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Program CP v.4.2 starts on 30Aug2010 at 11:57:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Job Title: Silicon vbc
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch/daily_test/espresso/pseudo/Si.pz-vbc.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 200
Print out every 100 MD Steps
Reads from unit = 50
Writes to unit = 50
MD Simulation time step = 12.00
Electronic fictitious mass (emass) = 800.00
emass cut-off = 2.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 31117.79 [AU]
ibrav = 14
alat = 10.60000000
a1 = 10.60000000 0.00000000 0.00000000
a2 = 0.00000000 10.60000000 0.00000000
a3 = 0.00000000 0.00000000 10.60000000
b1 = 0.09433962 0.00000000 0.00000000
b2 = 0.00000000 0.09433962 0.00000000
b3 = 0.00000000 0.00000000 0.09433962
omega = 1191.01600000
Energy Cut-offs
---------------
Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
modified kinetic energy functional, with parameters:
ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
NOTA BENE: refg, mmx = 0.050000 2560
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 = 0.1000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
Electronic states
-----------------
Number of Electron = 32, of States = 16
Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND ZUNGER
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
0.000000 0.000000 0.000000
0.000000 5.300000 5.300000
5.300000 0.000000 5.300000
5.300000 5.300000 0.000000
2.650000 2.650000 2.650000
2.650000 7.950000 7.950000
7.950000 2.650000 7.950000
7.950000 7.950000 2.650000
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iprsta = 2
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 289, nstw = 73, nsts = 289
n.st n.stw n.sts n.g n.gw n.gs
min 577 145 577 10395 1309 10395
max 577 145 577 10395 1309 10395
577 145 577 10395 1309 10395
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nnrx ) = 19683
Number of x-y planes for each processors:
nr3l = 27
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nnrx ) = 19683
Number of x-y planes for each processors:
nr3sl = 27
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
12 12 12 12 12 12 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
Local number of cell to store the grid ( nnrx ) = 1728
unit vectors of box grid cell
in real space: in reciprocal space:
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngmt) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Smooth Mesh
Global(ngst) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Wave function Mesh
Global(ngwt) MinLocal MaxLocal Average
655 655 655 655.00
Small box Mesh
ngb = 448 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.500000E+00 0.500000E+00
Si 0.500000E+00 0.000000E+00 0.500000E+00
Si 0.500000E+00 0.500000E+00 0.000000E+00
