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Examples updated to reflect new output 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2158 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2005-09-06 14:29:25 +00:00
parent 690a7025a3
commit b7679128ab
8 changed files with 1607 additions and 2038 deletions
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examples/example18/reference/new1.out
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@ -3,13 +3,13 @@
CPV: variable-cell Car-Parrinello molecular dynamics
using ultrasoft Vanderbilt pseudopotentials
Version: 2.1cvs - Sun Jul 31 02:34:00 CEST 2005
Version: 2.1cvs - Tue Sep 6 13:11:13 CEST 2005
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
Paolo Giannozzi, Nicola Marzari, and others
=------------------------------------------------------------------------------=
This run was started on: 16:15:43 1Aug2005
This run was started on: 14:10:29 6Sep2005
Serial Build
@ -59,14 +59,13 @@
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
modified kinetic energy functional, with parameters:
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
NOTA BENE: refg, mmx = 0.030000 5001
NOTA BENE: refg, mmx = 0.050000 3600
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.010000
trane not to be used with mass preconditioning
Electronic states
-----------------
@ -142,8 +141,8 @@
0 1783 239 951 47285 2305 18431
Real Mesh Report
----------------
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
@ -152,8 +151,8 @@
Number of x-y planes for each processors:
nr3l = 40
Smooth Real Mesh Report
-----------------------
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
@ -162,33 +161,64 @@
Number of x-y planes for each processors:
nr3sl = 30
Small Box Real Mesh Report
--------------------------
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
16 16 16 16 16 16 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16
Local number of cell to store the grid ( nnrx ) = 4096
Reciprocal Space Mesh
---------------------
Large Mesh Number of G Small Mesh Number of G
PE Global Local Max Local Global Local Max Local
1 23643 23643 23643 1153 1153 1153
unit vectors of box grid cell
in real space: in reciprocal space:
3.7160 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.0227 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 4.0859 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 23643 23643 23643
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 9216 9216 9216
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 1153 1153 1153
Small box Mesh Number of G
PE Global Local Max Local
1 948 948 948
Simulation dimensions initialization completed
Small box Mesh
ngb = 948 not distributed to processors
System geometry initialization
------------------------------
Scaled atomic positions from standard input
Species 1 atoms = 12
O 0.343200 0.921800 0.120300
O 0.843100 0.421800 0.120300
O 0.223300 0.372600 0.463800
O 0.723400 0.872700 0.463800
O 0.426600 0.700400 0.771300
O 0.926600 0.200300 0.771300
O 0.426600 0.299500 0.895400
O 0.926600 0.799500 0.895400
O 0.343100 0.078100 0.546300
O 0.843200 0.578100 0.546300
O 0.223400 0.627200 0.203000
O 0.723300 0.127200 0.203000
Species 2 atoms = 6
Si 0.031100 0.500000 0.333300
Si 0.531100 0.000000 0.333300
Si 0.229700 0.763000 -0.004100
Si 0.729700 0.263000 -0.004100
Si 0.229700 0.237000 0.670800
Si 0.729700 0.737000 0.670800
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948 1
865 3
@ -227,220 +257,188 @@
dion
0.7619 0.0000
0.0000 1.8417
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [A.U.] - Enthalpy ( ETOT + P * V )
ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell
ETTT [A.U.] - Constant of motion for the CP lagrangian
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = 66.99379 a.u.
kinetic energy = 228.42940 a.u.
electrostatic energy = -119.28131 a.u.
esr = 0.42692 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -18.59533 a.u.
n-l pseudopotential energy = 9.81857 a.u.
exchange-correlation energy = -33.37754 a.u.
average potential = -0.62449 a.u.
total energy = 55.76184 a.u.
kinetic energy = 223.93357 a.u.
electrostatic energy = -124.87334 a.u.
esr = 0.42692 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -20.75807 a.u.
n-l pseudopotential energy = 10.85475 a.u.
exchange-correlation energy = -33.39507 a.u.
average potential = -0.62437 a.u.
eigenvalues at k-point: 0.000 0.000 0.000
5.80 7.24 9.26 10.66 12.37 14.60 17.18 18.68 20.17 21.72
21.97 23.46 25.71 26.74 27.21 27.76 28.93 29.83 30.84 31.66
32.30 33.41 34.63 35.72 36.71 38.14 39.47 39.67 40.36 41.20
42.17 42.32 43.04 43.33 44.83 45.85 46.60 46.98 48.75 49.28
49.55 49.94 51.26 52.66 54.48 55.49 57.91 75.80
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 15.47811 0.0 0.0 55.76184 55.76184 55.76184 71.23995 0.0000 0.0000 0.0000 0.0000
2 29.86386 0.0 0.0 29.04149 29.04149 29.04149 58.90535 0.0000 0.0000 0.0000 0.0000
3 40.90558 0.0 0.0 -7.64610 -7.64610 -7.64610 33.25948 0.0000 0.0000 0.0000 0.0000
4 45.95363 0.0 0.0 -48.07921 -48.07921 -48.07921 -2.12558 0.0000 0.0000 0.0000 0.0000
5 44.70416 0.0 0.0 -86.14573 -86.14573 -86.14573 -41.44158 0.0000 0.0000 0.0000 0.0000
6 38.93083 0.0 0.0 -117.77612 -117.77612 -117.77612 -78.84530 0.0000 0.0000 0.0000 0.0000
7 31.19211 0.0 0.0 -141.71844 -141.71844 -141.71844 -110.52633 0.0000 0.0000 0.0000 0.0000
8 23.57867 0.0 0.0 -158.78527 -158.78527 -158.78527 -135.20659 0.0000 0.0000 0.0000 0.0000
9 17.23092 0.0 0.0 -170.64109 -170.64109 -170.64109 -153.41017 0.0000 0.0000 0.0000 0.0000
10 12.46872 0.0 0.0 -178.94453 -178.94453 -178.94453 -166.47581 0.0000 0.0000 0.0000 0.0000
11 9.12743 0.0 0.0 -184.97322 -184.97322 -184.97322 -175.84579 0.0000 0.0000 0.0000 0.0000
12 6.85572 0.0 0.0 -189.56587 -189.56587 -189.56587 -182.71016 0.0000 0.0000 0.0000 0.0000
13 5.30164 0.0 0.0 -193.21049 -193.21049 -193.21049 -187.90885 0.0000 0.0000 0.0000 0.0000
14 4.19553 0.0 0.0 -196.16938 -196.16938 -196.16938 -191.97385 0.0000 0.0000 0.0000 0.0000
15 3.36413 0.0 0.0 -198.58533 -198.58533 -198.58533 -195.22120 0.0000 0.0000 0.0000 0.0000
16 2.71070 0.0 0.0 -200.55036 -200.55036 -200.55036 -197.83967 0.0000 0.0000 0.0000 0.0000
17 2.18622 0.0 0.0 -202.13974 -202.13974 -202.13974 -199.95352 0.0000 0.0000 0.0000 0.0000
18 1.76539 0.0 0.0 -203.42298 -203.42298 -203.42298 -201.65759 0.0000 0.0000 0.0000 0.0000
19 1.43170 0.0 0.0 -204.46378 -204.46378 -204.46378 -203.03208 0.0000 0.0000 0.0000 0.0000
1 15.47809 0.0 0.0 55.76186 55.76186 55.76186 71.23995 0.0000 0.0000 0.0000 0.0000
2 29.86382 0.0 0.0 29.04154 29.04154 29.04154 58.90536 0.0000 0.0000 0.0000 0.0000
3 40.90552 0.0 0.0 -7.64600 -7.64600 -7.64600 33.25952 0.0000 0.0000 0.0000 0.0000
4 45.95356 0.0 0.0 -48.07904 -48.07904 -48.07904 -2.12548 0.0000 0.0000 0.0000 0.0000
5 44.70409 0.0 0.0 -86.14551 -86.14551 -86.14551 -41.44141 0.0000 0.0000 0.0000 0.0000
6 38.93078 0.0 0.0 -117.77586 -117.77586 -117.77586 -78.84508 0.0000 0.0000 0.0000 0.0000
7 31.19208 0.0 0.0 -141.71816 -141.71816 -141.71816 -110.52608 0.0000 0.0000 0.0000 0.0000
8 23.57866 0.0 0.0 -158.78498 -158.78498 -158.78498 -135.20632 0.0000 0.0000 0.0000 0.0000
9 17.23090 0.0 0.0 -170.64079 -170.64079 -170.64079 -153.40989 0.0000 0.0000 0.0000 0.0000
10 12.46871 0.0 0.0 -178.94423 -178.94423 -178.94423 -166.47552 0.0000 0.0000 0.0000 0.0000
11 9.12742 0.0 0.0 -184.97291 -184.97291 -184.97291 -175.84549 0.0000 0.0000 0.0000 0.0000
12 6.85571 0.0 0.0 -189.56556 -189.56556 -189.56556 -182.70985 0.0000 0.0000 0.0000 0.0000
13 5.30163 0.0 0.0 -193.21017 -193.21017 -193.21017 -187.90854 0.0000 0.0000 0.0000 0.0000
14 4.19552 0.0 0.0 -196.16905 -196.16905 -196.16905 -191.97353 0.0000 0.0000 0.0000 0.0000
15 3.36412 0.0 0.0 -198.58500 -198.58500 -198.58500 -195.22088 0.0000 0.0000 0.0000 0.0000
16 2.71069 0.0 0.0 -200.55003 -200.55003 -200.55003 -197.83934 0.0000 0.0000 0.0000 0.0000
17 2.18622 0.0 0.0 -202.13940 -202.13940 -202.13940 -199.95319 0.0000 0.0000 0.0000 0.0000
18 1.76539 0.0 0.0 -203.42265 -203.42265 -203.42265 -201.65726 0.0000 0.0000 0.0000 0.0000
19 1.43170 0.0 0.0 -204.46345 -204.46345 -204.46345 -203.03175 0.0000 0.0000 0.0000 0.0000
* Step 20
* Physical Quantities at step: 20
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -205.31683 a.u.
kinetic energy = 100.44713 a.u.
electrostatic energy = -198.57927 a.u.
esr = 0.42692 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -97.06871 a.u.
n-l pseudopotential energy = 37.96301 a.u.
exchange-correlation energy = -48.07900 a.u.
average potential = -0.53896 a.u.
eigenvalues at k-point: 0.000 0.000 0.000
-25.09 -24.43 -23.95 -23.64 -23.20 -22.90 -22.74 -22.60 -22.35 -21.82
-25.09 -24.43 -23.95 -23.65 -23.20 -22.90 -22.74 -22.60 -22.35 -21.82
-21.32 -21.07 -12.27 -11.82 -11.20 -10.98 -9.42 -9.02 -8.91 -8.81
-8.48 -8.17 -7.62 -7.36 -6.86 -6.61 -6.30 -5.97 -5.88 -5.73
-5.30 -5.15 -4.78 -4.67 -4.37 -4.25 -4.17 -3.78 -3.55 -3.23
-2.85 -2.12 -1.07 -0.12 1.78 5.08 9.62 10.69
-2.85 -2.12 -1.07 -0.12 1.79 5.08 9.62 10.69
20 1.17064 0.0 0.0 -205.31683 -205.31683 -205.31683 -204.14620 0.0000 0.0000 0.0000 0.0000
Cell Variables (AU)
STEP: 20 0.002419
total energy = -205.31650 a.u.
kinetic energy = 100.44737 a.u.
electrostatic energy = 0.00000 a.u.
esr = 0.42692 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -97.06848 a.u.
n-l pseudopotential energy = 37.96296 a.u.
exchange-correlation energy = -48.07894 a.u.
average potential = 0.00000 a.u.
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
0.00000000 16.09066419 0.00000000
0.00000000 0.00000000 10.21470954
Total Stress (GPa)
STEP: 20 0.002419
Total stress (GPa)
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
Atomic Positions (AU)
STEP: 20 0.002419
O 0.31882937E+01 0.14832370E+02 0.12288296E+01
O 0.78323147E+01 0.67870404E+01 0.12288296E+01
O 0.20744347E+01 0.59953799E+01 0.47375825E+01
O 0.67203137E+01 0.14042319E+02 0.47375825E+01
O 0.39630713E+01 0.11269898E+02 0.78786058E+01
O 0.86080213E+01 0.32229592E+01 0.78786058E+01
O 0.39630713E+01 0.48191527E+01 0.91462513E+01
O 0.86080213E+01 0.12864483E+02 0.91462513E+01
O 0.31873647E+01 0.12566806E+01 0.55802961E+01
O 0.78332437E+01 0.93020106E+01 0.55802961E+01
O 0.20753637E+01 0.10092062E+02 0.20735861E+01
O 0.67193847E+01 0.20467319E+01 0.20735861E+01
Si 0.28891589E+00 0.80453300E+01 0.34045628E+01
Si 0.49338659E+01 0.00000000E+00 0.34045628E+01
Si 0.21338900E+01 0.12277174E+02 -0.41880310E-01
Si 0.67788400E+01 0.42318436E+01 -0.41880310E-01
Si 0.21338900E+01 0.38134864E+01 0.68520275E+01
Si 0.67788400E+01 0.11858816E+02 0.68520275E+01
Atomic Velocities (AU)
STEP: 20 0.002419
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Atomic Forces (AU)
STEP: 20 0.002419
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
O 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
Si 0.00000000E+00 0.00000000E+00 0.00000000E+00
ATOMIC_POSITIONS
O 0.318829E+01 0.148324E+02 0.122883E+01
O 0.783231E+01 0.678704E+01 0.122883E+01
O 0.207443E+01 0.599538E+01 0.473758E+01
O 0.672031E+01 0.140423E+02 0.473758E+01
O 0.396307E+01 0.112699E+02 0.787861E+01
O 0.860802E+01 0.322296E+01 0.787861E+01
O 0.396307E+01 0.481915E+01 0.914625E+01
O 0.860802E+01 0.128645E+02 0.914625E+01
O 0.318736E+01 0.125668E+01 0.558030E+01
O 0.783324E+01 0.930201E+01 0.558030E+01
O 0.207536E+01 0.100921E+02 0.207359E+01
O 0.671938E+01 0.204673E+01 0.207359E+01
Si 0.288916E+00 0.804533E+01 0.340456E+01
Si 0.493387E+01 0.000000E+00 0.340456E+01
Si 0.213389E+01 0.122772E+02 -0.418803E-01
Si 0.677884E+01 0.423184E+01 -0.418803E-01
Si 0.213389E+01 0.381349E+01 0.685203E+01
Si 0.677884E+01 0.118588E+02 0.685203E+01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
20 1.17064 0.0 0.0 -205.31650 -205.31650 -205.31650 -204.14586 0.0000 0.0000 0.0000 0.0000
averaged quantities :
ekinc ekin epot etot tempp
16.92078 136.46124 -310.11095 -140.16656 0.0
initialize : 7.02s CPU
total_time : 15.87s CPU ( 20 calls, 0.794 s avg)
formf : 0.74s CPU
rhoofr : 3.69s CPU ( 21 calls, 0.176 s avg)
vofrho : 1.90s CPU ( 21 calls, 0.090 s avg)
dforce : 5.48s CPU ( 504 calls, 0.011 s avg)
calphi : 0.18s CPU ( 21 calls, 0.009 s avg)
ortho : 2.02s CPU ( 21 calls, 0.096 s avg)
updatc : 0.13s CPU ( 21 calls, 0.006 s avg)
16.92076 136.46140 -310.11077 -140.16629 0.0
initialize : 5.01s CPU
total_time : 14.05s CPU ( 20 calls, 0.702 s avg)
formf : 0.30s CPU
rhoofr : 3.20s CPU ( 21 calls, 0.152 s avg)
vofrho : 1.61s CPU ( 21 calls, 0.077 s avg)
dforce : 5.42s CPU ( 504 calls, 0.011 s avg)
calphi : 0.21s CPU ( 21 calls, 0.010 s avg)
ortho : 2.08s CPU ( 21 calls, 0.099 s avg)
updatc : 0.16s CPU ( 21 calls, 0.008 s avg)
gram : 0.09s CPU
newd : 2.78s CPU ( 21 calls, 0.132 s avg)
calbec : 0.21s CPU ( 22 calls, 0.010 s avg)
prefor : 0.09s CPU ( 22 calls, 0.004 s avg)
newd : 1.69s CPU ( 21 calls, 0.080 s avg)
calbec : 0.19s CPU ( 22 calls, 0.009 s avg)
prefor : 0.03s CPU ( 22 calls, 0.001 s avg)
strucf : 0.07s CPU ( 21 calls, 0.003 s avg)
rhov : 0.85s CPU ( 21 calls, 0.040 s avg)
nlsm1 : 1.04s CPU ( 64 calls, 0.016 s avg)
fft : 1.78s CPU ( 84 calls, 0.021 s avg)
ffts : 0.30s CPU ( 42 calls, 0.007 s avg)
fftw : 4.61s CPU ( 1512 calls, 0.003 s avg)
fftb : 1.79s CPU ( 4662 calls, 0.000 s avg)
rsg : 0.82s CPU ( 21 calls, 0.039 s avg)
Opening file restart.xml
rhov : 0.67s CPU ( 21 calls, 0.032 s avg)
nlsm1 : 1.06s CPU ( 64 calls, 0.017 s avg)
fft : 1.23s CPU ( 84 calls, 0.015 s avg)
ffts : 0.16s CPU ( 42 calls, 0.004 s avg)
fftw : 4.02s CPU ( 1512 calls, 0.003 s avg)
fftb : 0.82s CPU ( 4662 calls, 0.000 s avg)
rsg : 0.79s CPU ( 21 calls, 0.038 s avg)
======================== end cp ========================
CP90 : 23.16s CPU time
CP90 : 20.68s CPU time
This run was terminated on: 16:16: 6 1Aug2005
This run was terminated on: 14:10:50 6Sep2005
=------------------------------------------------------------------------------=
ELAPSED SECONDS: 23.0
ELAPSED SECONDS: 21.0
JOB DONE.
