mirror of https://gitlab.com/QEF/q-e.git
577 lines
46 KiB
Plaintext
577 lines
46 KiB
Plaintext
RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input h2o-mt-blyp-4.in
|
|
|
|
Program CP v.6.5 starts on 24Apr2020 at 20:23:48
|
|
|
|
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);
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
|
|
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
|
|
|
|
MPI processes distributed on 1 nodes
|
|
Fft bands division: nmany = 1
|
|
Reading input from h2o-mt-blyp-4.in
|
|
|
|
Job Title: Water Molecule
|
|
|
|
|
|
Atomic Pseudopotentials Parameters
|
|
----------------------------------
|
|
|
|
Reading pseudopotential for specie # 1 from file :
|
|
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.blyp-mt.UPF
|
|
file type is UPF v.2
|
|
|
|
Reading pseudopotential for specie # 2 from file :
|
|
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/H.blyp-vbc.UPF
|
|
file type is UPF v.2
|
|
|
|
|
|
Main Simulation Parameters (from input)
|
|
---------------------------------------
|
|
Restart Mode = 1 restart
|
|
Number of MD Steps = 200
|
|
Print out every 100 MD Steps
|
|
Reads from unit = 51
|
|
Writes to unit = 51
|
|
MD Simulation time step = 5.00
|
|
Electronic fictitious mass (emass) = 400.00
|
|
emass cut-off = 2.50
|
|
|
|
Simulation Cell Parameters (from input)
|
|
external pressure = 0.00 [KBar]
|
|
wmass (calculated) = 2493.41 [AU]
|
|
ibrav = 14
|
|
alat = 12.00000000
|
|
a1 = 12.00000000 0.00000000 0.00000000
|
|
a2 = 0.00000000 12.00000000 0.00000000
|
|
a3 = 0.00000000 0.00000000 12.00000000
|
|
|
|
b1 = 0.08333333 0.00000000 0.00000000
|
|
b2 = 0.00000000 0.08333333 0.00000000
|
|
b3 = 0.00000000 0.00000000 0.08333333
|
|
omega = 1728.00000000
|
|
|
|
Energy Cut-offs
|
|
---------------
|
|
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
|
|
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
|
|
NOTA BENE: refg, mmx = 0.050000 7680
|
|
Eigenvalues calculated without the kinetic term contribution
|
|
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300
|
|
Electron dynamics with newton equations
|
|
Electron dynamics : the temperature is not controlled
|
|
|
|
Electronic states
|
|
-----------------
|
|
Number of Electrons= 8, of States = 4
|
|
Occupation numbers :
|
|
2.00 2.00 2.00 2.00
|
|
|
|
|
|
Exchange and correlations functionals
|
|
-------------------------------------
|
|
Exchange-correlation= SLA LYP B88 BLYP
|
|
( 1 3 1 3 0 0 0)
|
|
|
|
|
|
Ions Simulation Parameters
|
|
--------------------------
|
|
Ions are allowed to move
|
|
Ions dynamics with newton equations
|
|
the temperature is computed for 6 degrees of freedom
|
|
ion dynamics with fricp = 0.0000 and greasp = 1.0000
|
|
Ionic position (from input)
|
|
sorted by specie, and converted to real a.u. coordinates
|
|
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
|
|
0.009900 0.009900 0.000000
|
|
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
|
|
1.832500 -0.224300 -0.000100
|
|
-0.224300 1.832500 0.000200
|
|
Ionic position will be re-read from restart file
|
|
|
|
NOT all atoms are allowed to move
|
|
indx ..x.. ..y.. ..z..
|
|
1 F F F
|
|
Ionic temperature is not controlled
|
|
|
|
|
|
Cell Dynamics Parameters (from STDIN)
|
|
-------------------------------------
|
|
internal stress tensor calculated
|
|
Starting cell generated from CELLDM
|
|
Cell parameters will be re-read from restart file
|
|
Constant VOLUME Molecular dynamics
|
|
cell parameters are not allowed to move
|
|
|
|
Verbosity: iverbosity = 1
|
|
|
|
|
|
|
|
Simulation dimensions initialization
|
|
------------------------------------
|
|
|
|
unit vectors of full simulation cell
|
|
in real space: in reciprocal space (units 2pi/alat):
|
|
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
|
|
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
|
|
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 3673 3673 917 167037 167037 20815
|
|
|
|
|
|
Real Mesh
|
|
---------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
72 72 72 72 72 72 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
|
Local number of cell to store the grid ( nrxx ) = 373248
|
|
Number of x-y planes for each processors:
|
|
| 72, 72 |
|
|
|
|
Smooth Real Mesh
|
|
----------------
|
|
Global Dimensions Local Dimensions Processor Grid
|
|
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
|
|
72 72 72 72 72 72 1 1 1
|
|
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
|
|
Local number of cell to store the grid ( nrxx ) = 373248
|
|
Number of x-y planes for each processors:
|
|
| 72, 72 |
|
|
|
|
Reciprocal Space Mesh
|
|
---------------------
|
|
Large Mesh
|
|
Global(ngm_g) MinLocal MaxLocal Average
|
|
83519 83519 83519 83519.00
|
|
Smooth Mesh
|
|
Global(ngms_g) MinLocal MaxLocal Average
|
|
83519 83519 83519 83519.00
|
|
Wave function Mesh