Si 0.250000E+00 0.250000E+00 0.250000E+00
Si 0.250000E+00 0.750000E+00 0.750000E+00
Si 0.750000E+00 0.250000E+00 0.750000E+00
Si 0.750000E+00 0.750000E+00 0.250000E+00
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
0.7619 0.0000
0.0000 1.8417
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 16
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00
formf: eself= 63.83076
formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
Delta V(G=0): 0.054021Ry, 1.469977eV
from rhoofr: total integrated electronic density
in g-space = 32.000000 in r-space = 32.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 5.77166 0.0 0.0 21.31689 21.31689 21.31689 27.08856 0.0000 0.0000 0.0000 0.0000
2 15.71504 0.0 0.0 6.53015 6.53015 6.53015 22.24519 0.0000 0.0000 0.0000 0.0000
3 23.41811 0.0 0.0 -10.17447 -10.17447 -10.17447 13.24364 0.0000 0.0000 0.0000 0.0000
4 22.62148 0.0 0.0 -18.78200 -18.78200 -18.78200 3.83948 0.0000 0.0000 0.0000 0.0000
5 15.33739 0.0 0.0 -18.11050 -18.11050 -18.11050 -2.77311 0.0000 0.0000 0.0000 0.0000
6 8.94329 0.0 0.0 -15.75372 -15.75372 -15.75372 -6.81042 0.0000 0.0000 0.0000 0.0000
7 7.35181 0.0 0.0 -17.48970 -17.48970 -17.48970 -10.13789 0.0000 0.0000 0.0000 0.0000
8 8.41569 0.0 0.0 -22.23635 -22.23635 -22.23635 -13.82066 0.0000 0.0000 0.0000 0.0000
9 8.39037 0.0 0.0 -25.84696 -25.84696 -25.84696 -17.45659 0.0000 0.0000 0.0000 0.0000
10 6.30384 0.0 0.0 -26.49239 -26.49239 -26.49239 -20.18855 0.0000 0.0000 0.0000 0.0000
11 3.94415 0.0 0.0 -25.87186 -25.87186 -25.87186 -21.92771 0.0000 0.0000 0.0000 0.0000
12 2.93071 0.0 0.0 -26.18221 -26.18221 -26.18221 -23.25150 0.0000 0.0000 0.0000 0.0000
13 3.00841 0.0 0.0 -27.60389 -27.60389 -27.60389 -24.59548 0.0000 0.0000 0.0000 0.0000
14 3.00104 0.0 0.0 -28.91092 -28.91092 -28.91092 -25.90988 0.0000 0.0000 0.0000 0.0000
15 2.39140 0.0 0.0 -29.33896 -29.33896 -29.33896 -26.94756 0.0000 0.0000 0.0000 0.0000
16 1.60134 0.0 0.0 -29.24994 -29.24994 -29.24994 -27.64860 0.0000 0.0000 0.0000 0.0000
17 1.16632 0.0 0.0 -29.33668 -29.33668 -29.33668 -28.17036 0.0000 0.0000 0.0000 0.0000
18 1.10347 0.0 0.0 -29.76802 -29.76802 -29.76802 -28.66455 0.0000 0.0000 0.0000 0.0000
19 1.07862 0.0 0.0 -30.21847 -30.21847 -30.21847 -29.13985 0.0000 0.0000 0.0000 0.0000
20 0.89075 0.0 0.0 -30.41817 -30.41817 -30.41817 -29.52742 0.0000 0.0000 0.0000 0.0000
21 0.63007 0.0 0.0 -30.43276 -30.43276 -30.43276 -29.80269 0.0000 0.0000 0.0000 0.0000
22 0.46088 0.0 0.0 -30.46912 -30.46912 -30.46912 -30.00825 0.0000 0.0000 0.0000 0.0000
23 0.40882 0.0 0.0 -30.60083 -30.60083 -30.60083 -30.19201 0.0000 0.0000 0.0000 0.0000
24 0.38325 0.0 0.0 -30.74532 -30.74532 -30.74532 -30.36207 0.0000 0.0000 0.0000 0.0000
25 0.31878 0.0 0.0 -30.82022 -30.82022 -30.82022 -30.50144 0.0000 0.0000 0.0000 0.0000