=------------------------------------------------------------------------------=

242
examples/example18/reference/new2.out
View File

@ -3,13 +3,13 @@
CPV: variable-cell Car-Parrinello molecular dynamics
using ultrasoft Vanderbilt pseudopotentials
Version: 2.1cvs - Sun Jul 31 02:34:00 CEST 2005
Version: 2.1cvs - Tue Sep 6 13:11:13 CEST 2005
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
Paolo Giannozzi, Nicola Marzari, and others
=------------------------------------------------------------------------------=
This run was started on: 16:16: 6 1Aug2005
This run was started on: 14:10:50 6Sep2005
Serial Build
@ -59,7 +59,7 @@
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
modified kinetic energy functional, with parameters:
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
NOTA BENE: refg, mmx = 0.030000 5001
NOTA BENE: refg, mmx = 0.050000 3600
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
@ -141,8 +141,8 @@
0 1783 239 951 47285 2305 18431
Real Mesh Report
----------------
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
@ -151,8 +151,8 @@
Number of x-y planes for each processors:
nr3l = 40
Smooth Real Mesh Report
-----------------------
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
@ -161,39 +161,70 @@
Number of x-y planes for each processors:
nr3sl = 30
Small Box Real Mesh Report
--------------------------
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
16 16 16 16 16 16 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16
Local number of cell to store the grid ( nnrx ) = 4096
Reciprocal Space Mesh
---------------------
Large Mesh Number of G Small Mesh Number of G
PE Global Local Max Local Global Local Max Local
1 23643 23643 23643 1153 1153 1153
unit vectors of box grid cell
in real space: in reciprocal space:
3.7160 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.0227 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 4.0859 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 23643 23643 23643
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 9216 9216 9216
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 1153 1153 1153
Small box Mesh Number of G
PE Global Local Max Local
1 948 948 948
Simulation dimensions initialization completed
Small box Mesh
ngb = 948 not distributed to processors
System geometry initialization
------------------------------
Scaled atomic positions from standard input
Species 1 atoms = 12
O 0.343200 0.921800 0.120300
O 0.843100 0.421800 0.120300
O 0.223300 0.372600 0.463800
O 0.723400 0.872700 0.463800
O 0.426600 0.700400 0.771300
O 0.926600 0.200300 0.771300
O 0.426600 0.299500 0.895400
O 0.926600 0.799500 0.895400
O 0.343100 0.078100 0.546300
O 0.843200 0.578100 0.546300
O 0.223400 0.627200 0.203000
O 0.723300 0.127200 0.203000
Species 2 atoms = 6
Si 0.031100 0.500000 0.333300
Si 0.531100 0.000000 0.333300
Si 0.229700 0.763000 -0.004100
Si 0.729700 0.263000 -0.004100
Si 0.229700 0.237000 0.670800
Si 0.729700 0.737000 0.670800
ibrav = 8 cell parameters
9.28990 0.00000 0.00000
0.00000 16.09066 0.00000
0.00000 0.00000 10.21471
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948 1
865 3
@ -232,119 +263,108 @@
dion
0.7619 0.0000
0.0000 1.8417
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
total energy = -206.02585 a.u.
kinetic energy = 99.65784 a.u.
electrostatic energy = -198.56315 a.u.
esr = 0.42692 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -96.77968 a.u.
n-l pseudopotential energy = 37.72304 a.u.
exchange-correlation energy = -48.06391 a.u.
average potential = -0.53866 a.u.
eigenvalues at k-point: 0.000 0.000 0.000
-25.05 -24.35 -23.85 -23.57 -23.19 -22.84 -22.70 -22.56 -22.31 -21.78
-21.42 -21.18 -12.23 -11.77 -11.17 -10.95 -9.38 -8.99 -8.87 -8.79
-8.46 -8.21 -7.69 -7.39 -6.87 -6.63 -6.28 -5.94 -5.85 -5.72
-5.30 -5.16 -4.76 -4.66 -4.41 -4.27 -4.20 -3.85 -3.60 -3.31
-2.98 -2.40 -1.40 -0.61 1.15 4.25 9.35 10.43
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [A.U.] - Enthalpy ( ETOT + P * V )
ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell
ETTT [A.U.] - Constant of motion for the CP lagrangian
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 1.15301 0.0 0.0 -206.02585 -206.02585 -206.02585 -204.87284 0.0000 0.0000 0.0000 0.0000
2 1.74246 0.0 0.0 -207.86930 -207.86930 -207.86930 -206.12684 0.0000 0.0000 0.0000 0.0000
3 1.47605 0.0 0.0 -209.31641 -209.31641 -209.31641 -207.84036 0.0000 0.0000 0.0000 0.0000
4 0.94597 0.0 0.0 -209.99029 -209.99029 -209.99029 -209.04432 0.0000 0.0000 0.0000 0.0000
5 0.65783 0.0 0.0 -210.31812 -210.31812 -210.31812 -209.66028 0.0000 0.0000 0.0000 0.0000
6 0.61892 0.0 0.0 -210.71102 -210.71102 -210.71102 -210.09210 0.0000 0.0000 0.0000 0.0000
7 0.59968 0.0 0.0 -211.19673 -211.19673 -211.19673 -210.59704 0.0000 0.0000 0.0000 0.0000
8 0.47467 0.0 0.0 -211.59717 -211.59717 -211.59717 -211.12249 0.0000 0.0000 0.0000 0.0000
9 0.29229 0.0 0.0 -211.80689 -211.80689 -211.80689 -211.51460 0.0000 0.0000 0.0000 0.0000
10 0.14789 0.0 0.0 -211.87097 -211.87097 -211.87097 -211.72308 0.0000 0.0000 0.0000 0.0000
11 0.07246 0.0 0.0 -211.88414 -211.88414 -211.88414 -211.81168 0.0000 0.0000 0.0000 0.0000
12 0.04416 0.0 0.0 -211.89639 -211.89639 -211.89639 -211.85222 0.0000 0.0000 0.0000 0.0000
13 0.03633 0.0 0.0 -211.91751 -211.91751 -211.91751 -211.88118 0.0000 0.0000 0.0000 0.0000
14 0.03116 0.0 0.0 -211.94165 -211.94165 -211.94165 -211.91049 0.0000 0.0000 0.0000 0.0000
15 0.02312 0.0 0.0 -211.95974 -211.95974 -211.95974 -211.93662 0.0000 0.0000 0.0000 0.0000
16 0.01482 0.0 0.0 -211.96962 -211.96962 -211.96962 -211.95480 0.0000 0.0000 0.0000 0.0000
17 0.00860 0.0 0.0 -211.97418 -211.97418 -211.97418 -211.96558 0.0000 0.0000 0.0000 0.0000
18 0.00489 0.0 0.0 -211.97624 -211.97624 -211.97624 -211.97135 0.0000 0.0000 0.0000 0.0000
19 0.00312 0.0 0.0 -211.97764 -211.97764 -211.97764 -211.97452 0.0000 0.0000 0.0000 0.0000
20 0.00227 0.0 0.0 -211.97898 -211.97898 -211.97898 -211.97671 0.0000 0.0000 0.0000 0.0000
21 0.00171 0.0 0.0 -211.98015 -211.98015 -211.98015 -211.97844 0.0000 0.0000 0.0000 0.0000
22 0.00124 0.0 0.0 -211.98103 -211.98103 -211.98103 -211.97978 0.0000 0.0000 0.0000 0.0000
23 0.00082 0.0 0.0 -211.98157 -211.98157 -211.98157 -211.98075 0.0000 0.0000 0.0000 0.0000
24 0.00050 0.0 0.0 -211.98185 -211.98185 -211.98185 -211.98135 0.0000 0.0000 0.0000 0.0000
25 0.00031 0.0 0.0 -211.98200 -211.98200 -211.98200 -211.98170 0.0000 0.0000 0.0000 0.0000
26 0.00020 0.0 0.0 -211.98211 -211.98211 -211.98211 -211.98191 0.0000 0.0000 0.0000 0.0000
27 0.00014 0.0 0.0 -211.98219 -211.98219 -211.98219 -211.98205 0.0000 0.0000 0.0000 0.0000
28 0.00010 0.0 0.0 -211.98226 -211.98226 -211.98226 -211.98216 0.0000 0.0000 0.0000 0.0000
29 0.00007 0.0 0.0 -211.98230 -211.98230 -211.98230 -211.98224 0.0000 0.0000 0.0000 0.0000
30 0.00004 0.0 0.0 -211.98233 -211.98233 -211.98233 -211.98229 0.0000 0.0000 0.0000 0.0000
31 0.00003 0.0 0.0 -211.98235 -211.98235 -211.98235 -211.98232 0.0000 0.0000 0.0000 0.0000
32 0.00002 0.0 0.0 -211.98236 -211.98236 -211.98236 -211.98234 0.0000 0.0000 0.0000 0.0000
33 0.00001 0.0 0.0 -211.98236 -211.98236 -211.98236 -211.98235 0.0000 0.0000 0.0000 0.0000
34 0.00001 0.0 0.0 -211.98237 -211.98237 -211.98237 -211.98236 0.0000 0.0000 0.0000 0.0000
35 0.00001 0.0 0.0 -211.98237 -211.98237 -211.98237 -211.98237 0.0000 0.0000 0.0000 0.0000
36 0.00000 0.0 0.0 -211.98238 -211.98238 -211.98238 -211.98237 0.0000 0.0000 0.0000 0.0000
37 0.00000 0.0 0.0 -211.98238 -211.98238 -211.98238 -211.98238 0.0000 0.0000 0.0000 0.0000
38 0.00000 0.0 0.0 -211.98238 -211.98238 -211.98238 -211.98238 0.0000 0.0000 0.0000 0.0000
39 0.00000 0.0 0.0 -211.98238 -211.98238 -211.98238 -211.98238 0.0000 0.0000 0.0000 0.0000
40 0.00000 0.0 0.0 -211.98238 -211.98238 -211.98238 -211.98238 0.0000 0.0000 0.0000 0.0000
1 1.15301 0.0 0.0 -206.02552 -206.02552 -206.02552 -204.87251 0.0000 0.0000 0.0000 0.0000
2 1.74246 0.0 0.0 -207.86897 -207.86897 -207.86897 -206.12650 0.0000 0.0000 0.0000 0.0000
3 1.47607 0.0 0.0 -209.31609 -209.31609 -209.31609 -207.84003 0.0000 0.0000 0.0000 0.0000
4 0.94597 0.0 0.0 -209.98999 -209.98999 -209.98999 -209.04401 0.0000 0.0000 0.0000 0.0000
5 0.65782 0.0 0.0 -210.31780 -210.31780 -210.31780 -209.65999 0.0000 0.0000 0.0000 0.0000
6 0.61889 0.0 0.0 -210.71067 -210.71067 -210.71067 -210.09178 0.0000 0.0000 0.0000 0.0000
7 0.59967 0.0 0.0 -211.19635 -211.19635 -211.19635 -210.59668 0.0000 0.0000 0.0000 0.0000
8 0.47469 0.0 0.0 -211.59681 -211.59681 -211.59681 -211.12211 0.0000 0.0000 0.0000 0.0000
9 0.29233 0.0 0.0 -211.80658 -211.80658 -211.80658 -211.51425 0.0000 0.0000 0.0000 0.0000
10 0.14792 0.0 0.0 -211.87069 -211.87069 -211.87069 -211.72277 0.0000 0.0000 0.0000 0.0000
11 0.07248 0.0 0.0 -211.88387 -211.88387 -211.88387 -211.81139 0.0000 0.0000 0.0000 0.0000
12 0.04417 0.0 0.0 -211.89611 -211.89611 -211.89611 -211.85195 0.0000 0.0000 0.0000 0.0000
13 0.03632 0.0 0.0 -211.91723 -211.91723 -211.91723 -211.88090 0.0000 0.0000 0.0000 0.0000
14 0.03116 0.0 0.0 -211.94137 -211.94137 -211.94137 -211.91021 0.0000 0.0000 0.0000 0.0000
15 0.02312 0.0 0.0 -211.95946 -211.95946 -211.95946 -211.93634 0.0000 0.0000 0.0000 0.0000
16 0.01482 0.0 0.0 -211.96934 -211.96934 -211.96934 -211.95452 0.0000 0.0000 0.0000 0.0000
17 0.00860 0.0 0.0 -211.97390 -211.97390 -211.97390 -211.96530 0.0000 0.0000 0.0000 0.0000
18 0.00490 0.0 0.0 -211.97596 -211.97596 -211.97596 -211.97107 0.0000 0.0000 0.0000 0.0000
19 0.00312 0.0 0.0 -211.97736 -211.97736 -211.97736 -211.97424 0.0000 0.0000 0.0000 0.0000
20 0.00227 0.0 0.0 -211.97870 -211.97870 -211.97870 -211.97643 0.0000 0.0000 0.0000 0.0000
21 0.00171 0.0 0.0 -211.97987 -211.97987 -211.97987 -211.97816 0.0000 0.0000 0.0000 0.0000
22 0.00124 0.0 0.0 -211.98075 -211.98075 -211.98075 -211.97950 0.0000 0.0000 0.0000 0.0000
23 0.00082 0.0 0.0 -211.98129 -211.98129 -211.98129 -211.98047 0.0000 0.0000 0.0000 0.0000
24 0.00050 0.0 0.0 -211.98157 -211.98157 -211.98157 -211.98107 0.0000 0.0000 0.0000 0.0000
25 0.00031 0.0 0.0 -211.98173 -211.98173 -211.98173 -211.98142 0.0000 0.0000 0.0000 0.0000
26 0.00020 0.0 0.0 -211.98183 -211.98183 -211.98183 -211.98163 0.0000 0.0000 0.0000 0.0000
27 0.00014 0.0 0.0 -211.98192 -211.98192 -211.98192 -211.98177 0.0000 0.0000 0.0000 0.0000
28 0.00010 0.0 0.0 -211.98198 -211.98198 -211.98198 -211.98188 0.0000 0.0000 0.0000 0.0000
29 0.00007 0.0 0.0 -211.98203 -211.98203 -211.98203 -211.98196 0.0000 0.0000 0.0000 0.0000
30 0.00004 0.0 0.0 -211.98205 -211.98205 -211.98205 -211.98201 0.0000 0.0000 0.0000 0.0000
31 0.00003 0.0 0.0 -211.98207 -211.98207 -211.98207 -211.98204 0.0000 0.0000 0.0000 0.0000
32 0.00002 0.0 0.0 -211.98208 -211.98208 -211.98208 -211.98206 0.0000 0.0000 0.0000 0.0000
33 0.00001 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98207 0.0000 0.0000 0.0000 0.0000
34 0.00001 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98208 0.0000 0.0000 0.0000 0.0000
35 0.00001 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98209 0.0000 0.0000 0.0000 0.0000
36 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98209 0.0000 0.0000 0.0000 0.0000
37 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
38 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
39 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
40 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.754933D-06 0.1D-05 0.427126D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: 0.754962D-06 0.1D-05 0.427184D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
averaged quantities :
ekinc ekin epot etot tempp
0.20887 94.94304 -342.98542 -211.49551 0.0
initialize : 6.17s CPU
total_time : 31.55s CPU ( 40 calls, 0.789 s avg)
formf : 0.73s CPU
rhoofr : 6.94s CPU ( 40 calls, 0.173 s avg)
vofrho : 3.60s CPU ( 40 calls, 0.090 s avg)
dforce : 10.49s CPU ( 960 calls, 0.011 s avg)
calphi : 0.40s CPU ( 40 calls, 0.010 s avg)
ortho : 3.78s CPU ( 40 calls, 0.095 s avg)
updatc : 0.29s CPU ( 40 calls, 0.007 s avg)
newd : 5.29s CPU ( 40 calls, 0.132 s avg)
calbec : 0.37s CPU ( 41 calls, 0.009 s avg)
prefor : 0.09s CPU ( 40 calls, 0.002 s avg)
0.20888 94.94317 -342.98518 -211.49522 0.0
initialize : 4.36s CPU
total_time : 28.74s CPU ( 40 calls, 0.719 s avg)
formf : 0.37s CPU
rhoofr : 6.60s CPU ( 40 calls, 0.165 s avg)
vofrho : 3.11s CPU ( 40 calls, 0.078 s avg)
dforce : 10.42s CPU ( 960 calls, 0.011 s avg)
calphi : 0.39s CPU ( 40 calls, 0.010 s avg)
ortho : 3.93s CPU ( 40 calls, 0.098 s avg)
updatc : 0.28s CPU ( 40 calls, 0.007 s avg)
newd : 3.23s CPU ( 40 calls, 0.081 s avg)
calbec : 0.43s CPU ( 41 calls, 0.010 s avg)
prefor : 0.07s CPU ( 40 calls, 0.002 s avg)
strucf : 0.15s CPU ( 41 calls, 0.004 s avg)
rhov : 1.61s CPU ( 40 calls, 0.040 s avg)
nlsm1 : 1.96s CPU ( 121 calls, 0.016 s avg)
fft : 3.43s CPU ( 160 calls, 0.021 s avg)
ffts : 0.46s CPU ( 80 calls, 0.006 s avg)
fftw : 8.64s CPU ( 2880 calls, 0.003 s avg)
fftb : 3.52s CPU ( 8880 calls, 0.000 s avg)
rsg : 1.40s CPU ( 40 calls, 0.035 s avg)
Opening file restart.xml
rhov : 1.23s CPU ( 40 calls, 0.031 s avg)
nlsm1 : 2.15s CPU ( 121 calls, 0.018 s avg)
fft : 2.65s CPU ( 160 calls, 0.017 s avg)
ffts : 0.45s CPU ( 80 calls, 0.006 s avg)
fftw : 8.44s CPU ( 2880 calls, 0.003 s avg)
fftb : 1.45s CPU ( 8880 calls, 0.000 s avg)
rsg : 1.35s CPU ( 40 calls, 0.034 s avg)
======================== end cp ========================
CP90 : 37.98s CPU time
CP90 : 34.71s CPU time
This run was terminated on: 16:16:44 1Aug2005
This run was terminated on: 14:11:24 6Sep2005
=------------------------------------------------------------------------------=
ELAPSED SECONDS: 38.0
ELAPSED SECONDS: 34.0
JOB DONE.