|
|
Global(ngw_g) MinLocal MaxLocal Average
|
|
10408 10408 10408 10408.00
|
|
|
|
|
|
System geometry initialization
|
|
------------------------------
|
|
cell parameters read from restart file
|
|
ibrav = 14 cell parameters
|
|
|
|
|
|
cell at current step : h(t)
|
|
12.00000 0.00000 0.00000
|
|
0.00000 12.00000 0.00000
|
|
0.00000 0.00000 12.00000
|
|
|
|
cell at previous step : h(t-dt)
|
|
12.00000 0.00000 0.00000
|
|
0.00000 12.00000 0.00000
|
|
0.00000 0.00000 12.00000
|
|
|
|
|
|
Matrix Multiplication Performances
|
|
ortho mmul, time for parallel driver = 0.00000 with 1 procs
|
|
|
|
Constraints matrixes will be distributed block like on
|
|
ortho sub-group = 1* 1 procs
|
|
|
|
|
|
|
|
Pseudopotentials initialization
|
|
-------------------------------
|
|
|
|
|
|
Common initialization
|
|
|
|
Specie: 1
|
|
1 indv= 1 ang. mom= 0
|
|
|
|
dion
|
|
0.2253
|
|
|
|
Specie: 2
|
|
|
|
dion
|
|
|
|
Cell parameters from input file are used in electron mass preconditioning
|
|
init_tpiba2= 0.27415568
|
|
|
|
Short Legend and Physical Units in the Output
|
|
---------------------------------------------
|
|
NFI [int] - step index
|
|
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
|
|
TEMPH [K] - Temperature of the fictitious cell dynamics
|
|
TEMP [K] - Ionic temperature
|
|
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
|
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
|
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
|
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
|
|
|
|
|
formf: eself= 18.94976
|
|
formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
|
|
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
|
|
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
|
|
formf: vps(g=0)= -0.0061912 rhops(g=0)= -0.0033232
|
|
formf: vps(g=0)= -0.0060616 rhops(g=0)= -0.0031806
|
|
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
|
|
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
|
|
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
|
|
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
|
|
formf: vps(g=0)= -0.0011639 rhops(g=0)= -0.0005539
|
|
formf: vps(g=0)= -0.0011390 rhops(g=0)= -0.0005301
|
|
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
|
|
Delta V(G=0): 0.009308Ry, 0.253295eV
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
331 0.000219539750992 0.0 109.42 -17.175855045249 -17.175855045249 -17.174789485525 -17.174569945774 0.0000 0.0000 0.0000 0.0000
|
|
332 0.000174152577049 0.0 88.48 -17.175602189486 -17.175602189486 -17.174743301052 -17.174569148475 0.0000 0.0000 0.0000 0.0000
|
|
333 0.000133389665228 0.0 69.15 -17.175370717403 -17.175370717403 -17.174701841863 -17.174568452198 0.0000 0.0000 0.0000 0.0000
|
|
334 0.000098385664551 0.0 52.03 -17.175167675862 -17.175167675862 -17.174666210287 -17.174567824622 0.0000 0.0000 0.0000 0.0000
|
|
335 0.000070015689798 0.0 37.68 -17.174999601500 -17.174999601500 -17.174637338501 -17.174567322811 0.0000 0.0000 0.0000 0.0000
|
|
336 0.000049053206358 0.0 26.60 -17.174872188336 -17.174872188336 -17.174615933526 -17.174566880320 0.0000 0.0000 0.0000 0.0000
|
|
337 0.000036203681240 0.0 19.21 -17.174790309481 -17.174790309481 -17.174602793426 -17.174566589744 0.0000 0.0000 0.0000 0.0000
|
|
338 0.000031998373270 0.0 15.81 -17.174757460996 -17.174757460996 -17.174598521908 -17.174566523535 0.0000 0.0000 0.0000 0.0000
|
|
339 0.000036626207966 0.0 16.56 -17.174775270501 -17.174775270501 -17.174603244021 -17.174566617813 0.0000 0.0000 0.0000 0.0000
|
|
340 0.000049821020628 0.0 21.45 -17.174843515746 -17.174843515746 -17.174616737969 -17.174566916948 0.0000 0.0000 0.0000 0.0000
|
|
341 0.000070887659624 0.0 30.36 -17.174959907903 -17.174959907903 -17.174638223622 -17.174567335963 0.0000 0.0000 0.0000 0.0000
|
|
342 0.000098864899355 0.0 42.99 -17.175120512813 -17.175120512813 -17.174666684550 -17.174567819650 0.0000 0.0000 0.0000 0.0000
|
|
343 0.000132734150110 0.0 58.94 -17.175320160403 -17.175320160403 -17.174701092655 -17.174568358505 0.0000 0.0000 0.0000 0.0000
|
|
344 0.000171551624619 0.0 77.69 -17.175552723384 -17.175552723384 -17.174740444898 -17.174568893273 0.0000 0.0000 0.0000 0.0000
|
|
345 0.000214429139440 0.0 98.68 -17.175811496059 -17.175811496059 -17.174783873660 -17.174569444521 0.0000 0.0000 0.0000 0.0000
|
|
346 0.000260383513064 0.0 121.26 -17.176089226369 -17.176089226369 -17.174830410938 -17.174570027425 0.0000 0.0000 0.0000 0.0000
|
|
347 0.000308164013075 0.0 144.80 -17.176378161879 -17.176378161879 -17.174878786591 -17.174570622578 0.0000 0.0000 0.0000 0.0000
|
|
348 0.000356189761901 0.0 168.66 -17.176670276033 -17.176670276033 -17.174927437925 -17.174571248163 0.0000 0.0000 0.0000 0.0000
|
|
349 0.000402664516016 0.0 192.21 -17.176957414956 -17.176957414956 -17.174974474456 -17.174571809940 0.0000 0.0000 0.0000 0.0000