26 0.23451 0.0 0.0 -30.83820 -30.83820 -30.83820 -30.60369 0.0000 0.0000 0.0000 0.0000
27 0.17711 0.0 0.0 -30.85905 -30.85905 -30.85905 -30.68194 0.0000 0.0000 0.0000 0.0000
28 0.15539 0.0 0.0 -30.90664 -30.90664 -30.90664 -30.75125 0.0000 0.0000 0.0000 0.0000
29 0.14257 0.0 0.0 -30.95704 -30.95704 -30.95704 -30.81448 0.0000 0.0000 0.0000 0.0000
30 0.11820 0.0 0.0 -30.98458 -30.98458 -30.98458 -30.86637 0.0000 0.0000 0.0000 0.0000
31 0.08787 0.0 0.0 -30.99273 -30.99273 -30.99273 -30.90486 0.0000 0.0000 0.0000 0.0000
32 0.06667 0.0 0.0 -31.00093 -31.00093 -31.00093 -30.93426 0.0000 0.0000 0.0000 0.0000
33 0.05814 0.0 0.0 -31.01813 -31.01813 -31.01813 -30.95999 0.0000 0.0000 0.0000 0.0000
34 0.05370 0.0 0.0 -31.03732 -31.03732 -31.03732 -30.98363 0.0000 0.0000 0.0000 0.0000
35 0.04573 0.0 0.0 -31.04937 -31.04937 -31.04937 -31.00364 0.0000 0.0000 0.0000 0.0000
36 0.03499 0.0 0.0 -31.05396 -31.05396 -31.05396 -31.01898 0.0000 0.0000 0.0000 0.0000
37 0.02637 0.0 0.0 -31.05701 -31.05701 -31.05701 -31.03064 0.0000 0.0000 0.0000 0.0000
38 0.02197 0.0 0.0 -31.06235 -31.06235 -31.06235 -31.04038 0.0000 0.0000 0.0000 0.0000
39 0.01981 0.0 0.0 -31.06890 -31.06890 -31.06890 -31.04908 0.0000 0.0000 0.0000 0.0000
40 0.01736 0.0 0.0 -31.07399 -31.07399 -31.07399 -31.05663 0.0000 0.0000 0.0000 0.0000
41 0.01415 0.0 0.0 -31.07692 -31.07692 -31.07692 -31.06277 0.0000 0.0000 0.0000 0.0000
42 0.01121 0.0 0.0 -31.07889 -31.07889 -31.07889 -31.06768 0.0000 0.0000 0.0000 0.0000
43 0.00925 0.0 0.0 -31.08099 -31.08099 -31.08099 -31.07175 0.0000 0.0000 0.0000 0.0000
44 0.00798 0.0 0.0 -31.08323 -31.08323 -31.08323 -31.07525 0.0000 0.0000 0.0000 0.0000
45 0.00687 0.0 0.0 -31.08512 -31.08512 -31.08512 -31.07824 0.0000 0.0000 0.0000 0.0000
46 0.00575 0.0 0.0 -31.08649 -31.08649 -31.08649 -31.08074 0.0000 0.0000 0.0000 0.0000
47 0.00477 0.0 0.0 -31.08758 -31.08758 -31.08758 -31.08281 0.0000 0.0000 0.0000 0.0000
48 0.00404 0.0 0.0 -31.08861 -31.08861 -31.08861 -31.08457 0.0000 0.0000 0.0000 0.0000
49 0.00349 0.0 0.0 -31.08957 -31.08957 -31.08957 -31.08608 0.0000 0.0000 0.0000 0.0000
50 0.00300 0.0 0.0 -31.09038 -31.09038 -31.09038 -31.08738 0.0000 0.0000 0.0000 0.0000
51 0.00257 0.0 0.0 -31.09105 -31.09105 -31.09105 -31.08848 0.0000 0.0000 0.0000 0.0000
52 0.00223 0.0 0.0 -31.09166 -31.09166 -31.09166 -31.08943 0.0000 0.0000 0.0000 0.0000
53 0.00197 0.0 0.0 -31.09224 -31.09224 -31.09224 -31.09027 0.0000 0.0000 0.0000 0.0000
54 0.00178 0.0 0.0 -31.09280 -31.09280 -31.09280 -31.09102 0.0000 0.0000 0.0000 0.0000
55 0.00161 0.0 0.0 -31.09331 -31.09331 -31.09331 -31.09170 0.0000 0.0000 0.0000 0.0000
56 0.00148 0.0 0.0 -31.09379 -31.09379 -31.09379 -31.09231 0.0000 0.0000 0.0000 0.0000
57 0.00137 0.0 0.0 -31.09425 -31.09425 -31.09425 -31.09288 0.0000 0.0000 0.0000 0.0000