=------------------------------------------------------------------------------=

395
examples/example18/reference/new3.out
View File

@ -3,13 +3,13 @@
CPV: variable-cell Car-Parrinello molecular dynamics
using ultrasoft Vanderbilt pseudopotentials
Version: 2.1cvs - Sun Jul 31 02:34:00 CEST 2005
Version: 2.1cvs - Tue Sep 6 13:11:13 CEST 2005
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
Paolo Giannozzi, Nicola Marzari, and others
=------------------------------------------------------------------------------=
This run was started on: 16:16:44 1Aug2005
This run was started on: 14:11:24 6Sep2005
Serial Build
@ -59,7 +59,7 @@
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
modified kinetic energy functional, with parameters:
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
NOTA BENE: refg, mmx = 0.030000 5001
NOTA BENE: refg, mmx = 0.050000 3600
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
Electron dynamics with newton equations
@ -175,8 +175,8 @@
0 1783 239 951 47285 2305 18431
Real Mesh Report
----------------
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
@ -185,8 +185,8 @@
Number of x-y planes for each processors:
nr3l = 40
Smooth Real Mesh Report
-----------------------
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
@ -195,39 +195,70 @@
Number of x-y planes for each processors:
nr3sl = 30
Small Box Real Mesh Report
--------------------------
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
16 16 16 16 16 16 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16
Local number of cell to store the grid ( nnrx ) = 4096
Reciprocal Space Mesh
---------------------
Large Mesh Number of G Small Mesh Number of G
PE Global Local Max Local Global Local Max Local
1 23643 23643 23643 1153 1153 1153
unit vectors of box grid cell
in real space: in reciprocal space:
3.7160 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.0227 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 4.0859 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 23643 23643 23643
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 9216 9216 9216
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 1153 1153 1153
Small box Mesh Number of G
PE Global Local Max Local
1 948 948 948
Simulation dimensions initialization completed
Small box Mesh
ngb = 948 not distributed to processors
System geometry initialization
------------------------------
Scaled atomic positions from standard input
Species 1 atoms = 12
O 0.343200 0.921800 0.120300
O 0.843100 0.421800 0.120300
O 0.223300 0.372600 0.463800
O 0.723400 0.872700 0.463800
O 0.426600 0.700400 0.771300
O 0.926600 0.200300 0.771300
O 0.426600 0.299500 0.895400
O 0.926600 0.799500 0.895400
O 0.343100 0.078100 0.546300
O 0.843200 0.578100 0.546300
O 0.223400 0.627200 0.203000
O 0.723300 0.127200 0.203000
Species 2 atoms = 6
Si 0.031100 0.500000 0.333300
Si 0.531100 0.000000 0.333300
Si 0.229700 0.763000 -0.004100
Si 0.729700 0.263000 -0.004100
Si 0.229700 0.237000 0.670800
Si 0.729700 0.737000 0.670800
ibrav = 8 cell parameters
9.28990 0.00000 0.00000
0.00000 16.09066 0.00000
0.00000 0.00000 10.21471
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948 1
865 3
@ -266,229 +297,183 @@
dion
0.7619 0.0000
0.0000 1.8417
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
total energy = -211.98238 a.u.
kinetic energy = 94.60094 a.u.
electrostatic energy = -198.25263 a.u.
esr = 0.42692 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -96.26674 a.u.
n-l pseudopotential energy = 36.46572 a.u.
exchange-correlation energy = -48.52967 a.u.
average potential = -0.53150 a.u.
cell parameters h
9.28990 0.00000 0.00000
0.00000 16.09066 0.00000
0.00000 0.00000 10.21471
derivative of e(tot)
0.08520 -0.00001 0.00003
-0.00002 0.07371 0.00341
0.00004 0.00217 0.15891
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [A.U.] - Enthalpy ( ETOT + P * V )
ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell
ETTT [A.U.] - Constant of motion for the CP lagrangian
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
eigenvalues at k-point: 0.000 0.000 0.000
-23.66 -23.19 -22.79 -22.33 -22.27 -22.24 -21.79 -21.78 -21.76 -21.74
-21.71 -21.71 -11.61 -11.55 -11.39 -10.72 -9.14 -8.68 -8.68 -8.65
-8.63 -8.43 -8.39 -7.73 -6.23 -6.09 -6.06 -5.99 -5.94 -5.68
-5.63 -5.23 -5.18 -4.79 -4.77 -4.40 -4.37 -4.34 -4.16 -4.02
-3.99 -3.96 -3.67 -3.62 -3.25 -3.24 -3.16 -2.98
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.00001 240.2 7.9 -211.98238 -211.93048 -211.92638 -211.92637 0.0000 0.0000 0.0000 0.0000
2 0.00023 940.9 30.1 -211.98197 -211.93000 -211.91402 -211.91379 0.0000 0.0000 0.0000 -0.0001
3 0.00121 898.1 26.8 -211.98162 -211.92957 -211.91448 -211.91327 0.0000 0.0002 0.0000 -0.0002
4 0.00221 858.7 24.3 -211.98197 -211.92986 -211.91555 -211.91333 0.0000 0.0004 0.0000 -0.0004
5 0.00198 838.0 24.3 -211.98217 -211.92998 -211.91596 -211.91396 0.0000 0.0008 0.0000 -0.0007
6 0.00098 839.9 27.6 -211.98180 -211.92955 -211.91522 -211.91421 0.0000 0.0012 0.0000 -0.0010
7 0.00035 853.7 33.0 -211.98168 -211.92937 -211.91438 -211.91398 0.0000 0.0018 0.0000 -0.0014
8 0.00019 861.3 37.7 -211.98200 -211.92962 -211.91412 -211.91386 0.0001 0.0024 0.0000 -0.0019
9 0.00024 849.0 39.3 -211.98197 -211.92952 -211.91406 -211.91374 0.0001 0.0031 0.0000 -0.0025
1 0.00001 240.2 7.9 -211.98210 -211.93020 -211.92611 -211.92609 0.0000 0.0000 0.0000 0.0000
2 0.00023 940.9 30.1 -211.98170 -211.92973 -211.91375 -211.91352 0.0000 0.0000 0.0000 -0.0001
3 0.00121 898.1 26.8 -211.98135 -211.92930 -211.91421 -211.91300 0.0000 0.0002 0.0000 -0.0002
4 0.00221 858.7 24.3 -211.98171 -211.92960 -211.91528 -211.91307 0.0000 0.0004 0.0000 -0.0004
5 0.00198 838.0 24.3 -211.98191 -211.92973 -211.91571 -211.91370 0.0000 0.0008 0.0000 -0.0007
6 0.00098 839.9 27.6 -211.98154 -211.92930 -211.91497 -211.91396 0.0000 0.0012 0.0000 -0.0010
7 0.00035 853.7 33.0 -211.98144 -211.92912 -211.91414 -211.91374 0.0000 0.0018 0.0000 -0.0014
8 0.00019 861.4 37.7 -211.98176 -211.92937 -211.91388 -211.91362 0.0001 0.0024 0.0000 -0.0019
9 0.00024 849.1 39.3 -211.98173 -211.92927 -211.91381 -211.91349 0.0001 0.0031 0.0000 -0.0025
* Step 10
* Physical Quantities at step: 10
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -211.98163 a.u.
kinetic energy = 94.30847 a.u.
electrostatic energy = -198.24958 a.u.
esr = 0.40273 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -95.93813 a.u.
n-l pseudopotential energy = 36.31662 a.u.
exchange-correlation energy = -48.41901 a.u.
average potential = -0.52782 a.u.
cell parameters h
9.34597 0.00010 -0.00012
0.00017 16.12074 -0.00048
-0.00013 -0.00030 10.25646
derivative of e(tot)
0.13441 -0.00003 0.00070
-0.00004 0.08851 0.00304
0.00077 0.00194 0.17763
eigenvalues at k-point: 0.000 0.000 0.000
-23.63 -23.15 -22.80 -22.34 -22.29 -22.22 -21.82 -21.77 -21.76 -21.75
-23.63 -23.15 -22.80 -22.35 -22.29 -22.22 -21.82 -21.77 -21.76 -21.75
-21.75 -21.72 -11.63 -11.55 -11.38 -10.74 -9.17 -8.72 -8.68 -8.65
-8.63 -8.43 -8.38 -7.73 -6.26 -6.13 -6.09 -6.00 -5.98 -5.69
-5.66 -5.25 -5.23 -4.83 -4.81 -4.44 -4.40 -4.37 -4.24 -4.06
-4.05 -4.03 -3.71 -3.70 -3.31 -3.30 -3.23 -3.05
10 0.00079 816.6 37.8 -211.98163 -211.92911 -211.91424 -211.91334 0.0001 0.0039 -0.0001 -0.0031
Cell Variables (AU)
STEP: 10 0.019835
9.34596622 0.00009983 -0.00012088
0.00017292 16.12073543 -0.00047881
-0.00013294 -0.00030418 10.25645888
total energy = -211.98139 a.u.
kinetic energy = 94.30857 a.u.
electrostatic energy = 0.00000 a.u.
esr = 0.40273 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -95.93785 a.u.
n-l pseudopotential energy = 36.31656 a.u.
exchange-correlation energy = -48.41894 a.u.
average potential = 0.00000 a.u.
Total Stress (GPa)
STEP: 10 0.019835
-3.41517286 -0.00533499 -0.14156829
-0.00533499 -6.65594711 -0.59632060
-0.14156837 -0.59632059 -14.13117607
Atomic Positions (AU)
STEP: 10 0.019835
O 0.32076058E+01 0.14872047E+02 0.12270487E+01
O 0.78767416E+01 0.68073417E+01 0.12265588E+01
O 0.20953943E+01 0.60072600E+01 0.47501964E+01
O 0.67726352E+01 0.14067342E+02 0.47499393E+01
O 0.39832112E+01 0.11279381E+02 0.79049783E+01
O 0.86568268E+01 0.32212518E+01 0.79025262E+01
O 0.39786740E+01 0.48425114E+01 0.91907833E+01
O 0.86523243E+01 0.12898643E+02 0.92005202E+01
O 0.32053868E+01 0.12547537E+01 0.56034181E+01
O 0.78784999E+01 0.93093467E+01 0.56063273E+01
O 0.20966768E+01 0.10104559E+02 0.20849348E+01
O 0.67686297E+01 0.20443655E+01 0.20861651E+01
Si 0.28969980E+00 0.80602897E+01 0.34187494E+01
Si 0.49626569E+01 0.18744832E-05 0.34189137E+01
Si 0.21460622E+01 0.12300236E+02 -0.41814870E-01
Si 0.68189271E+01 0.42398708E+01 -0.41771172E-01
Si 0.21459184E+01 0.38205046E+01 0.68803078E+01
Si 0.68189897E+01 0.11880979E+02 0.68801058E+01
Atomic Velocities (AU)
STEP: 10 0.019835
O -0.19697062E-05 0.12094807E-03 -0.64803366E-04
O -0.28236324E-04 0.80347566E-04 -0.69075587E-04
O 0.86263192E-04 0.11484762E-04 -0.66455972E-04
O 0.11695268E-03 -0.77772170E-05 -0.65321805E-04
O -0.38764615E-04 -0.11705126E-03 -0.65565059E-04
O -0.32972208E-04 -0.83468595E-04 -0.88384410E-04
O -0.79592774E-04 0.14976860E-03 0.81808955E-04
O -0.74996681E-04 0.10980146E-03 0.17393938E-03
O -0.11795815E-04 -0.48440114E-04 0.79406338E-05
O -0.20375591E-04 -0.10114187E-03 0.37483474E-04
O 0.90015541E-04 -0.60321515E-04 0.32135750E-04
O 0.89753223E-04 -0.60014399E-04 0.41899177E-04
Si -0.10833222E-04 0.31223367E-07 0.39445117E-05
Si -0.10514967E-04 0.16074251E-06 0.51426980E-05
Si -0.79489938E-05 0.17369849E-06 0.53071484E-05
Si -0.90757520E-05 -0.12720769E-05 0.43753809E-05
Si -0.80777265E-05 0.20538271E-05 0.31576714E-05
Si -0.74241483E-05 0.22037348E-05 0.34433469E-05
Atomic Forces (AU)
STEP: 10 0.019835
O -0.25487907E-03 -0.11942157E-01 0.77065775E-02
O 0.43659513E-02 -0.40610816E-02 0.92700483E-02
O -0.76273577E-02 0.83577348E-03 0.64666953E-02
O -0.12511711E-01 0.30557274E-02 0.80969434E-02
O 0.30287483E-02 0.10281498E-01 -0.13308968E-02
O 0.17131314E-02 0.36814248E-02 0.31007437E-02
O 0.11068579E-01 -0.15562247E-01 -0.16987998E-02
O 0.93784143E-02 -0.90904788E-02 -0.17745285E-01
O 0.22755208E-02 -0.17710895E-02 0.20082196E-02
O 0.28957945E-02 0.87992265E-02 -0.22270132E-02
O -0.70064898E-02 0.90104144E-02 -0.23677067E-02
O -0.68562714E-02 0.89906410E-02 -0.45770579E-02
Si -0.30891562E-02 -0.98092110E-03 -0.22747988E-04
Si -0.23793044E-02 -0.18266973E-02 0.17403288E-02
Si -0.44309107E-03 -0.79375612E-03 -0.28979665E-03
Si -0.21888105E-02 -0.29827431E-02 -0.10831139E-02
Si -0.40018317E-03 0.76200917E-03 0.88285740E-03
Si 0.50808815E-03 0.13464306E-02 0.13604161E-02
CELL_PARAMETERS
9.34596670 0.00009983 -0.00012087
0.00017292 16.12073574 -0.00047879
-0.00013294 -0.00030417 10.25645968
Total stress (GPa)
-3.41308897 -0.00533591 -0.14156295
-0.00533591 -6.65358216 -0.59630610
-0.14156297 -0.59630608 -14.12844838
ATOMIC_POSITIONS
O 0.320761E+01 0.148720E+02 0.122705E+01
O 0.787674E+01 0.680734E+01 0.122656E+01
O 0.209539E+01 0.600726E+01 0.475020E+01
O 0.677263E+01 0.140673E+02 0.474994E+01
O 0.398321E+01 0.112794E+02 0.790498E+01
O 0.865683E+01 0.322125E+01 0.790253E+01
O 0.397868E+01 0.484251E+01 0.919078E+01
O 0.865233E+01 0.128986E+02 0.920052E+01
O 0.320539E+01 0.125475E+01 0.560342E+01
O 0.787850E+01 0.930935E+01 0.560633E+01
O 0.209668E+01 0.101046E+02 0.208493E+01
O 0.676863E+01 0.204437E+01 0.208617E+01
Si 0.289700E+00 0.806029E+01 0.341875E+01
Si 0.496266E+01 0.188288E-05 0.341891E+01
Si 0.214606E+01 0.123002E+02 -0.418148E-01
Si 0.681893E+01 0.423987E+01 -0.417711E-01
Si 0.214592E+01 0.382050E+01 0.688031E+01
Si 0.681899E+01 0.118810E+02 0.688011E+01
ATOMIC_VELOCITIES
O -0.196835E-05 0.120938E-03 -0.647993E-04
O -0.282341E-04 0.803371E-04 -0.690726E-04
O 0.862506E-04 0.114870E-04 -0.664521E-04
O 0.116940E-03 -0.777383E-05 -0.653183E-04
O -0.387553E-04 -0.117042E-03 -0.655613E-04
O -0.329613E-04 -0.834604E-04 -0.883801E-04
O -0.795809E-04 0.149760E-03 0.818050E-04
O -0.749863E-04 0.109792E-03 0.173935E-03
O -0.117947E-04 -0.484304E-04 0.793753E-05
O -0.203738E-04 -0.101132E-03 0.374797E-04
O 0.900035E-04 -0.603237E-04 0.321329E-04