|
|
350 0.000445834676432 0.0 214.86 -17.177231936480 -17.177231936480 -17.175018167838 -17.174572333161 0.0000 0.0000 0.0000 0.0000
|
|
351 0.000484268681820 0.0 236.08 -17.177486949993 -17.177486949993 -17.175057071122 -17.174572802441 0.0000 0.0000 0.0000 0.0000
|
|
352 0.000517020930830 0.0 255.38 -17.177716637089 -17.177716637089 -17.175090242093 -17.174573221162 0.0000 0.0000 0.0000 0.0000
|
|
353 0.000543610588411 0.0 272.33 -17.177916377469 -17.177916377469 -17.175117290211 -17.174573679623 0.0000 0.0000 0.0000 0.0000
|
|
354 0.000563853155617 0.0 286.59 -17.178082404062 -17.178082404062 -17.175137967582 -17.174574114426 0.0000 0.0000 0.0000 0.0000
|
|
355 0.000577660836673 0.0 297.88 -17.178211945677 -17.178211945677 -17.175152260371 -17.174574599534 0.0000 0.0000 0.0000 0.0000
|
|
356 0.000584928730643 0.0 306.00 -17.178302895496 -17.178302895496 -17.175160019233 -17.174575090503 0.0000 0.0000 0.0000 0.0000
|
|
357 0.000585561535015 0.0 310.85 -17.178353921495 -17.178353921495 -17.175161046838 -17.174575485303 0.0000 0.0000 0.0000 0.0000
|
|
358 0.000579603666481 0.0 312.40 -17.178364850539 -17.178364850539 -17.175155477689 -17.174575874023 0.0000 0.0000 0.0000 0.0000
|
|
359 0.000567372793002 0.0 310.68 -17.178336363593 -17.178336363593 -17.175143491469 -17.174576118676 0.0000 0.0000 0.0000 0.0000
|
|
360 0.000549505249264 0.0 305.83 -17.178270495362 -17.178270495362 -17.175125856099 -17.174576350850 0.0000 0.0000 0.0000 0.0000
|
|
361 0.000526881872227 0.0 298.04 -17.178170025234 -17.178170025234 -17.175103388258 -17.174576506386 0.0000 0.0000 0.0000 0.0000
|
|
362 0.000500470209638 0.0 287.57 -17.178038486195 -17.178038486195 -17.175077055770 -17.174576585560 0.0000 0.0000 0.0000 0.0000
|
|
363 0.000471170853177 0.0 274.73 -17.177879913818 -17.177879913818 -17.175047838373 -17.174576667520 0.0000 0.0000 0.0000 0.0000
|
|
364 0.000439733870133 0.0 259.85 -17.177698445750 -17.177698445750 -17.175016448890 -17.174576715019 0.0000 0.0000 0.0000 0.0000
|
|
365 0.000406763086318 0.0 243.32 -17.177498377588 -17.177498377588 -17.174983510659 -17.174576747572 0.0000 0.0000 0.0000 0.0000
|
|
366 0.000372784077905 0.0 225.50 -17.177284011720 -17.177284011720 -17.174949518035 -17.174576733958 0.0000 0.0000 0.0000 0.0000
|
|
367 0.000338317876516 0.0 206.78 -17.177059702439 -17.177059702439 -17.174914975741 -17.174576657865 0.0000 0.0000 0.0000 0.0000
|
|
368 0.000303918084076 0.0 187.55 -17.176829812243 -17.176829812243 -17.174880428000 -17.174576509916 0.0000 0.0000 0.0000 0.0000
|
|
369 0.000270163872637 0.0 168.17 -17.176598700980 -17.176598700980 -17.174846499254 -17.174576335382 0.0000 0.0000 0.0000 0.0000
|
|
370 0.000237625270465 0.0 149.00 -17.176370554895 -17.176370554895 -17.174813757400 -17.174576132129 0.0000 0.0000 0.0000 0.0000
|
|
371 0.000206823653876 0.0 130.40 -17.176149319829 -17.176149319829 -17.174782670260 -17.174575846606 0.0000 0.0000 0.0000 0.0000
|
|
372 0.000178201325683 0.0 112.68 -17.175938869820 -17.175938869820 -17.174753793993 -17.174575592667 0.0000 0.0000 0.0000 0.0000
|
|
373 0.000152100151608 0.0 96.17 -17.175742643298 -17.175742643298 -17.174727432372 -17.174575332221 0.0000 0.0000 0.0000 0.0000
|
|
374 0.000128750211261 0.0 81.15 -17.175563795511 -17.175563795511 -17.174703820358 -17.174575070146 0.0000 0.0000 0.0000 0.0000
|
|
375 0.000108276154147 0.0 67.88 -17.175405138223 -17.175405138223 -17.174683104955 -17.174574828801 0.0000 0.0000 0.0000 0.0000
|
|
376 0.000090730861854 0.0 56.60 -17.175269027857 -17.175269027857 -17.174665283274 -17.174574552412 0.0000 0.0000 0.0000 0.0000
|
|
377 0.000076155233456 0.0 47.51 -17.175157627252 -17.175157627252 -17.174650518740 -17.174574363506 0.0000 0.0000 0.0000 0.0000
|
|
378 0.000064645154410 0.0 40.77 -17.175072533854 -17.175072533854 -17.174638821833 -17.174574176679 0.0000 0.0000 0.0000 0.0000
|
|
379 0.000056391910511 0.0 36.48 -17.175015082474 -17.175015082474 -17.174630396129 -17.174574004219 0.0000 0.0000 0.0000 0.0000
|
|
380 0.000051666560525 0.0 34.70 -17.174986286378 -17.174986286378 -17.174625606718 -17.174573940158 0.0000 0.0000 0.0000 0.0000
|
|
381 0.000050749958053 0.0 35.46 -17.174986515894 -17.174986515894 -17.174624665754 -17.174573915796 0.0000 0.0000 0.0000 0.0000
|
|
382 0.000053843007438 0.0 38.70 -17.175015700912 -17.175015700912 -17.174627820540 -17.174573977533 0.0000 0.0000 0.0000 0.0000
|
|
383 0.000061004901034 0.0 44.35 -17.175073149156 -17.175073149156 -17.174635138820 -17.174574133919 0.0000 0.0000 0.0000 0.0000
|
|
384 0.000072151884430 0.0 52.28 -17.175157563273 -17.175157563273 -17.174646480357 -17.174574328473 0.0000 0.0000 0.0000 0.0000
|
|
385 0.000087108362208 0.0 62.35 -17.175267281625 -17.175267281625 -17.174661687561 -17.174574579199 0.0000 0.0000 0.0000 0.0000
|
|
386 0.000105664501492 0.0 74.35 -17.175400225035 -17.175400225035 -17.174680485373 -17.174574820871 0.0000 0.0000 0.0000 0.0000