58 0.00129 0.0 0.0 -31.09470 -31.09470 -31.09470 -31.09341 0.0000 0.0000 0.0000 0.0000
59 0.00123 0.0 0.0 -31.09515 -31.09515 -31.09515 -31.09392 0.0000 0.0000 0.0000 0.0000
60 0.00120 0.0 0.0 -31.09560 -31.09560 -31.09560 -31.09440 0.0000 0.0000 0.0000 0.0000
61 0.00118 0.0 0.0 -31.09605 -31.09605 -31.09605 -31.09487 0.0000 0.0000 0.0000 0.0000
62 0.00117 0.0 0.0 -31.09652 -31.09652 -31.09652 -31.09534 0.0000 0.0000 0.0000 0.0000
63 0.00119 0.0 0.0 -31.09700 -31.09700 -31.09700 -31.09581 0.0000 0.0000 0.0000 0.0000
64 0.00120 0.0 0.0 -31.09750 -31.09750 -31.09750 -31.09629 0.0000 0.0000 0.0000 0.0000
65 0.00123 0.0 0.0 -31.09801 -31.09801 -31.09801 -31.09678 0.0000 0.0000 0.0000 0.0000
66 0.00127 0.0 0.0 -31.09855 -31.09855 -31.09855 -31.09728 0.0000 0.0000 0.0000 0.0000
67 0.00132 0.0 0.0 -31.09911 -31.09911 -31.09911 -31.09779 0.0000 0.0000 0.0000 0.0000
68 0.00138 0.0 0.0 -31.09971 -31.09971 -31.09971 -31.09833 0.0000 0.0000 0.0000 0.0000
69 0.00144 0.0 0.0 -31.10034 -31.10034 -31.10034 -31.09890 0.0000 0.0000 0.0000 0.0000
70 0.00151 0.0 0.0 -31.10100 -31.10100 -31.10100 -31.09949 0.0000 0.0000 0.0000 0.0000
71 0.00159 0.0 0.0 -31.10170 -31.10170 -31.10170 -31.10011 0.0000 0.0000 0.0000 0.0000
72 0.00168 0.0 0.0 -31.10244 -31.10244 -31.10244 -31.10076 0.0000 0.0000 0.0000 0.0000
73 0.00177 0.0 0.0 -31.10322 -31.10322 -31.10322 -31.10145 0.0000 0.0000 0.0000 0.0000
74 0.00187 0.0 0.0 -31.10405 -31.10405 -31.10405 -31.10218 0.0000 0.0000 0.0000 0.0000
75 0.00197 0.0 0.0 -31.10492 -31.10492 -31.10492 -31.10295 0.0000 0.0000 0.0000 0.0000
76 0.00208 0.0 0.0 -31.10584 -31.10584 -31.10584 -31.10376 0.0000 0.0000 0.0000 0.0000
77 0.00220 0.0 0.0 -31.10681 -31.10681 -31.10681 -31.10461 0.0000 0.0000 0.0000 0.0000
78 0.00231 0.0 0.0 -31.10783 -31.10783 -31.10783 -31.10552 0.0000 0.0000 0.0000 0.0000
79 0.00243 0.0 0.0 -31.10890 -31.10890 -31.10890 -31.10646 0.0000 0.0000 0.0000 0.0000
80 0.00255 0.0 0.0 -31.11001 -31.11001 -31.11001 -31.10746 0.0000 0.0000 0.0000 0.0000
81 0.00267 0.0 0.0 -31.11118 -31.11118 -31.11118 -31.10851 0.0000 0.0000 0.0000 0.0000
82 0.00280 0.0 0.0 -31.11240 -31.11240 -31.11240 -31.10960 0.0000 0.0000 0.0000 0.0000
83 0.00292 0.0 0.0 -31.11366 -31.11366 -31.11366 -31.11074 0.0000 0.0000 0.0000 0.0000
84 0.00303 0.0 0.0 -31.11497 -31.11497 -31.11497 -31.11193 0.0000 0.0000 0.0000 0.0000
85 0.00315 0.0 0.0 -31.11632 -31.11632 -31.11632 -31.11317 0.0000 0.0000 0.0000 0.0000
86 0.00325 0.0 0.0 -31.11771 -31.11771 -31.11771 -31.11445 0.0000 0.0000 0.0000 0.0000
87 0.00336 0.0 0.0 -31.11913 -31.11913 -31.11913 -31.11577 0.0000 0.0000 0.0000 0.0000
88 0.00345 0.0 0.0 -31.12058 -31.12058 -31.12058 -31.11714 0.0000 0.0000 0.0000 0.0000
89 0.00353 0.0 0.0 -31.12206 -31.12206 -31.12206 -31.11853 0.0000 0.0000 0.0000 0.0000