O 0.897411E-04 -0.600168E-04 0.418961E-04
Si -0.108299E-04 0.313013E-07 0.394440E-05
Si -0.105117E-04 0.160861E-06 0.514255E-05
Si -0.795061E-05 0.176670E-06 0.530739E-05
Si -0.907729E-05 -0.126911E-05 0.437569E-05
Si -0.807932E-05 0.205080E-05 0.315721E-05
Si -0.742581E-05 0.220074E-05 0.344284E-05
Forces acting on atoms (au):
O -0.253860E-03 -0.119443E-01 0.770629E-02
O 0.436683E-02 -0.406318E-02 0.926992E-02
O -0.763052E-02 0.836029E-03 0.646785E-02
O -0.125149E-01 0.305578E-02 0.809819E-02
O 0.303033E-02 0.102838E-01 -0.133064E-02
O 0.171446E-02 0.368384E-02 0.310091E-02
O 0.110696E-01 -0.155646E-01 -0.169927E-02
O 0.937981E-02 -0.909263E-02 -0.177456E-01
O 0.227655E-02 -0.176885E-02 0.200832E-02
O 0.289669E-02 0.880138E-02 -0.222685E-02
O -0.700977E-02 0.901006E-02 -0.236880E-02
O -0.685956E-02 0.899030E-02 -0.457810E-02
Si -0.308775E-02 -0.980879E-03 -0.227365E-04
Si -0.237794E-02 -0.182661E-02 0.174033E-02
Si -0.443406E-03 -0.792195E-03 -0.289478E-03
Si -0.218906E-02 -0.298120E-02 -0.108276E-02
Si -0.400416E-03 0.760466E-03 0.882564E-03
Si 0.507770E-03 0.134491E-02 0.136003E-02
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
10 0.00079 816.7 37.8 -211.98139 -211.92886 -211.91400 -211.91310 0.0001 0.0039 -0.0001 -0.0031
averaged quantities :
ekinc ekin epot etot tempp
0.00082 94.47551 -342.86881 -211.98192 28.9
initialize : 11.43s CPU
total_time : 34.32s CPU ( 10 calls, 3.432 s avg)
formf : 17.65s CPU ( 11 calls, 1.605 s avg)
rhoofr : 5.52s CPU ( 10 calls, 0.552 s avg)
vofrho : 1.87s CPU ( 10 calls, 0.187 s avg)
dforce : 2.70s CPU ( 240 calls, 0.011 s avg)
calphi : 0.10s CPU ( 10 calls, 0.010 s avg)
ortho : 0.96s CPU ( 10 calls, 0.096 s avg)
updatc : 0.06s CPU ( 10 calls, 0.006 s avg)
newd : 1.84s CPU ( 10 calls, 0.184 s avg)
0.00082 94.47561 -342.86859 -211.98166 28.9
initialize : 8.10s CPU
total_time : 17.59s CPU ( 10 calls, 1.759 s avg)
formf : 0.74s CPU ( 11 calls, 0.067 s avg)
rhoofr : 4.99s CPU ( 10 calls, 0.499 s avg)
vofrho : 1.85s CPU ( 10 calls, 0.185 s avg)
dforce : 2.74s CPU ( 240 calls, 0.011 s avg)
calphi : 0.11s CPU ( 10 calls, 0.011 s avg)
ortho : 0.98s CPU ( 10 calls, 0.098 s avg)
updatc : 0.07s CPU ( 10 calls, 0.007 s avg)
newd : 1.14s CPU ( 10 calls, 0.114 s avg)
calbec : 0.13s CPU ( 11 calls, 0.012 s avg)
prefor : 0.05s CPU ( 20 calls, 0.002 s avg)
strucf : 0.06s CPU ( 11 calls, 0.005 s avg)
nlfl : 0.00s CPU ( 10 calls, 0.000 s avg)
nlfq : 0.92s CPU ( 10 calls, 0.092 s avg)
rhov : 0.37s CPU ( 10 calls, 0.037 s avg)
nlsm1 : 0.53s CPU ( 31 calls, 0.017 s avg)
nlsm2 : 0.91s CPU ( 10 calls, 0.091 s avg)
fft : 2.71s CPU ( 130 calls, 0.021 s avg)
ffts : 0.11s CPU ( 20 calls, 0.006 s avg)
fftw : 2.19s CPU ( 720 calls, 0.003 s avg)
fftb : 1.20s CPU ( 2940 calls, 0.000 s avg)
rsg : 0.35s CPU ( 10 calls, 0.035 s avg)
Opening file restart.xml
prefor : 0.11s CPU ( 20 calls, 0.005 s avg)
strucf : 0.02s CPU ( 11 calls, 0.002 s avg)
nlfl : 0.02s CPU ( 10 calls, 0.002 s avg)
nlfq : 1.02s CPU ( 10 calls, 0.102 s avg)
rhov : 0.32s CPU ( 10 calls, 0.032 s avg)
nlsm1 : 0.58s CPU ( 31 calls, 0.019 s avg)
nlsm2 : 1.02s CPU ( 10 calls, 0.102 s avg)
fft : 2.14s CPU ( 130 calls, 0.016 s avg)
ffts : 0.10s CPU ( 20 calls, 0.005 s avg)
fftw : 1.87s CPU ( 720 calls, 0.003 s avg)
fftb : 0.47s CPU ( 2940 calls, 0.000 s avg)
rsg : 0.36s CPU ( 10 calls, 0.036 s avg)
======================== end cp ========================
CP90 : 46.01s CPU time
CP90 : 27.32s CPU time
This run was terminated on: 16:17:30 1Aug2005
This run was terminated on: 14:11:52 6Sep2005
=------------------------------------------------------------------------------=
ELAPSED SECONDS: 46.0
ELAPSED SECONDS: 28.0
JOB DONE.
=------------------------------------------------------------------------------=

397
examples/example18/reference/new4.out
View File

@ -3,13 +3,13 @@
CPV: variable-cell Car-Parrinello molecular dynamics
using ultrasoft Vanderbilt pseudopotentials
Version: 2.1cvs - Sun Jul 31 02:34:00 CEST 2005
Version: 2.1cvs - Tue Sep 6 13:11:13 CEST 2005
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
Paolo Giannozzi, Nicola Marzari, and others
=------------------------------------------------------------------------------=
This run was started on: 16:17:30 1Aug2005
This run was started on: 14:11:52 6Sep2005
Serial Build
@ -59,7 +59,7 @@
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
modified kinetic energy functional, with parameters:
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
NOTA BENE: refg, mmx = 0.030000 5001
NOTA BENE: refg, mmx = 0.050000 3600
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
Electron dynamics with newton equations
@ -175,8 +175,8 @@
0 1783 239 951 47285 2305 18431
Real Mesh Report
----------------
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
@ -185,8 +185,8 @@
Number of x-y planes for each processors:
nr3l = 40
Smooth Real Mesh Report
-----------------------
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
@ -195,39 +195,70 @@
Number of x-y planes for each processors:
nr3sl = 30
Small Box Real Mesh Report
--------------------------
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
16 16 16 16 16 16 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16
Local number of cell to store the grid ( nnrx ) = 4096
Reciprocal Space Mesh
---------------------
Large Mesh Number of G Small Mesh Number of G
PE Global Local Max Local Global Local Max Local
1 23643 23643 23643 1153 1153 1153
unit vectors of box grid cell
in real space: in reciprocal space:
3.7160 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.0227 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 4.0859 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 23643 23643 23643
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 9216 9216 9216
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 1153 1153 1153
Small box Mesh Number of G
PE Global Local Max Local
1 948 948 948
Simulation dimensions initialization completed
Small box Mesh
ngb = 948 not distributed to processors
System geometry initialization
------------------------------
Scaled atomic positions from standard input
Species 1 atoms = 12
O 0.343200 0.921800 0.120300
O 0.843100 0.421800 0.120300
O 0.223300 0.372600 0.463800
O 0.723400 0.872700 0.463800
O 0.426600 0.700400 0.771300
O 0.926600 0.200300 0.771300
O 0.426600 0.299500 0.895400
O 0.926600 0.799500 0.895400
O 0.343100 0.078100 0.546300
O 0.843200 0.578100 0.546300
O 0.223400 0.627200 0.203000
O 0.723300 0.127200 0.203000
Species 2 atoms = 6
Si 0.031100 0.500000 0.333300
Si 0.531100 0.000000 0.333300
Si 0.229700 0.763000 -0.004100
Si 0.729700 0.263000 -0.004100
Si 0.229700 0.237000 0.670800
Si 0.729700 0.737000 0.670800
ibrav = 8 cell parameters
9.35235 0.00011 -0.00014
0.00019 16.12388 -0.00058
-0.00015 -0.00037 10.26032
-0.00015 -0.00037 10.26033
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948 1
865 3
@ -266,98 +297,48 @@
dion
0.7619 0.0000
0.0000 1.8417
formf: eself= 210.64152
formf: vps(g=0)= -0.0097953 rhops(g=0)= -0.0038779
formf: sum_g vps(g)= -2.2973044 sum_g rhops(g)= -0.5407003
formf: vps(g=0)= -0.0097108 rhops(g=0)= -0.0025853
formf: sum_g vps(g)= -2.3752886 sum_g rhops(g)= -0.3604669
formf: eself= 210.64152
formf: vps(g=0)= -0.0097953 rhops(g=0)= -0.0038779
formf: sum_g vps(g)= -2.2973044 sum_g rhops(g)= -0.5407003
formf: vps(g=0)= -0.0097108 rhops(g=0)= -0.0025853
formf: sum_g vps(g)= -2.3752886 sum_g rhops(g)= -0.3604669
total energy = -211.98164 a.u.
kinetic energy = 94.30748 a.u.
electrostatic energy = -198.23860 a.u.
esr = 0.40016 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -95.94442 a.u.
n-l pseudopotential energy = 36.31267 a.u.
exchange-correlation energy = -48.41877 a.u.
average potential = -0.52739 a.u.
cell parameters h
9.35235 0.00011 -0.00014
0.00019 16.12388 -0.00058
-0.00015 -0.00037 10.26032
derivative of e(tot)
0.13667 -0.00011 0.00050
-0.00019 0.08712 0.00315
0.00055 0.00201 0.17503
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [A.U.] - Enthalpy ( ETOT + P * V )
ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell
ETTT [A.U.] - Constant of motion for the CP lagrangian
formf: eself= 210.64152
formf: vps(g=0)= -0.0097953 rhops(g=0)= -0.0038779
formf: sum_g vps(g)= -2.2973044 sum_g rhops(g)= -0.5407003
formf: vps(g=0)= -0.0097108 rhops(g=0)= -0.0025853
formf: sum_g vps(g)= -2.3752886 sum_g rhops(g)= -0.3604669
eigenvalues at k-point: 0.000 0.000 0.000
-23.62 -23.13 -22.79 -22.33 -22.28 -22.21 -21.81 -21.76 -21.75 -21.74
-21.74 -21.70 -11.63 -11.55 -11.37 -10.74 -9.17 -8.71 -8.67 -8.64
-8.63 -8.43 -8.38 -7.72 -6.25 -6.12 -6.09 -5.99 -5.98 -5.68
-5.65 -5.24 -5.22 -4.83 -4.81 -4.43 -4.39 -4.36 -4.24 -4.06
-4.04 -4.03 -3.70 -3.69 -3.30 -3.29 -3.22 -3.04
formf: eself= 210.64152
formf: vps(g=0)= -0.0097953 rhops(g=0)= -0.0038779
formf: sum_g vps(g)= -2.2973044 sum_g rhops(g)= -0.5407003
formf: vps(g=0)= -0.0097108 rhops(g=0)= -0.0025853
formf: sum_g vps(g)= -2.3752886 sum_g rhops(g)= -0.3604669
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.00167 776.9 35.3 -211.98164 -211.92905 -211.91496 -211.91316 0.0001 0.0047 -0.0001 -0.0037
2 0.00194 745.4 34.6 -211.98183 -211.92918 -211.91560 -211.91350 0.0001 0.0056 -0.0001 -0.0045
3 0.00135 731.0 36.7 -211.98166 -211.92895 -211.91539 -211.91385 0.0001 0.0065 -0.0001 -0.0053
4 0.00066 730.7 41.0 -211.98142 -211.92864 -211.91472 -211.91384 0.0001 0.0075 -0.0001 -0.0061
5 0.00035 732.7 45.4 -211.98145 -211.92861 -211.91428 -211.91369 0.0001 0.0085 -0.0001 -0.0070
6 0.00036 723.9 47.5 -211.98146 -211.92855 -211.91417 -211.91353 0.0001 0.0096 -0.0001 -0.0080
7 0.00072 698.9 46.7 -211.98123 -211.92826 -211.91431 -211.91327 0.0001 0.0107 -0.0001 -0.0091
8 0.00131 662.9 44.6 -211.98097 -211.92794 -211.91469 -211.91302 0.0001 0.0119 -0.0001 -0.0102
9 0.00169 626.9 43.3 -211.98085 -211.92776 -211.91513 -211.91304 0.0001 0.0130 -0.0001 -0.0114
1 0.00167 776.9 35.3 -211.98141 -211.92882 -211.91473 -211.91292 0.0001 0.0047 -0.0001 -0.0037
2 0.00194 745.5 34.6 -211.98160 -211.92895 -211.91537 -211.91327 0.0001 0.0056 -0.0001 -0.0045
3 0.00135 731.1 36.7 -211.98144 -211.92872 -211.91517 -211.91363 0.0001 0.0065 -0.0001 -0.0053
4 0.00066 730.8 41.0 -211.98119 -211.92842 -211.91450 -211.91362 0.0001 0.0075 -0.0001 -0.0061
5 0.00035 732.8 45.4 -211.98122 -211.92838 -211.91406 -211.91346 0.0001 0.0085 -0.0001 -0.0070
6 0.00036 724.0 47.5 -211.98123 -211.92833 -211.91394 -211.91330 0.0001 0.0096 -0.0001 -0.0080
7 0.00072 699.1 46.7 -211.98100 -211.92803 -211.91408 -211.91304 0.0001 0.0107 -0.0001 -0.0091
8 0.00131 663.0 44.6 -211.98073 -211.92771 -211.91445 -211.91278 0.0001 0.0119 -0.0001 -0.0102
9 0.00169 627.0 43.3 -211.98061 -211.92752 -211.91488 -211.91280 0.0001 0.0130 -0.0001 -0.0114
* Step 10
* Physical Quantities at step: 10
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -211.98075 a.u.
kinetic energy = 94.18222 a.u.
electrostatic energy = -198.21410 a.u.
esr = 0.37852 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -95.88810 a.u.
n-l pseudopotential energy = 36.30177 a.u.
exchange-correlation energy = -48.36254 a.u.
average potential = -0.52413 a.u.
cell parameters h
9.40882 0.00023 -0.00029
0.00040 16.15009 -0.00187
-0.00032 -0.00119 10.28866
derivative of e(tot)
0.12190 -0.00035 -0.00040
-0.00060 0.07763 0.00320
-0.00044 0.00205 0.14013
eigenvalues at k-point: 0.000 0.000 0.000
-23.56 -23.07 -22.75 -22.30 -22.25 -22.16 -21.79 -21.73 -21.72 -21.71
-21.70 -21.67 -11.61 -11.52 -11.34 -10.71 -9.15 -8.69 -8.64 -8.60
@ -366,129 +347,133 @@
-4.04 -4.02 -3.71 -3.67 -3.30 -3.29 -3.22 -3.04
10 0.00154 600.3 44.5 -211.98075 -211.92761 -211.91525 -211.91328 0.0001 0.0142 -0.0001 -0.0126
Cell Variables (AU)
STEP: 10 0.022738
9.40881979 0.00023377 -0.00029222
0.00040476 16.15009375 -0.00186573
-0.00032147 -0.00118644 10.28866209
total energy = -211.98050 a.u.
kinetic energy = 94.18230 a.u.
electrostatic energy = 0.00000 a.u.
esr = 0.37852 a.u.
eself = 210.64152 a.u.
pseudopotential energy = -95.88780 a.u.
n-l pseudopotential energy = 36.30171 a.u.
exchange-correlation energy = -48.36247 a.u.
average potential = 0.00000 a.u.