|
|
387 0.000127591883471 0.0 88.09 -17.175554168664 -17.175554168664 -17.174702716002 -17.174575124119 0.0000 0.0000 0.0000 0.0000
|
|
388 0.000152600120926 0.0 103.32 -17.175726406692 -17.175726406692 -17.174727979735 -17.174575379614 0.0000 0.0000 0.0000 0.0000
|
|
389 0.000180263745102 0.0 119.78 -17.175914054183 -17.175914054183 -17.174755926386 -17.174575662641 0.0000 0.0000 0.0000 0.0000
|
|
390 0.000209979422708 0.0 137.20 -17.176113712460 -17.176113712460 -17.174785920455 -17.174575941032 0.0000 0.0000 0.0000 0.0000
|
|
391 0.000241002101880 0.0 155.28 -17.176321602898 -17.176321602898 -17.174817178999 -17.174576176897 0.0000 0.0000 0.0000 0.0000
|
|
392 0.000272559023096 0.0 173.68 -17.176533697137 -17.176533697137 -17.174848902685 -17.174576343662 0.0000 0.0000 0.0000 0.0000
|
|
393 0.000303986033204 0.0 192.07 -17.176745907695 -17.176745907695 -17.174880456226 -17.174576470193 0.0000 0.0000 0.0000 0.0000
|
|
394 0.000334811785847 0.0 210.07 -17.176954012727 -17.176954012727 -17.174911265379 -17.174576453593 0.0000 0.0000 0.0000 0.0000
|
|
395 0.000364738924564 0.0 227.31 -17.177154013172 -17.177154013172 -17.174941124516 -17.174576385592 0.0000 0.0000 0.0000 0.0000
|
|
396 0.000393530265318 0.0 243.39 -17.177341865548 -17.177341865548 -17.174969856875 -17.174576326610 0.0000 0.0000 0.0000 0.0000
|
|
397 0.000420869566454 0.0 257.93 -17.177513366760 -17.177513366760 -17.174997105815 -17.174576236249 0.0000 0.0000 0.0000 0.0000
|
|
398 0.000446276357118 0.0 270.56 -17.177664324206 -17.177664324206 -17.175022395055 -17.174576118698 0.0000 0.0000 0.0000 0.0000
|
|
399 0.000469117947463 0.0 280.91 -17.177790627300 -17.177790627300 -17.175045080497 -17.174575962549 0.0000 0.0000 0.0000 0.0000
|
|
400 0.000488701791913 0.0 288.70 -17.177888458143 -17.177888458143 -17.175064438785 -17.174575736993 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./h2o_51.save/
|
|
restart : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
401 0.000504385653933 0.0 293.64 -17.177954624186 -17.177954624186 -17.175079882888 -17.174575497234 0.0000 0.0000 0.0000 0.0000
|
|
402 0.000515641178221 0.0 295.55 -17.177986538535 -17.177986538535 -17.175090837320 -17.174575196142 0.0000 0.0000 0.0000 0.0000
|
|
403 0.000522037203700 0.0 294.29 -17.177982561088 -17.177982561088 -17.175096992293 -17.174574955089 0.0000 0.0000 0.0000 0.0000
|
|
404 0.000523174404174 0.0 289.81 -17.177941522238 -17.177941522238 -17.175097763278 -17.174574588874 0.0000 0.0000 0.0000 0.0000
|
|
405 0.000518630019489 0.0 282.13 -17.177863311080 -17.177863311080 -17.175092840878 -17.174574210858 0.0000 0.0000 0.0000 0.0000
|
|
406 0.000507967787918 0.0 271.37 -17.177748427697 -17.177748427697 -17.175081731269 -17.174573763481 0.0000 0.0000 0.0000 0.0000
|
|
407 0.000490830222889 0.0 257.70 -17.177598374933 -17.177598374933 -17.175064160723 -17.174573330500 0.0000 0.0000 0.0000 0.0000
|
|
408 0.000467080233948 0.0 241.38 -17.177415443739 -17.177415443739 -17.175039893900 -17.174572813666 0.0000 0.0000 0.0000 0.0000
|
|
409 0.000436934098673 0.0 222.76 -17.177203091566 -17.177203091566 -17.175009159434 -17.174572225335 0.0000 0.0000 0.0000 0.0000
|
|
410 0.000401034522516 0.0 202.22 -17.176965809968 -17.176965809968 -17.174972572904 -17.174571538381 0.0000 0.0000 0.0000 0.0000
|
|
411 0.000360444134950 0.0 180.22 -17.176709245605 -17.176709245605 -17.174931317225 -17.174570873090 0.0000 0.0000 0.0000 0.0000
|
|
412 0.000316570168169 0.0 157.27 -17.176439786697 -17.176439786697 -17.174886791746 -17.174570221578 0.0000 0.0000 0.0000 0.0000
|
|
413 0.000271049044647 0.0 133.93 -17.176164486601 -17.176164486601 -17.174840605493 -17.174569556449 0.0000 0.0000 0.0000 0.0000
|
|
414 0.000225615921144 0.0 110.77 -17.175890917951 -17.175890917951 -17.174794516038 -17.174568900116 0.0000 0.0000 0.0000 0.0000
|
|
415 0.000181974390085 0.0 88.43 -17.175626861033 -17.175626861033 -17.174750228171 -17.174568253781 0.0000 0.0000 0.0000 0.0000
|
|
416 0.000141671955977 0.0 67.52 -17.175380128334 -17.175380128334 -17.174709364556 -17.174567692600 0.0000 0.0000 0.0000 0.0000
|
|
417 0.000105992356954 0.0 48.66 -17.175158104355 -17.175158104355 -17.174673194128 -17.174567201771 0.0000 0.0000 0.0000 0.0000
|
|
418 0.000075880340670 0.0 32.45 -17.174967545179 -17.174967545179 -17.174642662674 -17.174566782333 0.0000 0.0000 0.0000 0.0000
|
|
419 0.000051923998759 0.0 19.41 -17.174814342240 -17.174814342240 -17.174618420875 -17.174566496876 0.0000 0.0000 0.0000 0.0000
|
|
420 0.000034412268347 0.0 9.99 -17.174703146883 -17.174703146883 -17.174600727351 -17.174566315083 0.0000 0.0000 0.0000 0.0000
|
|
421 0.000023460280181 0.0 4.52 -17.174637373804 -17.174637373804 -17.174589717120 -17.174566256840 0.0000 0.0000 0.0000 0.0000
|
|