90 0.00360 0.0 0.0 -31.12356 -31.12356 -31.12356 -31.11996 0.0000 0.0000 0.0000 0.0000
91 0.00366 0.0 0.0 -31.12507 -31.12507 -31.12507 -31.12141 0.0000 0.0000 0.0000 0.0000
92 0.00371 0.0 0.0 -31.12659 -31.12659 -31.12659 -31.12289 0.0000 0.0000 0.0000 0.0000
93 0.00374 0.0 0.0 -31.12811 -31.12811 -31.12811 -31.12438 0.0000 0.0000 0.0000 0.0000
94 0.00375 0.0 0.0 -31.12962 -31.12962 -31.12962 -31.12587 0.0000 0.0000 0.0000 0.0000
95 0.00375 0.0 0.0 -31.13112 -31.13112 -31.13112 -31.12737 0.0000 0.0000 0.0000 0.0000
96 0.00373 0.0 0.0 -31.13260 -31.13260 -31.13260 -31.12887 0.0000 0.0000 0.0000 0.0000
97 0.00369 0.0 0.0 -31.13404 -31.13404 -31.13404 -31.13035 0.0000 0.0000 0.0000 0.0000
98 0.00363 0.0 0.0 -31.13545 -31.13545 -31.13545 -31.13182 0.0000 0.0000 0.0000 0.0000
99 0.00356 0.0 0.0 -31.13682 -31.13682 -31.13682 -31.13326 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
from rhoofr: total integrated electronic density
in g-space = 32.000000 in r-space = 32.000000
total energy = -31.13815 Hartree a.u.
kinetic energy = 12.21218 Hartree a.u.
electrostatic energy = -38.40651 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.03635 Hartree a.u.
n-l pseudopotential energy = 7.54885 Hartree a.u.
exchange-correlation energy = -9.45632 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.32 -3.54 -3.49 -3.49 -3.49 -3.48 -3.45 1.15 1.17 1.18
1.20 1.21 1.22 3.92 3.92 4.11
Allocated memory (kb) = 10012
CELL_PARAMETERS
10.60000000 0.00000000 0.00000000
0.00000000 10.60000000 0.00000000
0.00000000 0.00000000 10.60000000
System Density [g/cm^3] : 2.1136
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-1.79667333 -0.06305601 -0.01019836
-0.06305601 0.69555660 -0.21891160
-0.01019711 -0.21891031 -3.19457954
ATOMIC_POSITIONS
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.530000E+01 0.530000E+01
Si 0.530000E+01 0.000000E+00 0.530000E+01
Si 0.530000E+01 0.530000E+01 0.000000E+00
Si 0.265000E+01 0.265000E+01 0.265000E+01
Si 0.265000E+01 0.795000E+01 0.795000E+01
Si 0.795000E+01 0.265000E+01 0.795000E+01
Si 0.795000E+01 0.795000E+01 0.265000E+01
ATOMIC_VELOCITIES
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
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):
Si -0.757077E-03 0.165515E-02 -0.113567E-01
Si -0.223958E-03 0.871871E-03 -0.107079E-01
Si -0.224805E-03 -0.529379E-03 0.115667E-01
Si 0.626807E-03 -0.810693E-03 0.987232E-02
Si 0.559055E-02 -0.124273E-01 0.862394E-02
Si -0.515763E-02 -0.125430E-01 -0.653832E-02
Si 0.481258E-02 0.115721E-01 -0.896093E-02
Si -0.463664E-02 0.122124E-01 0.748179E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
100 0.00348 0.0 0.0 -31.13815 -31.13815 -31.13815 -31.13467 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch/daily_test/espresso/tmp//si_50.save
restart file written in 0.029 sec.