Total Stress (GPa)
STEP: 10 0.022738
-1.81983368 0.09600515 0.07905772
0.09600515 -3.79432765 -0.61635383
0.07905774 -0.61635380 -7.29420882
Atomic Positions (AU)
STEP: 10 0.022738
O 0.32287834E+01 0.14914030E+02 0.12222181E+01
O 0.79264425E+01 0.68304336E+01 0.12217893E+01
O 0.21201482E+01 0.60196381E+01 0.47565687E+01
O 0.68323646E+01 0.14092371E+02 0.47558399E+01
O 0.40053664E+01 0.11283864E+02 0.79199467E+01
O 0.87108892E+01 0.32151467E+01 0.79152652E+01
O 0.39962029E+01 0.48689544E+01 0.92304583E+01
O 0.87015296E+01 0.12935152E+02 0.92500348E+01
O 0.32253207E+01 0.12495628E+01 0.56221474E+01
O 0.79288225E+01 0.93129811E+01 0.56280766E+01
O 0.21221146E+01 0.10115325E+02 0.20947970E+01
O 0.68254300E+01 0.20407336E+01 0.20975008E+01
Si 0.29016914E+00 0.80743445E+01 0.34294274E+01
Si 0.49946147E+01 -0.42688407E-03 0.34301851E+01
Si 0.21595318E+01 0.12322616E+02 -0.41994949E-01
Si 0.68634783E+01 0.42474401E+01 -0.41873705E-01
Si 0.21591741E+01 0.38270000E+01 0.69020651E+01
Si 0.68639079E+01 0.11902124E+02 0.69014846E+01
Atomic Velocities (AU)
STEP: 10 0.022738
O -0.65902326E-05 0.12729515E-03 -0.64163398E-04
O -0.26083373E-04 0.97276652E-04 -0.63941492E-04
O 0.90314679E-04 0.23047599E-04 -0.68741159E-04
O 0.11638260E-03 0.81040595E-05 -0.70391987E-04
O -0.36328965E-04 -0.13447750E-03 -0.85524636E-04
O -0.33172985E-04 -0.10067371E-03 -0.10550125E-03
O -0.70189629E-04 0.16208050E-03 0.10289802E-03
O -0.72863239E-04 0.12291201E-03 0.18179217E-03
O -0.14223615E-04 -0.63589823E-04 0.12532161E-04
O -0.23984029E-04 -0.11070909E-03 0.42026167E-04
O 0.96524205E-04 -0.63918663E-04 0.32081977E-04
O 0.96993917E-04 -0.60726744E-04 0.41448028E-04
Si -0.13835039E-04 -0.30650023E-05 0.23981669E-05
Si -0.11753173E-04 -0.18893286E-05 0.55100562E-05
Si -0.97385947E-05 -0.16586880E-05 0.56618963E-05
Si -0.13446347E-04 -0.44026397E-05 0.19362482E-05
Si -0.10106729E-04 0.50647681E-05 0.38940723E-05
Si -0.78511642E-05 0.21677856E-05 0.65912118E-05
Atomic Forces (AU)
STEP: 10 0.022738
O -0.32663799E-02 0.77041122E-02 -0.23204212E-02
O -0.22259175E-02 0.83277942E-02 -0.12763440E-02
O 0.47474541E-02 0.56910243E-02 -0.32245184E-02
O 0.51836969E-02 0.80874579E-02 -0.78777101E-02
O 0.18042070E-02 -0.13075473E-01 -0.41545985E-02
O 0.12609977E-02 -0.82175685E-02 -0.55280214E-02
O -0.66562428E-03 0.12994619E-01 0.80726227E-02
O -0.32771099E-02 0.10312078E-01 0.10667624E-01
O -0.45931882E-02 -0.28064120E-02 -0.92175256E-04
O -0.50904681E-02 -0.74729761E-02 0.17654070E-02
O 0.48013380E-02 -0.86640132E-02 0.78971033E-03
O 0.50371617E-02 -0.71651940E-02 0.23438898E-02
Si 0.20949437E-03 -0.17737499E-02 -0.12389148E-02
Si 0.14241643E-02 -0.23811171E-03 -0.10856344E-02
Si -0.14112519E-02 -0.76903223E-03 0.57170005E-03
Si -0.21405259E-02 0.78870519E-04 -0.12021722E-02
Si -0.17680661E-02 0.15362885E-02 0.27700708E-03
Si -0.12930457E-02 -0.17558123E-02 0.21562439E-02
CELL_PARAMETERS
9.40882354 0.00023376 -0.00029221
0.00040475 16.15009609 -0.00186567
-0.00032145 -0.00118640 10.28866742
Total stress (GPa)
-1.81826587 0.09600775 0.07905146
0.09600775 -3.79217535 -0.61637865
0.07905145 -0.61637865 -7.29153983
ATOMIC_POSITIONS
O 0.322879E+01 0.149140E+02 0.122222E+01
O 0.792645E+01 0.683043E+01 0.122179E+01
O 0.212015E+01 0.601964E+01 0.475657E+01
O 0.683236E+01 0.140924E+02 0.475584E+01
O 0.400537E+01 0.112839E+02 0.791995E+01
O 0.871089E+01 0.321515E+01 0.791527E+01
O 0.399621E+01 0.486895E+01 0.923046E+01
O 0.870154E+01 0.129352E+02 0.925004E+01
O 0.322532E+01 0.124957E+01 0.562215E+01
O 0.792883E+01 0.931298E+01 0.562808E+01
O 0.212211E+01 0.101153E+02 0.209480E+01
O 0.682543E+01 0.204073E+01 0.209750E+01
Si 0.290170E+00 0.807435E+01 0.342943E+01
Si 0.499462E+01 -0.426842E-03 0.343019E+01
Si 0.215953E+01 0.123226E+02 -0.419949E-01
Si 0.686348E+01 0.424744E+01 -0.418736E-01
Si 0.215917E+01 0.382700E+01 0.690207E+01
Si 0.686391E+01 0.119021E+02 0.690149E+01
ATOMIC_VELOCITIES
O -0.658582E-05 0.127277E-03 -0.641541E-04
O -0.260782E-04 0.972582E-04 -0.639334E-04
O 0.902930E-04 0.230510E-04 -0.687339E-04
O 0.116361E-03 0.810804E-05 -0.703847E-04
O -0.363141E-04 -0.134460E-03 -0.855159E-04
O -0.331567E-04 -0.100657E-03 -0.105492E-03
O -0.701730E-04 0.162064E-03 0.102889E-03
O -0.728473E-04 0.122895E-03 0.181783E-03
O -0.142192E-04 -0.635723E-04 0.125237E-04
O -0.239791E-04 -0.110691E-03 0.420171E-04
O 0.965029E-04 -0.639219E-04 0.320758E-04
O 0.969725E-04 -0.607303E-04 0.414417E-04
Si -0.138307E-04 -0.306482E-05 0.239811E-05
Si -0.117491E-04 -0.188901E-05 0.550981E-05
Si -0.974027E-05 -0.165432E-05 0.566138E-05
Si -0.134477E-04 -0.439821E-05 0.193589E-05
Si -0.101084E-04 0.506022E-05 0.389438E-05
Si -0.785307E-05 0.216335E-05 0.659125E-05
Forces acting on atoms (au):
O -0.326587E-02 0.770304E-02 -0.231965E-02
O -0.222539E-02 0.832670E-02 -0.127563E-02
O 0.474507E-02 0.569143E-02 -0.322420E-02
O 0.518141E-02 0.808777E-02 -0.787730E-02
O 0.180553E-02 -0.130738E-01 -0.415361E-02
O 0.126232E-02 -0.821589E-02 -0.552702E-02
O -0.664186E-03 0.129927E-01 0.807196E-02
O -0.327552E-02 0.103102E-01 0.106670E-01
O -0.459249E-02 -0.280557E-02 -0.928935E-04
O -0.508973E-02 -0.747212E-02 0.176472E-02
O 0.479895E-02 -0.866424E-02 0.789119E-03
O 0.503483E-02 -0.716543E-02 0.234334E-02
Si 0.210063E-03 -0.177371E-02 -0.123891E-02
Si 0.142462E-02 -0.237989E-03 -0.108569E-02
Si -0.141131E-02 -0.768827E-03 0.571889E-03
Si -0.214048E-02 0.791215E-04 -0.120193E-02
Si -0.176800E-02 0.153602E-02 0.276758E-03
Si -0.129306E-02 -0.175604E-02 0.215590E-02
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
10 0.00154 600.5 44.5 -211.98050 -211.92736 -211.91500 -211.91303 0.0001 0.0142 -0.0001 -0.0126
averaged quantities :
ekinc ekin epot etot tempp
0.00116 94.23963 -342.54564 -211.98133 42.0
initialize : 12.12s CPU
total_time : 34.28s CPU ( 10 calls, 3.428 s avg)
formf : 17.66s CPU ( 11 calls, 1.605 s avg)
rhoofr : 5.51s CPU ( 10 calls, 0.551 s avg)
vofrho : 1.86s CPU ( 10 calls, 0.186 s avg)
dforce : 2.66s CPU ( 240 calls, 0.011 s avg)
calphi : 0.10s CPU ( 10 calls, 0.010 s avg)
ortho : 0.96s CPU ( 10 calls, 0.096 s avg)
updatc : 0.07s CPU ( 10 calls, 0.007 s avg)
newd : 1.69s CPU ( 10 calls, 0.169 s avg)
calbec : 0.14s CPU ( 11 calls, 0.013 s avg)
prefor : 0.07s CPU ( 20 calls, 0.003 s avg)
strucf : 0.03s CPU ( 11 calls, 0.003 s avg)
nlfl : 0.01s CPU ( 10 calls, 0.001 s avg)
nlfq : 0.94s CPU ( 10 calls, 0.094 s avg)
rhov : 0.39s CPU ( 10 calls, 0.039 s avg)
nlsm1 : 0.54s CPU ( 31 calls, 0.017 s avg)
nlsm2 : 0.93s CPU ( 10 calls, 0.093 s avg)
fft : 2.71s CPU ( 130 calls, 0.021 s avg)
ffts : 0.13s CPU ( 20 calls, 0.007 s avg)
fftw : 2.30s CPU ( 720 calls, 0.003 s avg)
fftb : 1.19s CPU ( 2940 calls, 0.000 s avg)
rsg : 0.33s CPU ( 10 calls, 0.033 s avg)
Opening file restart.xml
0.00116 94.23972 -342.54544 -211.98109 42.0
initialize : 7.97s CPU
total_time : 17.14s CPU ( 10 calls, 1.714 s avg)
formf : 0.75s CPU ( 11 calls, 0.068 s avg)
rhoofr : 4.85s CPU ( 10 calls, 0.485 s avg)
vofrho : 1.79s CPU ( 10 calls, 0.179 s avg)
dforce : 2.67s CPU ( 240 calls, 0.011 s avg)
calphi : 0.11s CPU ( 10 calls, 0.011 s avg)
ortho : 1.02s CPU ( 10 calls, 0.102 s avg)
updatc : 0.09s CPU ( 10 calls, 0.009 s avg)
newd : 1.14s CPU ( 10 calls, 0.114 s avg)
calbec : 0.10s CPU ( 11 calls, 0.009 s avg)
prefor : 0.05s CPU ( 20 calls, 0.003 s avg)
strucf : 0.02s CPU ( 11 calls, 0.002 s avg)
nlfl : 0.02s CPU ( 10 calls, 0.002 s avg)
nlfq : 0.89s CPU ( 10 calls, 0.089 s avg)
rhov : 0.36s CPU ( 10 calls, 0.036 s avg)
nlsm1 : 0.56s CPU ( 31 calls, 0.018 s avg)
nlsm2 : 0.89s CPU ( 10 calls, 0.089 s avg)
fft : 2.10s CPU ( 130 calls, 0.016 s avg)
ffts : 0.10s CPU ( 20 calls, 0.005 s avg)
fftw : 1.97s CPU ( 720 calls, 0.003 s avg)
fftb : 0.45s CPU ( 2940 calls, 0.000 s avg)
rsg : 0.32s CPU ( 10 calls, 0.032 s avg)
======================== end cp ========================
CP90 : 46.67s CPU time
CP90 : 26.74s CPU time
This run was terminated on: 16:18:17 1Aug2005
This run was terminated on: 14:12:19 6Sep2005
=------------------------------------------------------------------------------=
ELAPSED SECONDS: 47.0
ELAPSED SECONDS: 27.0
JOB DONE.
=------------------------------------------------------------------------------=

484
examples/example19/reference/h2o-mol1.out
View File

@ -3,13 +3,13 @@
FPMD: variable-cell Car-Parrinello molecular dynamics
using norm-conserving pseudopotentials
Version: 2.1cvs - Sun Jul 31 02:34:00 CEST 2005
Version: 2.1cvs - Tue Sep 6 13:11:13 CEST 2005
Authors: Carlo Cavazzoni, Guido Chiarotti, Sandro Scandolo,
Paolo Focher, Gerardo Ballabio
=------------------------------------------------------------------------------=
This run was started on: 3:35:39 2Aug2005
This run was started on: 14:12:20 6Sep2005
Serial Build
Warning: card &CELL ignored
@ -109,13 +109,12 @@ Warning: card / ignored
---------------
Ecutwfc = 80.0 Ryd., Ecutrho = 320.0 Ryd., Ecuts = 320.0 Ryd.
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.064000 5001
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15
Electron dynamics with steepest descent
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
trane not to be used with mass preconditioning
Electronic states
-----------------
@ -186,8 +185,8 @@ Warning: card / ignored
0 3673 917 3673 167037 20815 167037
Real Mesh Report
----------------
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
@ -196,8 +195,8 @@ Warning: card / ignored
Number of x-y planes for each processors:
nr3l = 72
Smooth Real Mesh Report
-----------------------
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
@ -206,57 +205,73 @@ Warning: card / ignored
Number of x-y planes for each processors:
nr3sl = 72
Small Box Real Mesh Report
--------------------------
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
10 10 10 10 10 10 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 10 10 10
Local number of cell to store the grid ( nnrx ) = 1000
Reciprocal Space Mesh
---------------------
Large Mesh Number of G Small Mesh Number of G
PE Global Local Max Local Global Local Max Local
1 83519 83519 83519 10408 10408 10408
unit vectors of box grid cell
in real space: in reciprocal space:
1.6667 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.6667 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 1.6667 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 83519 83519 83519
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 83519 83519 83519
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 10408 10408 10408
Small box Mesh Number of G
PE Global Local Max Local
1 231 231 231
Simulation dimensions initialization completed
Small box Mesh
ngb = 231 not distributed to processors
Estimated Sizes of the problem
------------------------------
dimension of the problem (byte/pe) : 52865976
System geometry initialization
------------------------------
Scaled atomic positions from standard input
Species 1 atoms = 1
O 0.000825 0.000825 0.000000
O 0.000825 0.000825 0.000000
Species 2 atoms = 2
H 0.152708 -0.018692 -0.000008
H -0.018692 0.152708 0.000017
The following position components are kept fixed
H 0.152708 -0.018692 -0.000008
H -0.018692 0.152708 0.000017
Position components with 0 are kept fixed
ia x y z
1 0 0 0
2 1 1 1
3 1 1 1
formf (sec) : 15.006
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
3.2390
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
@ -269,87 +284,61 @@ Warning: card / ignored
ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell
ETTT [A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 18.94976
formf: vps(g=0)= -0.0066199 rhops(g=0)= -0.0034722
formf: sum_g vps(g)= -6.2805495 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
formf: sum_g vps(g)= -2.5239213 sum_g rhops(g)= -0.1756674
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
ESR (real part of Ewald sum) = 0.14127921D+00
ETOT .... = 61.7595522461
EKIN .... = 76.2994920592
EHT ..... = -7.6643120528
ESELF ... = 18.9497583191
ESR ..... = 0.1412792100
EH ...... = 11.1441670562
EPSEU ... = -4.6701383833
ENL ..... = 0.0094418818
EXC ..... = -478.4251519073
VXC ..... = -2.8786374965
EVDW .... = 0.0000000000
EHTE .... = 1.2031210646
EHTI .... = 18.2516272955
ENT ..... = 0.0000000000
EBAND ... = 0.0000000000
EXC-VXC ............................. = -475.5465144108
EHTI+ESR-ESELF ...................... = -0.5568518136
EBAND-EHTE+(EXC-VXC)+(EHTI+ESR-ESELF) = -477.3064872889
Simulated Time (ps): 0.000000
TOTAL ENERGY = 61.7595522461 A.U.
TOTAL ENERGY = 61.7595522481 A.U.
KINETIC ENERGY = 76.2994920592 A.U.
ELECTROSTATIC ENERGY = -7.6643120528 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -4.6701383833 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 0.0094418818 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 0.0094418839 A.U.
EXCHANGE-CORRELATION ENERGY = -2.2149312588 A.U.
HARTREE ENERGY = 11.1441670562 A.U.
HARTREE EHTE = 1.2031210646 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 276681.7569925831 A.U.