422 0.000019162023001 0.0 3.19 -17.174619046845 -17.174619046845 -17.174585466076 -17.174566304053 0.0000 0.0000 0.0000 0.0000
|
|
423 0.000021708020811 0.0 6.06 -17.174648783813 -17.174648783813 -17.174588115563 -17.174566407542 0.0000 0.0000 0.0000 0.0000
|
|
424 0.000031411990651 0.0 13.02 -17.174725919344 -17.174725919344 -17.174598030393 -17.174566618403 0.0000 0.0000 0.0000 0.0000
|
|
425 0.000048622893779 0.0 23.82 -17.174848324093 -17.174848324093 -17.174615536490 -17.174566913597 0.0000 0.0000 0.0000 0.0000
|
|
426 0.000073549063840 0.0 38.07 -17.175012500611 -17.175012500611 -17.174640824471 -17.174567275407 0.0000 0.0000 0.0000 0.0000
|
|
427 0.000106060486917 0.0 55.33 -17.175213651111 -17.175213651111 -17.174673739452 -17.174567678965 0.0000 0.0000 0.0000 0.0000
|
|
428 0.000145540868976 0.0 75.03 -17.175445890324 -17.175445890324 -17.174713670861 -17.174568129992 0.0000 0.0000 0.0000 0.0000
|
|
429 0.000190835610140 0.0 96.63 -17.175702472367 -17.175702472367 -17.174759459365 -17.174568623755 0.0000 0.0000 0.0000 0.0000
|
|
430 0.000240298288954 0.0 119.54 -17.175976073475 -17.175976073475 -17.174809408297 -17.174569110008 0.0000 0.0000 0.0000 0.0000
|
|
431 0.000291904305329 0.0 143.22 -17.176259235619 -17.176259235619 -17.174861537350 -17.174569633045 0.0000 0.0000 0.0000 0.0000
|
|
432 0.000343397241944 0.0 167.12 -17.176544484229 -17.176544484229 -17.174913604680 -17.174570207438 0.0000 0.0000 0.0000 0.0000
|
|
433 0.000392451630103 0.0 190.75 -17.176824451647 -17.176824451647 -17.174963219819 -17.174570768189 0.0000 0.0000 0.0000 0.0000
|
|
434 0.000436860825950 0.0 213.62 -17.177092223982 -17.177092223982 -17.175008236494 -17.174571375668 0.0000 0.0000 0.0000 0.0000
|
|
435 0.000474754321405 0.0 235.27 -17.177341284461 -17.177341284461 -17.175046757762 -17.174572003440 0.0000 0.0000 0.0000 0.0000
|
|
436 0.000504820004733 0.0 255.22 -17.177565753658 -17.177565753658 -17.175077410418 -17.174572590414 0.0000 0.0000 0.0000 0.0000
|
|
437 0.000526474909576 0.0 273.04 -17.177760694359 -17.177760694359 -17.175099620275 -17.174573145366 0.0000 0.0000 0.0000 0.0000
|
|
438 0.000539916561370 0.0 288.30 -17.177922197901 -17.177922197901 -17.175113585177 -17.174573668615 0.0000 0.0000 0.0000 0.0000
|
|
439 0.000546013340583 0.0 300.63 -17.178047475096 -17.178047475096 -17.175120171129 -17.174574157788 0.0000 0.0000 0.0000 0.0000
|
|
440 0.000546049051756 0.0 309.73 -17.178134749876 -17.178134749876 -17.175120555844 -17.174574506792 0.0000 0.0000 0.0000 0.0000
|
|
441 0.000541399753285 0.0 315.37 -17.178183525406 -17.178183525406 -17.175116235547 -17.174574835794 0.0000 0.0000 0.0000 0.0000
|
|
442 0.000533235095492 0.0 317.48 -17.178194173052 -17.178194173052 -17.175108402106 -17.174575167011 0.0000 0.0000 0.0000 0.0000
|
|
443 0.000522311747310 0.0 316.09 -17.178167881261 -17.178167881261 -17.175097780890 -17.174575469143 0.0000 0.0000 0.0000 0.0000
|
|
444 0.000508892064287 0.0 311.38 -17.178106584869 -17.178106584869 -17.175084585437 -17.174575693373 0.0000 0.0000 0.0000 0.0000
|
|
445 0.000492782781359 0.0 303.61 -17.178012965342 -17.178012965342 -17.175068686599 -17.174575903818 0.0000 0.0000 0.0000 0.0000
|
|
446 0.000473471580501 0.0 293.16 -17.177890061059 -17.177890061059 -17.175049510459 -17.174576038879 0.0000 0.0000 0.0000 0.0000
|
|
447 0.000450344751627 0.0 280.43 -17.177741342694 -17.177741342694 -17.175026468740 -17.174576123988 0.0000 0.0000 0.0000 0.0000
|
|
448 0.000422958106155 0.0 265.86 -17.177570496664 -17.177570496664 -17.174999099436 -17.174576141329 0.0000 0.0000 0.0000 0.0000
|
|
449 0.000391302677752 0.0 249.83 -17.177381422542 -17.177381422542 -17.174967360199 -17.174576057521 0.0000 0.0000 0.0000 0.0000
|
|
450 0.000355988415136 0.0 232.71 -17.177178317973 -17.177178317973 -17.174931900822 -17.174575912407 0.0000 0.0000 0.0000 0.0000
|
|
451 0.000318263680639 0.0 214.81 -17.176965577076 -17.176965577076 -17.174894019028 -17.174575755347 0.0000 0.0000 0.0000 0.0000
|
|
452 0.000279832931600 0.0 196.42 -17.176747610491 -17.176747610491 -17.174855414053 -17.174575581122 0.0000 0.0000 0.0000 0.0000
|
|
453 0.000242522611479 0.0 177.77 -17.176528780207 -17.176528780207 -17.174817962125 -17.174575439514 0.0000 0.0000 0.0000 0.0000
|
|
454 0.000207913565832 0.0 159.12 -17.176313176324 -17.176313176324 -17.174783289062 -17.174575375497 0.0000 0.0000 0.0000 0.0000
|
|
455 0.000177077532994 0.0 140.73 -17.176104494125 -17.176104494125 -17.174752453699 -17.174575376166 0.0000 0.0000 0.0000 0.0000
|
|
456 0.000150498218387 0.0 122.90 -17.175906049351 -17.175906049351 -17.174725831738 -17.174575333520 0.0000 0.0000 0.0000 0.0000
|
|
457 0.000128169081229 0.0 105.96 -17.175721154699 -17.175721154699 -17.174703460828 -17.174575291746 0.0000 0.0000 0.0000 0.0000
|
|
458 0.000109782429205 0.0 90.28 -17.175553049922 -17.175553049922 -17.174685054969 -17.174575272539 0.0000 0.0000 0.0000 0.0000