101 0.00338 0.0 0.0 -31.13942 -31.13942 -31.13942 -31.13604 0.0000 0.0000 0.0000 0.0000
102 0.00326 0.0 0.0 -31.14063 -31.14063 -31.14063 -31.13737 0.0000 0.0000 0.0000 0.0000
103 0.00313 0.0 0.0 -31.14178 -31.14178 -31.14178 -31.13865 0.0000 0.0000 0.0000 0.0000
104 0.00300 0.0 0.0 -31.14287 -31.14287 -31.14287 -31.13987 0.0000 0.0000 0.0000 0.0000
105 0.00285 0.0 0.0 -31.14390 -31.14390 -31.14390 -31.14105 0.0000 0.0000 0.0000 0.0000
106 0.00270 0.0 0.0 -31.14486 -31.14486 -31.14486 -31.14216 0.0000 0.0000 0.0000 0.0000
107 0.00254 0.0 0.0 -31.14575 -31.14575 -31.14575 -31.14320 0.0000 0.0000 0.0000 0.0000
108 0.00239 0.0 0.0 -31.14658 -31.14658 -31.14658 -31.14419 0.0000 0.0000 0.0000 0.0000
109 0.00223 0.0 0.0 -31.14734 -31.14734 -31.14734 -31.14511 0.0000 0.0000 0.0000 0.0000
110 0.00207 0.0 0.0 -31.14804 -31.14804 -31.14804 -31.14597 0.0000 0.0000 0.0000 0.0000
111 0.00191 0.0 0.0 -31.14868 -31.14868 -31.14868 -31.14677 0.0000 0.0000 0.0000 0.0000
112 0.00176 0.0 0.0 -31.14926 -31.14926 -31.14926 -31.14750 0.0000 0.0000 0.0000 0.0000
113 0.00161 0.0 0.0 -31.14978 -31.14978 -31.14978 -31.14817 0.0000 0.0000 0.0000 0.0000
114 0.00147 0.0 0.0 -31.15026 -31.15026 -31.15026 -31.14879 0.0000 0.0000 0.0000 0.0000
115 0.00133 0.0 0.0 -31.15068 -31.15068 -31.15068 -31.14935 0.0000 0.0000 0.0000 0.0000
116 0.00121 0.0 0.0 -31.15106 -31.15106 -31.15106 -31.14985 0.0000 0.0000 0.0000 0.0000
117 0.00109 0.0 0.0 -31.15140 -31.15140 -31.15140 -31.15031 0.0000 0.0000 0.0000 0.0000
118 0.00098 0.0 0.0 -31.15170 -31.15170 -31.15170 -31.15073 0.0000 0.0000 0.0000 0.0000
119 0.00087 0.0 0.0 -31.15197 -31.15197 -31.15197 -31.15110 0.0000 0.0000 0.0000 0.0000
120 0.00078 0.0 0.0 -31.15221 -31.15221 -31.15221 -31.15143 0.0000 0.0000 0.0000 0.0000
121 0.00069 0.0 0.0 -31.15241 -31.15241 -31.15241 -31.15172 0.0000 0.0000 0.0000 0.0000
122 0.00061 0.0 0.0 -31.15260 -31.15260 -31.15260 -31.15198 0.0000 0.0000 0.0000 0.0000
123 0.00054 0.0 0.0 -31.15276 -31.15276 -31.15276 -31.15221 0.0000 0.0000 0.0000 0.0000
124 0.00048 0.0 0.0 -31.15290 -31.15290 -31.15290 -31.15242 0.0000 0.0000 0.0000 0.0000
125 0.00042 0.0 0.0 -31.15302 -31.15302 -31.15302 -31.15260 0.0000 0.0000 0.0000 0.0000
126 0.00037 0.0 0.0 -31.15312 -31.15312 -31.15312 -31.15275 0.0000 0.0000 0.0000 0.0000
127 0.00032 0.0 0.0 -31.15322 -31.15322 -31.15322 -31.15289 0.0000 0.0000 0.0000 0.0000
128 0.00028 0.0 0.0 -31.15330 -31.15330 -31.15330 -31.15301 0.0000 0.0000 0.0000 0.0000
129 0.00025 0.0 0.0 -31.15337 -31.15337 -31.15337 -31.15312 0.0000 0.0000 0.0000 0.0000
130 0.00021 0.0 0.0 -31.15342 -31.15342 -31.15342 -31.15321 0.0000 0.0000 0.0000 0.0000
131 0.00019 0.0 0.0 -31.15348 -31.15348 -31.15348 -31.15329 0.0000 0.0000 0.0000 0.0000
132 0.00016 0.0 0.0 -31.15352 -31.15352 -31.15352 -31.15336 0.0000 0.0000 0.0000 0.0000
133 0.00014 0.0 0.0 -31.15356 -31.15356 -31.15356 -31.15342 0.0000 0.0000 0.0000 0.0000
134 0.00012 0.0 0.0 -31.15359 -31.15359 -31.15359 -31.15347 0.0000 0.0000 0.0000 0.0000
135 0.00010 0.0 0.0 -31.15362 -31.15362 -31.15362 -31.15352 0.0000 0.0000 0.0000 0.0000
136 0.00009 0.0 0.0 -31.15365 -31.15365 -31.15365 -31.15356 0.0000 0.0000 0.0000 0.0000
137 0.00008 0.0 0.0 -31.15367 -31.15367 -31.15367 -31.15359 0.0000 0.0000 0.0000 0.0000
138 0.00007 0.0 0.0 -31.15368 -31.15368 -31.15368 -31.15362 0.0000 0.0000 0.0000 0.0000
139 0.00006 0.0 0.0 -31.15370 -31.15370 -31.15370 -31.15364 0.0000 0.0000 0.0000 0.0000
140 0.00005 0.0 0.0 -31.15371 -31.15371 -31.15371 -31.15366 0.0000 0.0000 0.0000 0.0000
141 0.00004 0.0 0.0 -31.15372 -31.15372 -31.15372 -31.15368 0.0000 0.0000 0.0000 0.0000
142 0.00004 0.0 0.0 -31.15373 -31.15373 -31.15373 -31.15370 0.0000 0.0000 0.0000 0.0000
143 0.00003 0.0 0.0 -31.15374 -31.15374 -31.15374 -31.15371 0.0000 0.0000 0.0000 0.0000
144 0.00003 0.0 0.0 -31.15375 -31.15375 -31.15375 -31.15372 0.0000 0.0000 0.0000 0.0000
145 0.00002 0.0 0.0 -31.15376 -31.15376 -31.15376 -31.15373 0.0000 0.0000 0.0000 0.0000
