 43) = 640.7 [cm-1] --> A I+R
freq ( 44 - 44) = 697.1 [cm-1] --> A I+R
freq ( 45 - 45) = 715.3 [cm-1] --> A I+R
freq ( 46 - 46) = 742.8 [cm-1] --> A I+R
freq ( 47 - 47) = 755.1 [cm-1] --> A I+R
freq ( 48 - 48) = 760.2 [cm-1] --> A I+R
freq ( 49 - 49) = 772.7 [cm-1] --> A I+R
freq ( 50 - 50) = 789.5 [cm-1] --> A I+R
freq ( 51 - 51) = 819.8 [cm-1] --> A I+R
freq ( 52 - 52) = 833.3 [cm-1] --> A I+R
freq ( 53 - 53) = 835.0 [cm-1] --> A I+R
freq ( 54 - 54) = 853.3 [cm-1] --> A I+R
freq ( 55 - 55) = 862.0 [cm-1] --> A I+R
freq ( 56 - 56) = 926.2 [cm-1] --> A I+R
freq ( 57 - 57) = 958.0 [cm-1] --> A I+R
freq ( 58 - 58) = 1063.9 [cm-1] --> A I+R
freq ( 59 - 59) = 1092.5 [cm-1] --> A I+R
freq ( 60 - 60) = 1113.8 [cm-1] --> A I+R
freq ( 61 - 61) = 1527.6 [cm-1] --> A I+R
freq ( 62 - 62) = 1536.0 [cm-1] --> A I+R
freq ( 63 - 63) = 1609.8 [cm-1] --> A I+R
freq ( 64 - 64) = 1612.6 [cm-1] --> A I+R
freq ( 65 - 65) = 2768.8 [cm-1] --> A I+R
freq ( 66 - 66) = 2774.2 [cm-1] --> A I+R
freq ( 67 - 67) = 2883.1 [cm-1] --> A I+R
freq ( 68 - 68) = 2933.7 [cm-1] --> A I+R
freq ( 69 - 69) = 3378.5 [cm-1] --> A I+R
freq ( 70 - 70) = 3384.3 [cm-1] --> A I+R
freq ( 71 - 71) = 3492.5 [cm-1] --> A I+R
freq ( 72 - 72) = 3511.2 [cm-1] --> A I+R
PHONON : 15h32m CPU 15h37m WALL
INITIALIZATION:
phq_setup : 0.15s CPU 0.16s WALL ( 1 calls)
phq_init : 385.04s CPU 387.07s WALL ( 1 calls)
phq_init : 385.04s CPU 387.07s WALL ( 1 calls)
init_vloc : 1.53s CPU 1.53s WALL ( 1 calls)
init_us_1 : 0.61s CPU 0.62s WALL ( 1 calls)
newd : 0.92s CPU 0.95s WALL ( 1 calls)
dvanqq : 106.35s CPU 106.40s WALL ( 1 calls)
drho : 272.38s CPU 274.32s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 3.79s CPU 3.82s WALL ( 1 calls)
phqscf : 55534.33s CPU 55878.06s WALL ( 1 calls)
dynmatrix : 0.13s CPU 0.14s WALL ( 1 calls)
phqscf : 55534.33s CPU 55878.06s WALL ( 1 calls)
solve_linter : 55435.23s CPU 55769.41s WALL ( 72 calls)
drhodv : 98.47s CPU 100.10s WALL ( 72 calls)
dynmat0 : 3.79s CPU 3.82s WALL ( 1 calls)
dynmat_us : 1.95s CPU 1.97s WALL ( 1 calls)
d2ionq : 1.83s CPU 1.83s WALL ( 1 calls)
dynmat_us : 1.95s CPU 1.97s WALL ( 1 calls)
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
phqscf : 55534.33s CPU 55878.06s WALL ( 1 calls)
solve_linter : 55435.23s CPU 55769.41s WALL ( 72 calls)
solve_linter : 55435.23s CPU 55769.41s WALL ( 72 calls)
dvqpsi_us : 337.31s CPU 338.18s WALL ( 1008 calls)
ortho : 370.48s CPU 371.15s WALL ( 9170 calls)
cgsolve : 49214.63s CPU 49393.32s WALL ( 9170 calls)
incdrhoscf : 2167.86s CPU 2176.66s WALL ( 9170 calls)
addusddens : 749.71s CPU 753.02s WALL ( 727 calls)
vpsifft : 1627.28s CPU 1633.72s WALL ( 8162 calls)
dv_of_drho : 26.96s CPU 27.12s WALL ( 655 calls)
mix_pot : 16.63s CPU 32.99s WALL ( 655 calls)
psymdvscf : 80.32s CPU 80.47s WALL ( 655 calls)
newdq : 644.38s CPU 645.08s WALL ( 655 calls)
adddvscf : 192.58s CPU 192.76s WALL ( 8162 calls)
drhodvus : 7.92s CPU 16.56s WALL ( 72 calls)
dvqpsi_us : 337.31s CPU 338.18s WALL ( 1008 calls)
dvqpsi_us_on : 136.15s CPU 136.17s WALL ( 1008 calls)
cgsolve : 49214.63s CPU 49393.32s WALL ( 9170 calls)
ch_psi : 48372.36s CPU 48552.63s WALL ( 190115 calls)
ch_psi : 48372.36s CPU 48552.63s WALL ( 190115 calls)
h_psiq : 41569.42s CPU 41731.23s WALL ( 190115 calls)
last : 6631.03s CPU 6646.39s WALL ( 190115 calls)
h_psiq : 41569.42s CPU 41731.23s WALL ( 190115 calls)
firstfft : 19776.27s CPU 19911.63s WALL ( 8225708 calls)
secondfft : 13344.60s CPU 13306.67s WALL ( 8225708 calls)