|
|
459 0.000094904491096 0.0 76.20 -17.175404879748 -17.175404879748 -17.174670172010 -17.174575267519 0.0000 0.0000 0.0000 0.0000
|
|
460 0.000083080915167 0.0 64.09 -17.175279600553 -17.175279600553 -17.174658379860 -17.174575298945 0.0000 0.0000 0.0000 0.0000
|
|
461 0.000073883396555 0.0 54.25 -17.175179642673 -17.175179642673 -17.174649195942 -17.174575312545 0.0000 0.0000 0.0000 0.0000
|
|
462 0.000066952337732 0.0 46.91 -17.175106863994 -17.175106863994 -17.174642278405 -17.174575326067 0.0000 0.0000 0.0000 0.0000
|
|
463 0.000062079785538 0.0 42.20 -17.175062413010 -17.175062413010 -17.174637439475 -17.174575359689 0.0000 0.0000 0.0000 0.0000
|
|
464 0.000059323046687 0.0 40.20 -17.175046720315 -17.175046720315 -17.174634673240 -17.174575350193 0.0000 0.0000 0.0000 0.0000
|
|
465 0.000059087840926 0.0 40.85 -17.175059816457 -17.175059816457 -17.174634395875 -17.174575308034 0.0000 0.0000 0.0000 0.0000
|
|
466 0.000062107562840 0.0 44.07 -17.175101454374 -17.175101454374 -17.174637402087 -17.174575294524 0.0000 0.0000 0.0000 0.0000
|
|
467 0.000069283572556 0.0 49.71 -17.175171000151 -17.175171000151 -17.174644544395 -17.174575260822 0.0000 0.0000 0.0000 0.0000
|
|
468 0.000081420474831 0.0 57.60 -17.175267588302 -17.175267588302 -17.174656680257 -17.174575259782 0.0000 0.0000 0.0000 0.0000
|
|
469 0.000098947061363 0.0 67.55 -17.175389847356 -17.175389847356 -17.174674235883 -17.174575288822 0.0000 0.0000 0.0000 0.0000
|
|
470 0.000121726939956 0.0 79.41 -17.175535903370 -17.175535903370 -17.174697123050 -17.174575396110 0.0000 0.0000 0.0000 0.0000
|
|
471 0.000149031177633 0.0 92.98 -17.175703245228 -17.175703245228 -17.174724602896 -17.174575571719 0.0000 0.0000 0.0000 0.0000
|
|
472 0.000179681314766 0.0 108.08 -17.175888836193 -17.175888836193 -17.174755472735 -17.174575791420 0.0000 0.0000 0.0000 0.0000
|
|
473 0.000212310734317 0.0 124.51 -17.176089280190 -17.176089280190 -17.174788360746 -17.174576050012 0.0000 0.0000 0.0000 0.0000
|
|
474 0.000245654405063 0.0 142.04 -17.176300837523 -17.176300837523 -17.174821889733 -17.174576235328 0.0000 0.0000 0.0000 0.0000
|
|
475 0.000278777573350 0.0 160.39 -17.176519810944 -17.176519810944 -17.174855193663 -17.174576416089 0.0000 0.0000 0.0000 0.0000
|
|
476 0.000311180944744 0.0 179.21 -17.176742255988 -17.176742255988 -17.174887706764 -17.174576525819 0.0000 0.0000 0.0000 0.0000
|
|
477 0.000342763689611 0.0 198.12 -17.176964211981 -17.176964211981 -17.174919396589 -17.174576632899 0.0000 0.0000 0.0000 0.0000
|
|
478 0.000373673749442 0.0 216.68 -17.177181374993 -17.177181374993 -17.174950351548 -17.174576677798 0.0000 0.0000 0.0000 0.0000
|
|
479 0.000404104062353 0.0 234.41 -17.177389302878 -17.177389302878 -17.174980819095 -17.174576715032 0.0000 0.0000 0.0000 0.0000
|
|
480 0.000434107143490 0.0 250.84 -17.177583252932 -17.177583252932 -17.175010817016 -17.174576709872 0.0000 0.0000 0.0000 0.0000
|
|
481 0.000463478871943 0.0 265.50 -17.177758484785 -17.177758484785 -17.175040183896 -17.174576705024 0.0000 0.0000 0.0000 0.0000
|
|
482 0.000491730849981 0.0 277.99 -17.177910261940 -17.177910261940 -17.175068339836 -17.174576608986 0.0000 0.0000 0.0000 0.0000
|
|
483 0.000518125408063 0.0 287.93 -17.178034422067 -17.178034422067 -17.175094661069 -17.174576535661 0.0000 0.0000 0.0000 0.0000
|
|
484 0.000541734122187 0.0 295.05 -17.178127135032 -17.178127135032 -17.175118109753 -17.174576375631 0.0000 0.0000 0.0000 0.0000
|
|
485 0.000561487171272 0.0 299.15 -17.178185412566 -17.178185412566 -17.175137689855 -17.174576202684 0.0000 0.0000 0.0000 0.0000
|
|
486 0.000576210196079 0.0 300.09 -17.178206915459 -17.178206915459 -17.175152266571 -17.174576056375 0.0000 0.0000 0.0000 0.0000
|
|
487 0.000584679049078 0.0 297.83 -17.178189873447 -17.178189873447 -17.175160544038 -17.174575864989 0.0000 0.0000 0.0000 0.0000
|
|
488 0.000585717829587 0.0 292.38 -17.178133300908 -17.178133300908 -17.175161358236 -17.174575640406 0.0000 0.0000 0.0000 0.0000
|
|
489 0.000578355892477 0.0 283.82 -17.178036992687 -17.178036992687 -17.175153743643 -17.174575387750 0.0000 0.0000 0.0000 0.0000
|
|
490 0.000562017943894 0.0 272.27 -17.177901659766 -17.177901659766 -17.175137113637 -17.174575095693 0.0000 0.0000 0.0000 0.0000
|
|
491 0.000536690287104 0.0 257.90 -17.177729046811 -17.177729046811 -17.175111386212 -17.174574695925 0.0000 0.0000 0.0000 0.0000
|
|
492 0.000503002400283 0.0 240.97 -17.177522174318 -17.177522174318 -17.175077197698 -17.174574195297 0.0000 0.0000 0.0000 0.0000
|
|
493 0.000462192654111 0.0 221.75 -17.177285304850 -17.177285304850 -17.175035813546 -17.174573620891 0.0000 0.0000 0.0000 0.0000
|
|
494 0.000415966345250 0.0 200.62 -17.177023868642 -17.177023868642 -17.174988988565 -17.174573022220 0.0000 0.0000 0.0000 0.0000
|
|