Atomic Positions (AU)
STEP: 0 0.000000
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 0 0.000000
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 0 0.000000
Forces acting on atoms (au):
O -0.256741E+01 -0.196264E+01 0.582203E-01
H 0.132536E+01 -0.986507E-01 0.392929E-02
H -0.267928E+00 0.145868E+01 0.838439E-02
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 0 0.000000
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 0 0.000000
721.80503829 -30.36801245 -2.84825861
-30.36801245 828.87170904 -5.17666497
-2.84825861 -5.17666497 797.80763718
Total stress (GPa)
721.80503830 -30.36801245 -2.84825861
-30.36801245 828.87170906 -5.17666497
-2.84825861 -5.17666497 797.80763719
System Density [g/cm^3] : 0.1167
@ -376,7 +365,9 @@ Warning: card / ignored
8 2.25655 0.0 0.0 -1.04093 -1.04093 -1.04093 1.21562
9 1.79088 0.0 0.0 -4.87418 -4.87418 -4.87418 -3.08330
* Step 10
* Physical Quantities at step: 10
Simulated time t = 0.12094500D-02 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
@ -384,61 +375,43 @@ Warning: card / ignored
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.135203D+01 0.1D-03 0.291740D+01 0.1D-08 0.679914D+00 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.001209
TOTAL ENERGY = -7.7915757728 A.U.
KINETIC ENERGY = 17.5126768233 A.U.
ELECTROSTATIC ENERGY = -15.6483181108 A.U.
TOTAL ENERGY = -7.7915759948 A.U.
KINETIC ENERGY = 17.5126768189 A.U.
ELECTROSTATIC ENERGY = -15.6483181969 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -7.6676852606 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.2829238092 A.U.
EXCHANGE-CORRELATION ENERGY = -3.2711730338 A.U.
PSEUDOPOTENTIAL ENERGY = -7.6676853099 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.2829237500 A.U.
EXCHANGE-CORRELATION ENERGY = -3.2711730569 A.U.
HARTREE ENERGY = 3.1601609983 A.U.
HARTREE EHTE = 7.0714699272 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 40354.4500666776 A.U.
Atomic Positions (AU)
STEP: 10 0.001209
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 10 0.001209
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 10 0.001209
Forces acting on atoms (au):
O -0.952101E+00 -0.128415E+00 0.536786E+00
H 0.515440E+00 -0.700846E-01 0.801881E-01
H -0.281675E-01 0.679914E+00 -0.695309E-01
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 10 0.001209
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 10 0.001209
62.00921201 -6.33154257 -1.49895656
-6.33154257 90.85746562 -1.62518902
-1.49895656 -1.62518902 55.39193956
Total stress (GPa)
62.00921067 -6.33154254 -1.49895658
-6.33154254 90.85746414 -1.62518891
-1.49895658 -1.62518891 55.39193861
System Density [g/cm^3] : 0.1167
@ -461,11 +434,13 @@ Warning: card / ignored
14 0.39397 0.0 0.0 -13.48123 -13.48123 -13.48123 -13.08726
15 0.29776 0.0 0.0 -14.11742 -14.11742 -14.11742 -13.81966
16 0.22889 0.0 0.0 -14.60449 -14.60449 -14.60449 -14.37561
17 0.17896 0.0 0.0 -14.98380 -14.98380 -14.98380 -14.80484
17 0.17896 0.0 0.0 -14.98381 -14.98381 -14.98381 -14.80484
18 0.14227 0.0 0.0 -15.28419 -15.28419 -15.28419 -15.14191
19 0.11494 0.0 0.0 -15.52595 -15.52595 -15.52595 -15.41101
* Step 20
* Physical Quantities at step: 20
Simulated time t = 0.24189000D-02 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
@ -473,61 +448,43 @@ Warning: card / ignored
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.942776D-01 0.1D-03 0.197611D+00 0.1D-08 0.239174D+00 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.002419
TOTAL ENERGY = -15.7235626683 A.U.
KINETIC ENERGY = 12.5240981117 A.U.
ELECTROSTATIC ENERGY = -17.6132772354 A.U.
TOTAL ENERGY = -15.7235628351 A.U.
KINETIC ENERGY = 12.5240981889 A.U.
ELECTROSTATIC ENERGY = -17.6132772587 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -8.6495729479 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.8977351411 A.U.
EXCHANGE-CORRELATION ENERGY = -3.8825457379 A.U.
PSEUDOPOTENTIAL ENERGY = -8.6495728970 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.8977348865 A.U.
EXCHANGE-CORRELATION ENERGY = -3.8825457548 A.U.
HARTREE ENERGY = 1.1952018737 A.U.
HARTREE EHTE = 11.5838736339 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 22735.3993370658 A.U.
Atomic Positions (AU)
STEP: 20 0.002419
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 20 0.002419
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 20 0.002419
O -0.176291E+00 0.112524E+00 -0.258199E-01
Forces acting on atoms (au):
O -0.176291E+00 0.112524E+00 -0.258198E-01
H 0.177775E+00 -0.142514E+00 0.229413E-01
H 0.978798E-01 0.239174E+00 -0.117225E+00
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 20 0.002419
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 20 0.002419
8.41830429 -2.52716611 -1.72392563
-2.52716611 10.86576283 0.54819333
-1.72392563 0.54819333 -3.76970664
Total stress (GPa)
8.41830312 -2.52716626 -1.72392564
-2.52716626 10.86576173 0.54819337
-1.72392564 0.54819337 -3.76970774
System Density [g/cm^3] : 0.1167
@ -554,7 +511,9 @@ Warning: card / ignored
28 0.02918 0.0 0.0 -16.53472 -16.53472 -16.53472 -16.50554
29 0.02610 0.0 0.0 -16.58835 -16.58835 -16.58835 -16.56225
* Step 30
* Physical Quantities at step: 30
Simulated time t = 0.36283500D-02 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
@ -562,61 +521,43 @@ Warning: card / ignored
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.234543D-01 0.1D-03 0.481388D-01 0.1D-08 0.121505D+00 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.003628
TOTAL ENERGY = -16.6364889076 A.U.
KINETIC ENERGY = 12.4115453009 A.U.
ELECTROSTATIC ENERGY = -17.9376019447 A.U.
TOTAL ENERGY = -16.6364890678 A.U.
KINETIC ENERGY = 12.4115453930 A.U.
ELECTROSTATIC ENERGY = -17.9376019658 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -8.9053617036 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.8348561792 A.U.
EXCHANGE-CORRELATION ENERGY = -4.0399267394 A.U.
PSEUDOPOTENTIAL ENERGY = -8.9053616520 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.8348559163 A.U.
EXCHANGE-CORRELATION ENERGY = -4.0399267593 A.U.
HARTREE ENERGY = 0.8708771644 A.U.
HARTREE EHTE = 12.8149798683 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 21713.6938095064 A.U.
Atomic Positions (AU)
STEP: 30 0.003628
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 30 0.003628
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 30 0.003628
O -0.112150E+00 0.692545E-01 -0.599049E-01
Forces acting on atoms (au):
O -0.112150E+00 0.692546E-01 -0.599049E-01
H 0.579934E-01 -0.103611E+00 -0.256205E-01
H 0.651303E-01 0.121505E+00 -0.477881E-01
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 30 0.003628
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 30 0.003628
3.74514065 -1.90563820 -1.18905980
-1.90563820 0.20664871 -0.11365663
-1.18905980 -0.11365663 -6.58971235
Total stress (GPa)
3.74513977 -1.90563825 -1.18905980
-1.90563825 0.20664796 -0.11365663
-1.18905980 -0.11365663 -6.58971313
System Density [g/cm^3] : 0.1167
@ -638,12 +579,14 @@ Warning: card / ignored
33 0.01741 0.0 0.0 -16.75480 -16.75480 -16.75480 -16.73739
34 0.01586 0.0 0.0 -16.78725 -16.78725 -16.78725 -16.77139
35 0.01448 0.0 0.0 -16.81686 -16.81686 -16.81686 -16.80238
36 0.01325 0.0 0.0 -16.84393 -16.84393 -16.84393 -16.83068
36 0.01325 0.0 0.0 -16.84393 -16.84393 -16.84393 -16.83069
37 0.01214 0.0 0.0 -16.86874 -16.86874 -16.86874 -16.85660
38 0.01115 0.0 0.0 -16.89151 -16.89151 -16.89151 -16.88036
39 0.01025 0.0 0.0 -16.91243 -16.91243 -16.91243 -16.90218
* Step 40
* Physical Quantities at step: 40
Simulated time t = 0.48378000D-02 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
@ -651,61 +594,43 @@ Warning: card / ignored
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.943692D-02 0.1D-03 0.192573D-01 0.1D-08 0.702287D-01 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.004838
TOTAL ENERGY = -16.9316908642 A.U.
KINETIC ENERGY = 12.5824893469 A.U.
ELECTROSTATIC ENERGY = -18.0611585471 A.U.
TOTAL ENERGY = -16.9316910206 A.U.
KINETIC ENERGY = 12.5824894233 A.U.
ELECTROSTATIC ENERGY = -18.0611585663 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.1114068753 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7730319484 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1146467370 A.U.
PSEUDOPOTENTIAL ENERGY = -9.1114068256 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7730317049 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1146467570 A.U.
HARTREE ENERGY = 0.7473205620 A.U.
HARTREE EHTE = 13.3613043884 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 22038.9562562127 A.U.
Atomic Positions (AU)
STEP: 40 0.004838
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 40 0.004838
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 40 0.004838
Forces acting on atoms (au):
O -0.839067E-01 0.395492E-01 -0.414246E-01
H -0.695829E-03 -0.635835E-01 -0.338398E-01
H -0.695833E-03 -0.635835E-01 -0.338398E-01
H 0.347860E-01 0.702287E-01 -0.144931E-01
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 40 0.004838
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 40 0.004838
1.38323733 -1.17149407 -0.91571383
-1.17149407 -2.27999133 -0.39441610
-0.91571383 -0.39441610 -5.83608240
Total stress (GPa)
1.38323661 -1.17149408 -0.91571383
-1.17149408 -2.27999193 -0.39441611
-0.91571383 -0.39441611 -5.83608306
System Density [g/cm^3] : 0.1167
@ -723,7 +648,7 @@ Warning: card / ignored
nfi ekinc temph tempp etot enthal econs ettt
40 0.00944 0.0 0.0 -16.93169 -16.93169 -16.93169 -16.92225
41 0.00870 0.0 0.0 -16.94943 -16.94943 -16.94943 -16.94074
42 0.00803 0.0 0.0 -16.96580 -16.96580 -16.96580 -16.95777
42 0.00803 0.0 0.0 -16.96580 -16.96580 -16.96580 -16.95778
43 0.00741 0.0 0.0 -16.98091 -16.98091 -16.98091 -16.97350
44 0.00685 0.0 0.0 -16.99487 -16.99487 -16.99487 -16.98802
45 0.00634 0.0 0.0 -17.00779 -17.00779 -17.00779 -17.00145
@ -732,7 +657,9 @@ Warning: card / ignored
48 0.00504 0.0 0.0 -17.04106 -17.04106 -17.04106 -17.03603
49 0.00467 0.0 0.0 -17.05058 -17.05058 -17.05058 -17.04590
* Step 50
* Physical Quantities at step: 50
Simulated time t = 0.60472500D-02 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
@ -740,61 +667,43 @@ Warning: card / ignored
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.433590D-02 0.1D-03 0.882614D-02 0.1D-08 0.442921D-01 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.006047
TOTAL ENERGY = -17.0594026822 A.U.
KINETIC ENERGY = 12.7353891102 A.U.
ELECTROSTATIC ENERGY = -18.1212664903 A.U.
TOTAL ENERGY = -17.0594028374 A.U.
KINETIC ENERGY = 12.7353891678 A.U.
ELECTROSTATIC ENERGY = -18.1212665080 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.2569314784 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7364205863 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1530144100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.2569314269 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7364203591 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1530144293 A.U.
HARTREE ENERGY = 0.6872126187 A.U.
HARTREE EHTE = 13.6268277432 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 22501.6438478410 A.U.
Atomic Positions (AU)
STEP: 50 0.006047
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 50 0.006047
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 50 0.006047
O -0.468595E-01 0.168854E-01 -0.284701E-01
Forces acting on atoms (au):
O -0.468594E-01 0.168854E-01 -0.284701E-01
H -0.244220E-01 -0.385631E-01 -0.287489E-01
H 0.190621E-01 0.442921E-01 -0.175479E-02
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 50 0.006047
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 50 0.006047
-0.10331983 -0.62142901 -0.65633337
-0.62142901 -2.69635940 -0.42064870
-0.65633337 -0.42064870 -4.79639177
Total stress (GPa)
-0.10332048 -0.62142899 -0.65633339
-0.62142899 -2.69635995 -0.42064871
-0.65633339 -0.42064871 -4.79639242
System Density [g/cm^3] : 0.1167
@ -811,24 +720,23 @@ Warning: card / ignored
nfi ekinc temph tempp etot enthal econs ettt
50 0.00434 0.0 0.0 -17.05940 -17.05940 -17.05940 -17.05507
Opening file restart.xml
RESTART FILE WRITTEN COMPLETED IN 0.100 SEC.
RESTART FILE WRITTEN COMPLETED IN 5.218 SEC.
Execution time statistics (SEC)
Mean time for MD step .. 1.816
Mean time for MD step .. 1.725
Wave functions FFT execution time statistics
total number of ffts .. 306
average time per fft .. 0.05634
total fft time ..... 17.23953
average time per fft .. 0.05291
total fft time ..... 16.19111
Charge density and potential FFT execution statistics
total number of ffts .. 459
average time per fft .. 0.10881
total fft time ..... 49.94417
average time per fft .. 0.09357
total fft time ..... 42.94983
PC3FFT TIMINGS
@ -850,14 +758,14 @@ Warning: card / ignored
mp_buffers: high_watermark (bytes): 0
mp: high_watermark (bytes): 24
mp: high_watermark (bytes): 12
FPMD : 1m48.04s CPU time
FPMD : 1m30.88s CPU time
This run was terminated on: 3:37:27 2Aug2005
This run was terminated on: 14:13:52 6Sep2005
=------------------------------------------------------------------------------=
ELAPSED SECONDS: 108.0
ELAPSED SECONDS: 92.0
JOB DONE.
=------------------------------------------------------------------------------=

456
examples/example19/reference/h2o-mol2.out
View File

@ -3,13 +3,13 @@
FPMD: variable-cell Car-Parrinello molecular dynamics
using norm-conserving pseudopotentials
Version: 2.1cvs - Sun Jul 31 02:34:00 CEST 2005
Version: 2.1cvs - Tue Sep 6 13:11:13 CEST 2005
Authors: Carlo Cavazzoni, Guido Chiarotti, Sandro Scandolo,
Paolo Focher, Gerardo Ballabio
=------------------------------------------------------------------------------=
This run was started on: 3:37:27 2Aug2005
This run was started on: 14:13:52 6Sep2005
Serial Build
Warning: card &CELL ignored
@ -109,7 +109,7 @@ Warning: card / ignored
---------------
Ecutwfc = 80.0 Ryd., Ecutrho = 320.0 Ryd., Ecuts = 320.0 Ryd.
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.064000 5001
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15
Electron dynamics with steepest descent
@ -185,8 +185,8 @@ Warning: card / ignored
0 3673 917 3673 167037 20815 167037
Real Mesh Report
----------------
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
@ -195,8 +195,8 @@ Warning: card / ignored
Number of x-y planes for each processors:
nr3l = 72
Smooth Real Mesh Report
-----------------------
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
@ -205,38 +205,56 @@ Warning: card / ignored
Number of x-y planes for each processors:
nr3sl = 72
Small Box Real Mesh Report
--------------------------
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
10 10 10 10 10 10 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 10 10 10
Local number of cell to store the grid ( nnrx ) = 1000
Reciprocal Space Mesh
---------------------
Large Mesh Number of G Small Mesh Number of G
PE Global Local Max Local Global Local Max Local
1 83519 83519 83519 10408 10408 10408
unit vectors of box grid cell
in real space: in reciprocal space:
1.6667 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.6667 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 1.6667 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 83519 83519 83519
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 83519 83519 83519
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 10408 10408 10408
Small box Mesh Number of G
PE Global Local Max Local
1 231 231 231
Simulation dimensions initialization completed
Small box Mesh
ngb = 231 not distributed to processors
Estimated Sizes of the problem
------------------------------
dimension of the problem (byte/pe) : 52865976
System geometry initialization
------------------------------
Scaled atomic positions from standard input
Species 1 atoms = 1
O 0.000825 0.000825 0.000000
Species 2 atoms = 2
H 0.152708 -0.018692 -0.000008
H -0.018692 0.152708 0.000017
Position components with 0 are kept fixed
ia x y z
1 0 0 0
2 1 1 1
3 1 1 1
ibrav = 14 cell parameters
12.00000 0.00000 0.00000
@ -244,21 +262,22 @@ Warning: card / ignored
0.00000 0.00000 12.00000
Scaled atomic positions from standard input
Species 1 atoms = 1
O 0.000825 0.000825 0.000000
Species 2 atoms = 2
H 0.152708 -0.018692 -0.000008
H -0.018692 0.152708 0.000017
The following position components are kept fixed
ia x y z
1 0 0 0
2 1 1 1
3 1 1 1
formf (sec) : 14.902
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
3.2390
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
@ -271,8 +290,11 @@ Warning: card / ignored
ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell
ETTT [A.U.] - Constant of motion for the CP lagrangian
DISK READ COMPLETED IN 0.037 SEC.