add_vuspsi : 2204.21s CPU 2208.19s WALL ( 190115 calls)
incdrhoscf : 2167.86s CPU 2176.66s WALL ( 9170 calls)
addusdbec : 155.98s CPU 153.62s WALL ( 10178 calls)
drhodvus : 7.92s CPU 16.56s WALL ( 72 calls)
General routines
calbec : 5052.05s CPU 4946.57s WALL ( 403750 calls)
fft : 67.01s CPU 68.01s WALL ( 4736 calls)
ffts : 18.21s CPU 18.46s WALL ( 7647 calls)
fftw : 30217.80s CPU 30275.57s WALL (18562728 calls)
cinterpolate : 20.20s CPU 20.99s WALL ( 1382 calls)
davcio : 1.43s CPU 118.28s WALL ( 48045 calls)
write_rec : 1.15s CPU 25.97s WALL ( 727 calls)
PHONON : 15h32m CPU 15h37m WALL
This run was terminated on: 10:58:12 1Jan2015
And below is dynmat.x input files
&input fildyn='1pcell+has_IR.dyn', asr='zero-dim' /
and results
Program DYNMAT v.5.1 starts on 1Jan2015 at 11: 2:36
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
Reading Dynamical Matrix from file 1pcell+has_IR.dyn
...Force constants read
...epsilon and Z* not read (not found on file)
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.000000E+00
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 2.790782E-01
A direction for q was not specified:TO-LO splitting will be absent
Polarizability (A^3 units)
multiply by 1.000000 for Clausius-Mossotti correction
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
IR activities are in (D/A)^2/amu units
# mode [cm-1] [THz] IR
1 0.00 0.0000 0.0000
2 0.00 0.0000 0.0000
3 0.00 0.0000 0.0000
4 0.00 0.0000 0.0000
5 0.00 0.0000 0.0000
6 0.00 0.0000 0.0000
7 96.97 2.9071 0.0000
8 113.10 3.3906 0.0000
9 118.03 3.5385 0.0000
10 123.78 3.7110 0.0000
11 135.08 4.0497 0.0000
12 137.16 4.1121 0.0000
13 155.88 4.6733 0.0000
14 165.56 4.9632 0.0000
15 180.45 5.4097 0.0000
16 189.86 5.6920 0.0000
17 192.34 5.7663 0.0000
18 201.90 6.0528 0.0000
19 204.75 6.1382 0.0000
20 211.28 6.3341 0.0000
21 223.57 6.7023 0.0000
22 230.79 6.9188 0.0000
23 235.36 7.0560 0.0000
24 248.52 7.4504 0.0000
25 263.54 7.9007 0.0000
26 292.39 8.7656 0.0000
27 299.24 8.9710 0.0000
28 325.04 9.7446 0.0000
29 349.40 10.4747 0.0000
30 357.92 10.7302 0.0000
31 362.78 10.8759 0.0000
32 387.76 11.6249 0.0000
33 396.79 11.8954 0.0000
34 411.76 12.3442 0.0000
35 420.56 12.6079 0.0000
36 473.38 14.1916 0.0000
37 478.16 14.3349 0.0000
38 522.42 15.6618 0.0000
39 559.76 16.7812 0.0000
40 563.09 16.8810 0.0000
41 602.39 18.0592 0.0000
42 629.87 18.8831 0.0000
43 639.34 19.1668 0.0000
44 697.69 20.9161 0.0000
45 710.53 21.3013 0.0000
46 740.07 22.1866 0.0000
47 752.97 22.5735 0.0000
48 758.07 22.7265 0.0000
49 781.32 23.4235 0.0000
50 794.29 23.8121 0.0000
51 827.85 24.8184 0.0000
52 837.36 25.1033 0.0000
53 842.62 25.2610 0.0000
54 848.20 25.4285 0.0000
55 861.90 25.8392 0.0000
56 930.02 27.8814 0.0000
57 958.33 28.7300 0.0000
58 1062.91 31.8652 0.0000
59 1093.44 32.7805 0.0000
60 1116.51 33.4722 0.0000
61 1525.60 45.7364 0.0000
62 1549.33 46.4478 0.0000
63 1609.36 48.2473 0.0000
64 1612.39 48.3381 0.0000
65 2762.69 82.8233 0.0000
66 2783.07 83.4343 0.0000
67 2892.16 86.7047 0.0000
68 2930.94 87.8672 0.0000
69 3375.81 101.2042 0.0000
70 3387.57 101.5569 0.0000
71 3497.70 104.8584 0.0000
72 3511.93 105.2850 0.0000
DYNMAT : 12.13s CPU 12.14s WALL
This run was terminated on: 11: 2:48 1Jan2015
=------------------------------------------------------------------------------=
JOB DONE.
=----------------------------
Shaofeng Wang
Institute of Applied Ecology, CAS, China
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