495 0.000366286997293 0.0 178.02 -17.176744231212 -17.176744231212 -17.174938681111 -17.174572394114 0.0000 0.0000 0.0000 0.0000
|
|
496 0.000315158277019 0.0 154.45 -17.176453562035 -17.176453562035 -17.174886903662 -17.174571745385 0.0000 0.0000 0.0000 0.0000
|
|
497 0.000264445650731 0.0 130.49 -17.176159651834 -17.176159651834 -17.174835578821 -17.174571133170 0.0000 0.0000 0.0000 0.0000
|
|
498 0.000215770194798 0.0 106.81 -17.175870528838 -17.175870528838 -17.174786267064 -17.174570496869 0.0000 0.0000 0.0000 0.0000
|
|
499 0.000170475880480 0.0 84.06 -17.175594416577 -17.175594416577 -17.174740315983 -17.174569840103 0.0000 0.0000 0.0000 0.0000
|
|
500 0.000129656876800 0.0 62.97 -17.175339503262 -17.175339503262 -17.174698896902 -17.174569240025 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./h2o_51.save/
|
|
restart : 0.01s CPU 0.02s WALL ( 2 calls)
|
|
501 0.000094218807030 0.0 44.19 -17.175113482409 -17.175113482409 -17.174662872241 -17.174568653434 0.0000 0.0000 0.0000 0.0000
|
|
502 0.000064935113198 0.0 28.38 -17.174923468226 -17.174923468226 -17.174633069802 -17.174568134689 0.0000 0.0000 0.0000 0.0000
|
|
503 0.000042471641231 0.0 16.05 -17.174775516400 -17.174775516400 -17.174610159620 -17.174567687979 0.0000 0.0000 0.0000 0.0000
|
|
504 0.000027374162505 0.0 7.64 -17.174674396335 -17.174674396335 -17.174594741757 -17.174567367594 0.0000 0.0000 0.0000 0.0000
|
|
505 0.000020033260776 0.0 3.40 -17.174623168893 -17.174623168893 -17.174587164542 -17.174567131282 0.0000 0.0000 0.0000 0.0000
|
|
506 0.000020656550198 0.0 3.45 -17.174623198783 -17.174623198783 -17.174587676456 -17.174567019906 0.0000 0.0000 0.0000 0.0000
|
|
507 0.000029275474502 0.0 7.75 -17.174674014739 -17.174674014739 -17.174596311467 -17.174567035992 0.0000 0.0000 0.0000 0.0000
|
|
508 0.000045782226747 0.0 16.08 -17.174773430858 -17.174773430858 -17.174612922437 -17.174567140210 0.0000 0.0000 0.0000 0.0000
|
|
509 0.000069958656730 0.0 28.11 -17.174917855123 -17.174917855123 -17.174637303957 -17.174567345300 0.0000 0.0000 0.0000 0.0000
|
|
510 0.000101447887371 0.0 43.39 -17.175102482678 -17.175102482678 -17.174669128745 -17.174567680858 0.0000 0.0000 0.0000 0.0000
|
|
511 0.000139644836268 0.0 61.39 -17.175321370048 -17.175321370048 -17.174707727259 -17.174568082423 0.0000 0.0000 0.0000 0.0000
|
|
512 0.000183538673867 0.0 81.54 -17.175567815639 -17.175567815639 -17.174752170894 -17.174568632220 0.0000 0.0000 0.0000 0.0000
|
|
513 0.000231589667364 0.0 103.24 -17.175834211744 -17.175834211744 -17.174800855267 -17.174569265600 0.0000 0.0000 0.0000 0.0000
|
|
514 0.000281732849179 0.0 125.88 -17.176112480244 -17.176112480244 -17.174851718795 -17.174569985946 0.0000 0.0000 0.0000 0.0000
|
|
515 0.000331554877399 0.0 148.89 -17.176394261349 -17.176394261349 -17.174902277454 -17.174570722577 0.0000 0.0000 0.0000 0.0000
|
|
516 0.000378607672563 0.0 171.69 -17.176671464478 -17.176671464478 -17.174950083675 -17.174571476002 0.0000 0.0000 0.0000 0.0000
|
|
517 0.000420752320156 0.0 193.76 -17.176936515162 -17.176936515162 -17.174992930322 -17.174572178001 0.0000 0.0000 0.0000 0.0000
|
|
518 0.000456412237441 0.0 214.59 -17.177182790987 -17.177182790987 -17.175029271057 -17.174572858819 0.0000 0.0000 0.0000 0.0000
|
|
519 0.000484666577399 0.0 233.70 -17.177404608197 -17.177404608197 -17.175058193028 -17.174573526450 0.0000 0.0000 0.0000 0.0000
|
|
520 0.000505196928546 0.0 250.65 -17.177597207399 -17.177597207399 -17.175079366390 -17.174574169461 0.0000 0.0000 0.0000 0.0000
|
|
521 0.000518162491249 0.0 265.05 -17.177756806473 -17.177756806473 -17.175093022166 -17.174574859675 0.0000 0.0000 0.0000 0.0000
|
|
522 0.000524085388745 0.0 276.54 -17.177880313960 -17.177880313960 -17.175099546829 -17.174575461440 0.0000 0.0000 0.0000 0.0000
|
|
523 0.000523781982466 0.0 284.85 -17.177965757211 -17.177965757211 -17.175099756616 -17.174575974633 0.0000 0.0000 0.0000 0.0000
|
|
524 0.000518309435934 0.0 289.79 -17.178012250540 -17.178012250540 -17.175094698227 -17.174576388791 0.0000 0.0000 0.0000 0.0000
|
|
525 0.000508867122197 0.0 291.26 -17.178020050497 -17.178020050497 -17.175085553077 -17.174576685954 0.0000 0.0000 0.0000 0.0000
|
|
526 0.000496620228703 0.0 289.28 -17.177990573598 -17.177990573598 -17.175073552806 -17.174576932578 0.0000 0.0000 0.0000 0.0000
|
|
527 0.000482475383598 0.0 284.00 -17.177926076025 -17.177926076025 -17.175059632755 -17.174577157372 0.0000 0.0000 0.0000 0.0000
|
|
528 0.000466891425277 0.0 275.64 -17.177829347683 -17.177829347683 -17.175044191205 -17.174577299779 0.0000 0.0000 0.0000 0.0000
|
|
529 0.000449818145789 0.0 264.55 -17.177703761592 -17.177703761592 -17.175027294594 -17.174577476448 0.0000 0.0000 0.0000 0.0000
|
|
|
|
* Physical Quantities at step: 530
|
|
Pressure of Nuclei (GPa) 0.02887 530
|
|
Pressure Total (GPa) -0.31781 530
|
|
|
|
|
|
total energy = -17.17755273975 Hartree a.u.