DISK READ COMPLETED IN 0.046 SEC.
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
MD PARAMETERS READ FROM RESTART FILE
------------------------------------
@ -280,32 +302,17 @@ Warning: card / ignored
Ions positions From RESTART file
formf: eself= 18.94976
formf: vps(g=0)= -0.0066199 rhops(g=0)= -0.0034722
formf: sum_g vps(g)= -6.2805495 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
formf: sum_g vps(g)= -2.5239213 sum_g rhops(g)= -0.1756674
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
ESR (real part of Ewald sum) = 0.14127921D+00
Simulated Time (ps): 0.006168
TOTAL ENERGY = -17.0714913322 A.U.
KINETIC ENERGY = 12.7541255336 A.U.
ELECTROSTATIC ENERGY = -18.1274440006 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.2741306417 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7328916573 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1569338808 A.U.
HARTREE ENERGY = 0.6810351085 A.U.
HARTREE EHTE = 13.6530832072 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 22564.4649855673 A.U.
nfi ekinc temph tempp etot enthal econs ettt
51 0.00215 0.0 0.0 -17.07149 -17.07149 -17.07149 -17.06934
52 0.00360 0.0 0.0 -17.07882 -17.07882 -17.07882 -17.07522
53 0.00335 0.0 0.0 -17.08564 -17.08564 -17.08564 -17.08229
@ -316,7 +323,9 @@ Warning: card / ignored
58 0.00234 0.0 0.0 -17.11322 -17.11322 -17.11322 -17.11088
59 0.00218 0.0 0.0 -17.11765 -17.11765 -17.11765 -17.11547
* Step 60
* Physical Quantities at step: 60
Simulated time t = 0.72567000D-02 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
@ -324,61 +333,43 @@ Warning: card / ignored
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.202817D-02 0.1D-03 0.412615D-02 0.1D-08 0.303745D-01 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.007257
TOTAL ENERGY = -17.1217742604 A.U.
KINETIC ENERGY = 12.8442274092 A.U.
ELECTROSTATIC ENERGY = -18.1548332081 A.U.
TOTAL ENERGY = -17.1217744157 A.U.
KINETIC ENERGY = 12.8442274524 A.U.
ELECTROSTATIC ENERGY = -18.1548332250 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.3538479083 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7172195684 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1745401216 A.U.
PSEUDOPOTENTIAL ENERGY = -9.3538478544 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7172193516 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1745401403 A.U.
HARTREE ENERGY = 0.6536459009 A.U.
HARTREE EHTE = 13.7675447943 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 22875.2302740960 A.U.
Atomic Positions (AU)
STEP: 60 0.007257
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 60 0.007257
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 60 0.007257
Forces acting on atoms (au):
O -0.174213E-01 0.305987E-02 -0.210095E-01
H -0.303745E-01 -0.232663E-01 -0.213847E-01
H 0.108900E-01 0.286438E-01 0.288007E-02
H 0.108900E-01 0.286438E-01 0.288006E-02
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 60 0.007257
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 60 0.007257
-0.99045090 -0.27133854 -0.42100173
-0.27133854 -2.58350642 -0.35669202
-0.42100173 -0.35669202 -3.90859749
Total stress (GPa)
-0.99045152 -0.27133849 -0.42100175
-0.27133849 -2.58350697 -0.35669203
-0.42100175 -0.35669203 -3.90859817
System Density [g/cm^3] : 0.1167
@ -397,7 +388,7 @@ Warning: card / ignored
60 0.00203 0.0 0.0 -17.12177 -17.12177 -17.12177 -17.11975
61 0.00189 0.0 0.0 -17.12562 -17.12562 -17.12562 -17.12373
62 0.00176 0.0 0.0 -17.12921 -17.12921 -17.12921 -17.12744
63 0.00164 0.0 0.0 -17.13255 -17.13255 -17.13255 -17.13090
63 0.00164 0.0 0.0 -17.13255 -17.13255 -17.13255 -17.13091
64 0.00153 0.0 0.0 -17.13567 -17.13567 -17.13567 -17.13413
65 0.00143 0.0 0.0 -17.13858 -17.13858 -17.13858 -17.13715
66 0.00134 0.0 0.0 -17.14130 -17.14130 -17.14130 -17.13996
@ -405,7 +396,9 @@ Warning: card / ignored
68 0.00117 0.0 0.0 -17.14620 -17.14620 -17.14620 -17.14504
69 0.00109 0.0 0.0 -17.14841 -17.14841 -17.14841 -17.14732
* Step 70
* Physical Quantities at step: 70
Simulated time t = 0.84661500D-02 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
@ -413,61 +406,43 @@ Warning: card / ignored
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.101690D-02 0.1D-03 0.206708D-02 0.1D-08 0.282619D-01 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.008466
TOTAL ENERGY = -17.1504798353 A.U.
KINETIC ENERGY = 12.9071740409 A.U.
ELECTROSTATIC ENERGY = -18.1723503093 A.U.
TOTAL ENERGY = -17.1504799907 A.U.
KINETIC ENERGY = 12.9071740753 A.U.
ELECTROSTATIC ENERGY = -18.1723503257 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4087349314 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7093339003 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1859025357 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4087348755 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7093336891 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1859025540 A.U.
HARTREE ENERGY = 0.6361287997 A.U.
HARTREE EHTE = 13.8373948268 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23101.1035086029 A.U.
Atomic Positions (AU)
STEP: 70 0.008466
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 70 0.008466
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 70 0.008466
O -0.832115E-03 -0.261050E-02 -0.157233E-01
Forces acting on atoms (au):
O -0.832108E-03 -0.261050E-02 -0.157233E-01
H -0.282619E-01 -0.147179E-01 -0.155643E-01
H 0.682645E-02 0.193090E-01 0.408931E-02
H 0.682646E-02 0.193090E-01 0.408931E-02
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 70 0.008466
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 70 0.008466
-1.44440448 -0.09523052 -0.25719359
-0.09523052 -2.40357208 -0.27878333
-0.25719359 -0.27878333 -3.31439672
Total stress (GPa)
-1.44440508 -0.09523047 -0.25719361
-0.09523047 -2.40357263 -0.27878334
-0.25719361 -0.27878334 -3.31439742
System Density [g/cm^3] : 0.1167
@ -494,69 +469,53 @@ Warning: card / ignored
78 0.00060 0.0 0.0 -17.16284 -17.16284 -17.16284 -17.16225
79 0.00056 0.0 0.0 -17.16398 -17.16398 -17.16398 -17.16342
* Step 80
* Physical Quantities at step: 80
Simulated time t = 0.96756000D-02 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.521738D-03 0.1D-03 0.105992D-02 0.1D-08 0.236472D-01 0.1D+11
MAIN: 0.521738D-03 0.1D-03 0.105993D-02 0.1D-08 0.236472D-01 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.009676
TOTAL ENERGY = -17.1650356038 A.U.
KINETIC ENERGY = 12.9435969871 A.U.
ELECTROSTATIC ENERGY = -18.1821947714 A.U.
TOTAL ENERGY = -17.1650357605 A.U.
KINETIC ENERGY = 12.9435970166 A.U.
ELECTROSTATIC ENERGY = -18.1821947875 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4407134447 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7067254254 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1924498002 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4407133874 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7067252171 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1924498193 A.U.
HARTREE ENERGY = 0.6262843376 A.U.
HARTREE EHTE = 13.8751584058 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23233.2307718485 A.U.
Atomic Positions (AU)
STEP: 80 0.009676
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 80 0.009676
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 80 0.009676
O 0.705098E-02 -0.440566E-02 -0.117203E-01
Forces acting on atoms (au):
O 0.705099E-02 -0.440567E-02 -0.117203E-01
H -0.236472E-01 -0.948578E-02 -0.112770E-01
H 0.451839E-02 0.131564E-01 0.408377E-02
H 0.451840E-02 0.131564E-01 0.408377E-02
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 80 0.009676
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 80 0.009676
-1.68795016 -0.01174553 -0.14844790
-0.01174553 -2.25782724 -0.20837304
-0.14844790 -0.20837304 -2.91559174
Total stress (GPa)
-1.68795075 -0.01174547 -0.14844792
-0.01174547 -2.25782779 -0.20837305
-0.14844792 -0.20837305 -2.91559247
System Density [g/cm^3] : 0.1167
@ -583,7 +542,9 @@ Warning: card / ignored
88 0.00031 0.0 0.0 -17.17142 -17.17142 -17.17142 -17.17111
89 0.00029 0.0 0.0 -17.17201 -17.17201 -17.17201 -17.17172
* Step 90
* Physical Quantities at step: 90
Simulated time t = 0.10885050D-01 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
@ -591,61 +552,43 @@ Warning: card / ignored
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.272384D-03 0.1D-03 0.553092D-03 0.1D-08 0.187539D-01 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.010885
TOTAL ENERGY = -17.1725671089 A.U.
KINETIC ENERGY = 12.9637547490 A.U.
ELECTROSTATIC ENERGY = -18.1877432869 A.U.
TOTAL ENERGY = -17.1725672647 A.U.
KINETIC ENERGY = 12.9637547756 A.U.
ELECTROSTATIC ENERGY = -18.1877433029 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4589126809 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7066147948 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1962806849 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4589126227 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7066145880 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1962807027 A.U.
HARTREE ENERGY = 0.6207358221 A.U.
HARTREE EHTE = 13.8957782255 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23305.7022951889 A.U.
Atomic Positions (AU)
STEP: 90 0.010885
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 90 0.010885
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 90 0.010885
O 0.978826E-02 -0.436367E-02 -0.858168E-02
Forces acting on atoms (au):
O 0.978826E-02 -0.436368E-02 -0.858168E-02
H -0.187539E-01 -0.618600E-02 -0.822565E-02
H 0.313802E-02 0.901927E-02 0.362775E-02
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 90 0.010885
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 90 0.010885
-1.81843663 0.02130014 -0.08058585
0.02130014 -2.15760756 -0.15203663
-0.08058585 -0.15203663 -2.65423935
Total stress (GPa)
-1.81843720 0.02130020 -0.08058586
0.02130020 -2.15760811 -0.15203664
-0.08058586 -0.15203664 -2.65424009
System Density [g/cm^3] : 0.1167
@ -668,11 +611,13 @@ Warning: card / ignored
94 0.00021 0.0 0.0 -17.17446 -17.17446 -17.17446 -17.17425
95 0.00020 0.0 0.0 -17.17486 -17.17486 -17.17486 -17.17466
96 0.00019 0.0 0.0 -17.17524 -17.17524 -17.17524 -17.17505
97 0.00017 0.0 0.0 -17.17559 -17.17559 -17.17559 -17.17541
97 0.00017 0.0 0.0 -17.17559 -17.17559 -17.17559 -17.17542
98 0.00016 0.0 0.0 -17.17592 -17.17592 -17.17592 -17.17576
99 0.00015 0.0 0.0 -17.17623 -17.17623 -17.17623 -17.17608
* Step 100
* Physical Quantities at step: 100
Simulated time t = 0.12094500D-01 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
@ -680,61 +625,43 @@ Warning: card / ignored
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.144123D-03 0.1D-03 0.292601D-03 0.1D-08 0.144343D-01 0.1D+11
MAIN: convergence NOT achieved for system relaxation
Simulated Time (ps): 0.012095
TOTAL ENERGY = -17.1765254466 A.U.
KINETIC ENERGY = 12.9744638774 A.U.
ELECTROSTATIC ENERGY = -18.1908798267 A.U.
TOTAL ENERGY = -17.1765256025 A.U.
KINETIC ENERGY = 12.9744639027 A.U.
ELECTROSTATIC ENERGY = -18.1908798426 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4691070839 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7075447302 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1985471435 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4691070253 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7075445241 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1985471613 A.U.
HARTREE ENERGY = 0.6175992824 A.U.
HARTREE EHTE = 13.9070701220 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23343.1908322955 A.U.
Atomic Positions (AU)
STEP: 100 0.012095
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
Atomic Velocities (AU)
STEP: 100 0.012095
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Atomic Forces (AU)
STEP: 100 0.012095
O 0.987685E-02 -0.363120E-02 -0.617047E-02
Forces acting on atoms (au):
O 0.987685E-02 -0.363121E-02 -0.617047E-02
H -0.144343E-01 -0.404506E-02 -0.606159E-02
H 0.227999E-02 0.620641E-02 0.304618E-02
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 100 0.012095
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 100 0.012095
-1.88883246 0.02919647 -0.03997975
0.02919647 -2.09279095 -0.10955269
-0.03997975 -0.10955269 -2.48398062
Total stress (GPa)
-1.88883302 0.02919653 -0.03997977
0.02919653 -2.09279149 -0.10955269
-0.03997977 -0.10955269 -2.48398137
System Density [g/cm^3] : 0.1167
@ -751,24 +678,23 @@ Warning: card / ignored
nfi ekinc temph tempp etot enthal econs ettt
100 0.00014 0.0 0.0 -17.17653 -17.17653 -17.17653 -17.17638
Opening file restart.xml
RESTART FILE WRITTEN COMPLETED IN 0.099 SEC.
RESTART FILE WRITTEN COMPLETED IN 5.256 SEC.
Execution time statistics (SEC)
Mean time for MD step .. 1.760
Mean time for MD step .. 1.716
Wave functions FFT execution time statistics
total number of ffts .. 306
average time per fft .. 0.05525
total fft time ..... 16.90725
average time per fft .. 0.05317
total fft time ..... 16.27070
Charge density and potential FFT execution statistics
total number of ffts .. 459
average time per fft .. 0.11008
total fft time ..... 50.52855
average time per fft .. 0.09699
total fft time ..... 44.52007
PC3FFT TIMINGS
@ -790,14 +716,14 @@ Warning: card / ignored
mp_buffers: high_watermark (bytes): 0
mp: high_watermark (bytes): 24
mp: high_watermark (bytes): 12
FPMD : 1m58.81s CPU time
FPMD : 1m29.45s CPU time
This run was terminated on: 3:39:27 2Aug2005
This run was terminated on: 14:15:22 6Sep2005
=------------------------------------------------------------------------------=
ELAPSED SECONDS: 120.0
ELAPSED SECONDS: 90.0
JOB DONE.
=------------------------------------------------------------------------------=

480
examples/example19/reference/h2o-mol3.out
View File

@ -3,13 +3,13 @@
FPMD: variable-cell Car-Parrinello molecular dynamics
using norm-conserving pseudopotentials
Version: 2.1cvs - Sun Jul 31 02:34:00 CEST 2005
Version: 2.1cvs - Tue Sep 6 13:11:13 CEST 2005
Authors: Carlo Cavazzoni, Guido Chiarotti, Sandro Scandolo,
Paolo Focher, Gerardo Ballabio
=------------------------------------------------------------------------------=
This run was started on: 3:39:27 2Aug2005
This run was started on: 14:15:22 6Sep2005
Serial Build
Warning: card &CELL ignored
@ -109,7 +109,7 @@ Warning: card / ignored
---------------
Ecutwfc = 80.0 Ryd., Ecutrho = 320.0 Ryd., Ecuts = 320.0 Ryd.
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.064000 5001
NOTA BENE: refg, mmx = 0.050000 7680
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.50E-07, max = 15
Electron dynamics with newton equations
@ -194,8 +194,8 @@ Warning: card / ignored
0 3673 917 3673 167037 20815 167037
Real Mesh Report
----------------
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
@ -204,8 +204,8 @@ Warning: card / ignored
Number of x-y planes for each processors:
nr3l = 72
Smooth Real Mesh Report
-----------------------
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
@ -214,38 +214,56 @@ Warning: card / ignored
Number of x-y planes for each processors:
nr3sl = 72
Small Box Real Mesh Report
--------------------------
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
10 10 10 10 10 10 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 10 10 10
Local number of cell to store the grid ( nnrx ) = 1000
Reciprocal Space Mesh
---------------------
Large Mesh Number of G Small Mesh Number of G
PE Global Local Max Local Global Local Max Local
1 83519 83519 83519 10408 10408 10408
unit vectors of box grid cell
in real space: in reciprocal space:
1.6667 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.6667 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 1.6667 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 83519 83519 83519
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 83519 83519 83519
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 10408 10408 10408
Small box Mesh Number of G
PE Global Local Max Local
1 231 231 231
Simulation dimensions initialization completed
Small box Mesh
ngb = 231 not distributed to processors
Estimated Sizes of the problem
------------------------------
dimension of the problem (byte/pe) : 52865976
System geometry initialization
------------------------------
Scaled atomic positions from standard input
Species 1 atoms = 1
O 0.000825 0.000825 0.000000
Species 2 atoms = 2
H 0.152708 -0.018692 -0.000008
H -0.018692 0.152708 0.000017
Position components with 0 are kept fixed
ia x y z
1 0 0 0
2 1 1 1
3 1 1 1
ibrav = 14 cell parameters
12.00000 0.00000 0.00000
@ -253,21 +271,22 @@ Warning: card / ignored
0.00000 0.00000 12.00000
Scaled atomic positions from standard input
Species 1 atoms = 1
O 0.000825 0.000825 0.000000
Species 2 atoms = 2
H 0.152708 -0.018692 -0.000008
H -0.018692 0.152708 0.000017
The following position components are kept fixed
ia x y z
1 0 0 0
2 1 1 1
3 1 1 1
formf (sec) : 14.882
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
3.2390
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
@ -280,8 +299,11 @@ Warning: card / ignored
ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell
ETTT [A.U.] - Constant of motion for the CP lagrangian
DISK READ COMPLETED IN 0.037 SEC.