146 0.00002 0.0 0.0 -31.15376 -31.15376 -31.15376 -31.15374 0.0000 0.0000 0.0000 0.0000
147 0.00002 0.0 0.0 -31.15376 -31.15376 -31.15376 -31.15375 0.0000 0.0000 0.0000 0.0000
148 0.00001 0.0 0.0 -31.15377 -31.15377 -31.15377 -31.15375 0.0000 0.0000 0.0000 0.0000
149 0.00001 0.0 0.0 -31.15377 -31.15377 -31.15377 -31.15376 0.0000 0.0000 0.0000 0.0000
150 0.00001 0.0 0.0 -31.15377 -31.15377 -31.15377 -31.15376 0.0000 0.0000 0.0000 0.0000
151 0.00001 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15377 0.0000 0.0000 0.0000 0.0000
152 0.00001 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15377 0.0000 0.0000 0.0000 0.0000
153 0.00001 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15377 0.0000 0.0000 0.0000 0.0000
154 0.00001 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15378 0.0000 0.0000 0.0000 0.0000
155 0.00000 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15378 0.0000 0.0000 0.0000 0.0000
156 0.00000 0.0 0.0 -31.15378 -31.15378 -31.15378 -31.15378 0.0000 0.0000 0.0000 0.0000
157 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15378 0.0000 0.0000 0.0000 0.0000
158 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15378 0.0000 0.0000 0.0000 0.0000
159 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15378 0.0000 0.0000 0.0000 0.0000
160 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15378 0.0000 0.0000 0.0000 0.0000
161 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
162 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
163 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
164 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
165 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
166 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
167 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
168 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
169 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
170 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
171 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
172 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
173 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
174 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
175 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
176 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
177 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
178 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
179 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
180 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
181 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
182 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
183 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
184 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
185 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
186 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
187 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
188 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
189 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
190 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
191 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
192 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
193 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
194 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
195 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
196 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
197 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
198 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
199 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 200
from rhoofr: total integrated electronic density
in g-space = 32.000000 in r-space = 32.000000
total energy = -31.15379 Hartree a.u.
kinetic energy = 12.29609 Hartree a.u.
electrostatic energy = -38.46068 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.03679 Hartree a.u.