|
|
kinetic energy = 12.55847 Hartree a.u.
|
|
electrostatic energy = -18.19428 Hartree a.u.
|
|
esr = 0.13413 Hartree a.u.
|
|
eself = 18.94976 Hartree a.u.
|
|
pseudopotential energy = -9.30272 Hartree a.u.
|
|
n-l pseudopotential energy = 1.95551 Hartree a.u.
|
|
exchange-correlation energy = -4.19453 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-24.61 -12.81 -8.76 -6.89
|
|
|
|
|
|
CELL_PARAMETERS
|
|
12.00000000 0.00000000 0.00000000
|
|
0.00000000 12.00000000 0.00000000
|
|
0.00000000 0.00000000 12.00000000
|
|
|
|
System Density [g/cm^3] : 0.1167302083
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000029
|
|
|
|
Total stress (GPa)
|
|
-0.12784143 0.29861167 0.00751742
|
|
0.29861167 -0.70887414 -0.03093229
|
|
0.00751742 -0.03093229 -0.11672884
|
|
ATOMIC_POSITIONS
|
|
O 0.99000000000000E-02 0.99000000000000E-02 0.00000000000000E+00
|
|
H 0.18101410753519E+01 -0.28531977234295E+00 -0.10651703997346E+00
|
|
H -0.28071322461832E+00 0.18631153014296E+01 0.59722048525331E-01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
H 0.43103981067285E-03 0.12529772810710E-03 -0.45475358152296E-04
|
|
H -0.66762589281417E-04 0.16062143369286E-02 0.60275354325454E-04
|
|
|
|
Forces acting on atoms (au):
|
|
O -0.99213561041778E-02 0.13828553043555E-01 0.94881538350824E-03
|
|
H 0.15528238143646E-02 0.53447392400639E-02 -0.12445357706141E-03
|
|
H 0.83654796069651E-02 -0.18210974624458E-01 -0.73375566886648E-03
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 2.97E+01 2.8792E-05
|
|
2 2.36E+02 1.1116E-02
|
|
530 0.000430801741682 0.0 251.13 -17.177552739747 -17.177552739747 -17.175008372318 -17.174577570577 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./h2o_51.save/
|
|
restart : 0.02s CPU 0.03s WALL ( 3 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.08003 0.00029 (AU)
|
|
ekin : 12.31610 12.60431 (AU)
|
|
epot : -31.09597 -31.73808 (AU)
|
|
total energy : -16.76833 -17.17649 (AU)
|
|
temperature : 124.05470 162.01611 (K )
|
|
enthalpy : -16.76833 -17.17649 (AU)
|
|
econs : -16.76709 -17.17487 (AU)
|
|
pressure : 0.98231 -0.04237 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 0.14s CPU 0.17s WALL ( 1 calls)
|
|
main_loop : 32.28s CPU 35.34s WALL ( 200 calls)
|
|
cpr_total : 32.31s CPU 35.38s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 32.31s CPU 35.38s WALL ( 200 calls)
|
|
move_electro : 31.75s CPU 34.79s WALL ( 200 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 5.39s CPU 5.56s WALL ( 200 calls)
|
|
vofrho : 22.54s CPU 25.41s WALL ( 200 calls)
|
|
dforce : 3.64s CPU 3.65s WALL ( 400 calls)
|
|
calphi : 0.03s CPU 0.03s WALL ( 200 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 200 calls)
|
|
rsg : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
rhoset : 0.03s CPU 0.03s WALL ( 200 calls)
|
|
sigset : 0.01s CPU 0.02s WALL ( 200 calls)
|
|
tauset : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
ortho : 0.07s CPU 0.08s WALL ( 200 calls)
|
|
updatc : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
|
|
Small boxes:
|
|
|
|
Low-level routines:
|
|
prefor : 0.01s CPU 0.01s WALL ( 401 calls)
|
|
nlfq : 0.04s CPU 0.04s WALL ( 200 calls)
|
|
nlsm1 : 0.01s CPU 0.01s WALL ( 201 calls)
|
|
nlsm2 : 0.03s CPU 0.04s WALL ( 200 calls)
|
|
fft : 6.79s CPU 6.84s WALL ( 1603 calls)
|
|
ffts : 1.66s CPU 1.66s WALL ( 400 calls)
|
|
fftw : 4.89s CPU 4.95s WALL ( 1200 calls)
|
|
betagx : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
init_dim : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
from_restart : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
strucf : 0.27s CPU 0.27s WALL ( 201 calls)
|
|
calbec : 0.01s CPU 0.01s WALL ( 201 calls)
|
|
|
|
|
|
CP : 32.48s CPU 35.58s WALL
|
|
|
|
|
|
This run was terminated on: 20:24:24 24Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|