DISK READ COMPLETED IN 0.047 SEC.
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
MD PARAMETERS READ FROM RESTART FILE
------------------------------------
@ -291,32 +313,17 @@ Warning: card / ignored
Electronic Velocities set to ZERO
formf: eself= 18.94976
formf: vps(g=0)= -0.0066199 rhops(g=0)= -0.0034722
formf: sum_g vps(g)= -6.2805495 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
formf: sum_g vps(g)= -2.5239213 sum_g rhops(g)= -0.1756674
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
ESR (real part of Ewald sum) = 0.14127921D+00
Simulated Time (ps): 0.012215
TOTAL ENERGY = -17.1769315858 A.U.
KINETIC ENERGY = 12.9755460811 A.U.
ELECTROSTATIC ENERGY = -18.1912124718 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1412792100 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4701761425 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7077049093 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1987939619 A.U.
HARTREE ENERGY = 0.6172666372 A.U.
HARTREE EHTE = 13.9082380928 A.U.
HARTREE EHTI = 18.2516272955 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23346.9253943266 A.U.
nfi ekinc temph tempp etot enthal econs ettt
101 0.00013 0.0 0.1 -17.17693 -17.17693 -17.17693 -17.17680
102 0.00050 0.0 0.4 -17.17731 -17.17731 -17.17731 -17.17680
103 0.00107 0.0 1.1 -17.17789 -17.17789 -17.17788 -17.17681
@ -327,65 +334,49 @@ Warning: card / ignored
108 0.00407 0.0 3.8 -17.18094 -17.18094 -17.18090 -17.17683
109 0.00418 0.0 3.5 -17.18104 -17.18104 -17.18101 -17.17683
* Step 110
* Physical Quantities at step: 110
Simulated time t = 0.13303950D-01 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
Simulated Time (ps): 0.013304
TOTAL ENERGY = -17.1808842365 A.U.
KINETIC ENERGY = 13.0020786875 A.U.
ELECTROSTATIC ENERGY = -18.1966116419 A.U.
TOTAL ENERGY = -17.1808843925 A.U.
KINETIC ENERGY = 13.0020787090 A.U.
ELECTROSTATIC ENERGY = -18.1966116585 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1421908870 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4961529957 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7141197454 A.U.
EXCHANGE-CORRELATION ENERGY = -4.2043180318 A.U.
ESR = 0.1421908863 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4961529338 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7141195400 A.U.
EXCHANGE-CORRELATION ENERGY = -4.2043180492 A.U.
HARTREE ENERGY = 0.6109557902 A.U.
HARTREE EHTE = 13.9290222041 A.U.
HARTREE EHTI = 18.2567367673 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23435.8145182875 A.U.
Atomic Positions (AU)
STEP: 110 0.013304
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.182686E+01 -0.225818E+00 -0.265067E-02
H -0.223327E+00 0.183474E+01 0.158871E-02
Atomic Velocities (AU)
STEP: 110 0.013304
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H -0.136575E-03 -0.385768E-04 -0.745836E-04
H 0.292188E-04 0.500645E-04 0.429664E-04
Atomic Forces (AU)
STEP: 110 0.013304
O -0.284193E-03 0.304678E-02 0.319471E-02
H -0.136575E-03 -0.385767E-04 -0.745836E-04
H 0.292189E-04 0.500646E-04 0.429664E-04
Forces acting on atoms (au):
O -0.284201E-03 0.304677E-02 0.319471E-02
H 0.725559E-02 0.135109E-02 0.922281E-03
H -0.223096E-03 -0.320271E-02 -0.349625E-03
H -0.223093E-03 -0.320271E-02 -0.349625E-03
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 110 0.013304
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 110 0.013304
-1.86282590 -0.02196168 0.04306615
-0.02196168 -1.91706596 0.04032246
0.04306615 0.04032246 -1.98511644
Total stress (GPa)
-1.86282645 -0.02196161 0.04306615
-0.02196161 -1.91706652 0.04032246
0.04306615 0.04032246 -1.98511719
System Density [g/cm^3] : 0.1167
@ -409,68 +400,52 @@ Warning: card / ignored
115 0.00110 0.0 0.4 -17.17791 -17.17791 -17.17790 -17.17680
116 0.00060 0.0 0.7 -17.17741 -17.17741 -17.17740 -17.17680
117 0.00030 0.0 1.3 -17.17711 -17.17711 -17.17710 -17.17680
118 0.00022 0.0 2.4 -17.17704 -17.17704 -17.17702 -17.17679
118 0.00022 0.0 2.4 -17.17704 -17.17704 -17.17702 -17.17680
119 0.00037 0.0 3.7 -17.17721 -17.17721 -17.17717 -17.17680
* Step 120
* Physical Quantities at step: 120
Simulated time t = 0.14513400D-01 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
Simulated Time (ps): 0.014513
TOTAL ENERGY = -17.1775786450 A.U.
KINETIC ENERGY = 12.9735622837 A.U.
ELECTROSTATIC ENERGY = -18.1939624537 A.U.
TOTAL ENERGY = -17.1775788010 A.U.
KINETIC ENERGY = 12.9735622990 A.U.
ELECTROSTATIC ENERGY = -18.1939624722 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1419382391 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4786805188 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7245527807 A.U.
EXCHANGE-CORRELATION ENERGY = -4.2030507370 A.U.
ESR = 0.1419382360 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4786804498 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7245525744 A.U.
EXCHANGE-CORRELATION ENERGY = -4.2030507525 A.U.
HARTREE ENERGY = 0.6138576263 A.U.
HARTREE EHTE = 13.9168966603 A.U.
HARTREE EHTI = 18.2553716902 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23309.9105046073 A.U.
Atomic Positions (AU)
STEP: 120 0.014513
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.182846E+01 -0.226308E+00 -0.491428E-02
H -0.222211E+00 0.183412E+01 0.266115E-02
Atomic Velocities (AU)
STEP: 120 0.014513
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.228160E-03 0.252398E-04 -0.457949E-05
H 0.160379E-04 -0.786385E-04 -0.133427E-04
Atomic Forces (AU)
STEP: 120 0.014513
H 0.228160E-03 0.252400E-04 -0.457949E-05
H 0.160381E-04 -0.786384E-04 -0.133427E-04
Forces acting on atoms (au):
O -0.221356E-01 0.512964E-02 0.414539E-02
H 0.133013E-01 0.284893E-02 0.359986E-02
H -0.149543E-03 -0.418378E-02 -0.315102E-02
H -0.149540E-03 -0.418378E-02 -0.315102E-02
Center of mass displacement (a.u.): 0.000000
Cell Variables (AU)
STEP: 120 0.014513
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 120 0.014513
-1.89510503 -0.17526951 -0.04308166
-0.17526951 -1.93632941 0.06670668
-0.04308166 0.06670668 -1.95987473
Total stress (GPa)
-1.89510561 -0.17526946 -0.04308165
-0.17526946 -1.93633001 0.06670668
-0.04308165 0.06670668 -1.95987549
System Density [g/cm^3] : 0.1167
@ -497,65 +472,49 @@ Warning: card / ignored
128 0.00361 0.0 12.3 -17.18055 -17.18055 -17.18043 -17.17682
129 0.00329 0.0 10.8 -17.18022 -17.18022 -17.18011 -17.17682
* Step 130
* Physical Quantities at step: 130
Simulated time t = 0.15722850D-01 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
Simulated Time (ps): 0.015723
TOTAL ENERGY = -17.1797422186 A.U.
KINETIC ENERGY = 12.9753885144 A.U.
ELECTROSTATIC ENERGY = -18.1956884729 A.U.
TOTAL ENERGY = -17.1797423745 A.U.
KINETIC ENERGY = 12.9753885141 A.U.
ELECTROSTATIC ENERGY = -18.1956884931 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1391865375 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4745475684 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7136204150 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1985151066 A.U.
ESR = 0.1391865315 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4745474885 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7136202121 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1985151192 A.U.
HARTREE ENERGY = 0.6148833086 A.U.
HARTREE EHTE = 13.9031886733 A.U.
HARTREE EHTI = 18.2395690818 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23369.6595408504 A.U.
Atomic Positions (AU)
STEP: 130 0.015723
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.184437E+01 -0.223517E+00 -0.296927E-02
H -0.221085E+00 0.182917E+01 0.209764E-03
Atomic Velocities (AU)
STEP: 130 0.015723
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.282804E-03 0.669163E-04 0.611333E-04
H 0.367828E-04 -0.689122E-04 -0.665963E-04
Atomic Forces (AU)
STEP: 130 0.015723
H 0.282804E-03 0.669165E-04 0.611333E-04
H 0.367831E-04 -0.689121E-04 -0.665963E-04
Forces acting on atoms (au):
O 0.196392E-01 -0.601667E-02 -0.455574E-02
H -0.124499E-01 -0.109944E-02 -0.806656E-03
H -0.124499E-01 -0.109943E-02 -0.806656E-03
H 0.135132E-02 0.604436E-02 0.579670E-03
Center of mass displacement (a.u.): 0.000001
Cell Variables (AU)
STEP: 130 0.015723
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 130 0.015723
-2.05710590 0.04477500 -0.04914897
0.04477500 -1.92117677 -0.05728730
-0.04914897 -0.05728730 -2.26327572
Total stress (GPa)
-2.05710659 0.04477505 -0.04914898
0.04477505 -1.92117744 -0.05728731
-0.04914898 -0.05728731 -2.26327647
System Density [g/cm^3] : 0.1167
@ -582,65 +541,49 @@ Warning: card / ignored
138 0.00099 0.0 2.0 -17.17782 -17.17782 -17.17780 -17.17681
139 0.00140 0.0 3.2 -17.17825 -17.17825 -17.17822 -17.17682
* Step 140
* Physical Quantities at step: 140
Simulated time t = 0.16932300D-01 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
Simulated Time (ps): 0.016932
TOTAL ENERGY = -17.1787422524 A.U.
KINETIC ENERGY = 12.9862541679 A.U.
ELECTROSTATIC ENERGY = -18.1967439435 A.U.
TOTAL ENERGY = -17.1787424085 A.U.
KINETIC ENERGY = 12.9862541516 A.U.
ELECTROSTATIC ENERGY = -18.1967439646 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1383662948 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4757215528 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7063191978 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1988501218 A.U.
ESR = 0.1383662870 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4757214646 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7063190013 A.U.
EXCHANGE-CORRELATION ENERGY = -4.1988501322 A.U.
HARTREE ENERGY = 0.6146480807 A.U.
HARTREE EHTE = 13.9036082714 A.U.
HARTREE EHTI = 18.2350630577 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23412.3375376926 A.U.
Atomic Positions (AU)
STEP: 140 0.016932
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.184675E+01 -0.221594E+00 -0.183916E-02
H -0.218576E+00 0.183049E+01 -0.166222E-02
Atomic Velocities (AU)
STEP: 140 0.016932
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H -0.186902E-03 0.109377E-04 -0.290860E-04
H 0.567830E-04 0.102403E-03 0.292557E-05
Atomic Forces (AU)
STEP: 140 0.016932
O 0.121593E-01 -0.230849E-02 0.428411E-03
H -0.186901E-03 0.109380E-04 -0.290860E-04
H 0.567833E-04 0.102403E-03 0.292556E-05
Forces acting on atoms (au):
O 0.121593E-01 -0.230849E-02 0.428412E-03
H -0.126002E-01 -0.106228E-02 -0.370573E-02
H 0.549172E-04 0.246617E-02 0.295927E-02
H 0.549185E-04 0.246616E-02 0.295927E-02
Center of mass displacement (a.u.): 0.000001
Cell Variables (AU)
STEP: 140 0.016932
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 140 0.016932
-2.08599283 0.03222822 0.05497286
0.03222822 -1.97571091 -0.02430542
0.05497286 -0.02430542 -2.26363138
Total stress (GPa)
-2.08599355 0.03222827 0.05497285
0.03222827 -1.97571163 -0.02430542
0.05497285 -0.02430542 -2.26363215
System Density [g/cm^3] : 0.1167
@ -667,65 +610,49 @@ Warning: card / ignored
148 0.00267 0.0 6.4 -17.17954 -17.17954 -17.17948 -17.17681
149 0.00224 0.0 5.3 -17.17910 -17.17910 -17.17905 -17.17681
* Step 150
* Physical Quantities at step: 150
Simulated time t = 0.18141750D-01 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
Simulated Time (ps): 0.018142
TOTAL ENERGY = -17.1786612231 A.U.
KINETIC ENERGY = 12.9696877607 A.U.
ELECTROSTATIC ENERGY = -18.1951822764 A.U.
TOTAL ENERGY = -17.1786613792 A.U.
KINETIC ENERGY = 12.9696877518 A.U.
ELECTROSTATIC ENERGY = -18.1951822985 A.U.
ESELF = 18.9497583191 A.U.
ESR = 0.1403775566 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4749185681 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7233454771 A.U.
EXCHANGE-CORRELATION ENERGY = -4.2015936164 A.U.
ESR = 0.1403775485 A.U.
PSEUDOPOTENTIAL ENERGY = -9.4749184810 A.U.
N-L PSEUDOPOTENTIAL ENERGY = 1.7233452762 A.U.
EXCHANGE-CORRELATION ENERGY = -4.2015936277 A.U.
HARTREE ENERGY = 0.6141984861 A.U.
HARTREE EHTE = 13.9085119254 A.U.
HARTREE EHTI = 18.2472473560 A.U.
VAN DER WAALS ENERGY = 0.0000000000 A.U.
EMASS KINETIC ENERGY = 23312.7728430126 A.U.
Atomic Positions (AU)
STEP: 150 0.018142
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183482E+01 -0.220877E+00 -0.519983E-02
H -0.215873E+00 0.183504E+01 -0.215131E-03
Atomic Velocities (AU)
STEP: 150 0.018142
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H -0.173341E-03 0.327541E-04 -0.894383E-04
H 0.467137E-04 0.456431E-04 0.351443E-04
Atomic Forces (AU)
STEP: 150 0.018142
H -0.173341E-03 0.327545E-04 -0.894383E-04
H 0.467140E-04 0.456431E-04 0.351443E-04
Forces acting on atoms (au):
O -0.103427E-01 0.663607E-02 0.485157E-02
H 0.114270E-01 0.215275E-02 -0.191393E-03
H -0.954509E-03 -0.489040E-02 -0.122938E-02
Center of mass displacement (a.u.): 0.000001
Cell Variables (AU)
STEP: 150 0.018142
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
Total Stress (GPa)
STEP: 150 0.018142
-2.04214396 -0.09021067 0.06008614
-0.09021067 -1.92788853 0.04544913
0.06008614 0.04544913 -1.94568892
Total stress (GPa)
-2.04214464 -0.09021070 0.06008615
-0.09021070 -1.92788920 0.04544914
0.06008615 0.04544914 -1.94568968
System Density [g/cm^3] : 0.1167
@ -742,24 +669,23 @@ Warning: card / ignored
nfi ekinc temph tempp etot enthal econs ettt
150 0.00182 0.0 4.1 -17.17866 -17.17866 -17.17862 -17.17680
Opening file restart.xml
RESTART FILE WRITTEN COMPLETED IN 0.099 SEC.
RESTART FILE WRITTEN COMPLETED IN 5.386 SEC.
Execution time statistics (SEC)
Mean time for MD step .. 1.758
Mean time for MD step .. 1.675
Wave functions FFT execution time statistics
total number of ffts .. 306
average time per fft .. 0.05515
total fft time ..... 16.87720
average time per fft .. 0.05237
total fft time ..... 16.02465
Charge density and potential FFT execution statistics
total number of ffts .. 459
average time per fft .. 0.10966
total fft time ..... 50.33372
average time per fft .. 0.09277
total fft time ..... 42.58158
PC3FFT TIMINGS
@ -781,14 +707,14 @@ Warning: card / ignored
mp_buffers: high_watermark (bytes): 0
mp: high_watermark (bytes): 24
mp: high_watermark (bytes): 12
FPMD : 1m59.65s CPU time
FPMD : 1m27.32s CPU time
This run was terminated on: 3:41:28 2Aug2005
This run was terminated on: 14:16:49 6Sep2005
=------------------------------------------------------------------------------=
ELAPSED SECONDS: 121.0
ELAPSED SECONDS: 87.0
JOB DONE.
=------------------------------------------------------------------------------=

805
examples/example20/reference/nh3.out
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