n-l pseudopotential energy = 7.53602 Hartree a.u.
exchange-correlation energy = -9.48843 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.26 -3.43 -3.43 -3.43 -3.43 -3.43 -3.43 1.24 1.24 1.24
1.24 1.24 1.24 3.99 3.99 3.99
Allocated memory (kb) = 10012
CELL_PARAMETERS
10.60000000 0.00000000 0.00000000
0.00000000 10.60000000 0.00000000
0.00000000 0.00000000 10.60000000
System Density [g/cm^3] : 2.1136
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.80546363 0.00000002 -0.00000003
0.00000002 -0.80546335 -0.00000005
-0.00000003 -0.00000005 -0.80546365
ATOMIC_POSITIONS
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.530000E+01 0.530000E+01
Si 0.530000E+01 0.000000E+00 0.530000E+01
Si 0.530000E+01 0.530000E+01 0.000000E+00
Si 0.265000E+01 0.265000E+01 0.265000E+01
Si 0.265000E+01 0.795000E+01 0.795000E+01
Si 0.795000E+01 0.265000E+01 0.795000E+01
Si 0.795000E+01 0.795000E+01 0.265000E+01
ATOMIC_VELOCITIES
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
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):
Si -0.600543E-07 0.399724E-06 -0.272731E-05
Si 0.390139E-07 0.310720E-06 -0.752962E-05
Si -0.180534E-06 -0.414824E-06 0.758538E-05
Si 0.202130E-06 -0.295584E-06 0.267202E-05
Si 0.341083E-05 -0.456883E-05 0.145006E-05
Si -0.183993E-05 -0.629477E-05 -0.756263E-06
Si 0.174198E-05 0.616148E-05 -0.168221E-05
Si -0.331243E-05 0.470220E-05 0.989126E-06
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
200 0.00000 0.0 0.0 -31.15379 -31.15379 -31.15379 -31.15379 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch/daily_test/espresso/tmp//si_50.save
restart file written in 0.030 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.73541 0.73541 (AU)
ekin : 13.13451 13.13451 (AU)
epot : -50.76181 -50.76181 (AU)
total energy : -30.06759 -30.06759 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -30.06759 -30.06759 (AU)
econs : -30.06759 -30.06759 (AU)
pressure : 15.72940 15.72940 (Gpa)
volume : 1191.01600 1191.01600 (AU)
initialize : 0.28s CPU 0.29s WALL ( 1 calls)
total_time : 6.52s CPU 6.64s WALL ( 200 calls)
formf : 0.02s CPU 0.03s WALL ( 1 calls)
rhoofr : 2.69s CPU 2.72s WALL ( 201 calls)
vofrho : 1.40s CPU 1.46s WALL ( 201 calls)
dforce : 1.49s CPU 1.52s WALL ( 1608 calls)
calphi : 0.01s CPU 0.01s WALL ( 201 calls)
ortho : 0.12s CPU 0.09s WALL ( 201 calls)
ortho_iter : 0.02s CPU 0.02s WALL ( 201 calls)
rsg : 0.02s CPU 0.02s WALL ( 201 calls)
rhoset : 0.02s CPU 0.02s WALL ( 201 calls)
updatc : 0.01s CPU 0.02s WALL ( 201 calls)
gram : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.00s CPU 0.00s WALL ( 201 calls)
calbec : 0.04s CPU 0.06s WALL ( 202 calls)
prefor : 0.03s CPU 0.02s WALL ( 201 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
nlfl : 0.00s CPU 0.00s WALL ( 201 calls)
nlfq : 0.18s CPU 0.18s WALL ( 201 calls)
nlsm1 : 0.04s CPU 0.06s WALL ( 604 calls)
nlsm2 : 0.18s CPU 0.18s WALL ( 201 calls)
fft : 1.75s CPU 1.74s WALL ( 2412 calls)
ffts : 0.28s CPU 0.29s WALL ( 402 calls)
fftw : 1.94s CPU 1.99s WALL ( 4824 calls)
CP : 6.84s CPU 6.96s WALL
This run was terminated on: 11:58: 1 30Aug2010
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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